LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 Created orthogonal box = (0 0 0) to (6.82446 3.94011 186.591) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.09929 7.88021 9.65125 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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -211.86018 -211.86018 268.49195 -370.40438 -370.40438 1546.2846 -211.86018 0 100 -212.09873 -212.09873 -11.265716 -16.933764 7.4293491 -24.292734 -212.09873 0 200 -212.10082 -212.10082 10.791514 -21.779912 19.568385 34.586071 -212.10082 0 300 -212.10229 -212.10229 2.5348917 0.31778251 12.400569 -5.113676 -212.10229 0 400 -212.39419 -212.39419 -42.261573 163.2461 -90.67594 -199.35488 -212.39419 0 500 -212.42337 -212.42337 92.626887 30.502774 50.697653 196.68023 -212.42337 0 600 -212.46458 -212.46458 14.470862 74.744577 22.297611 -53.629602 -212.46458 0 700 -212.49178 -212.49178 -98.15519 -86.645974 -84.676065 -123.14353 -212.49178 0 800 -212.5042 -212.5042 -8.4064436 -13.633173 10.432528 -22.018687 -212.5042 0 900 -212.51135 -212.51135 -2.805548 -1.9204483 0.65432882 -7.1505247 -212.51135 0 1000 -212.51512 -212.51512 -13.682953 26.939362 -24.726838 -43.261382 -212.51512 0 1100 -212.52136 -212.52136 -0.72982563 1.4021407 -1.2729039 -2.3187137 -212.52136 0 1200 -212.52322 -212.52322 -10.107098 -14.5961 -8.0309819 -7.6942118 -212.52322 0 1300 -212.52396 -212.52396 -0.81296479 11.839138 7.0785459 -21.356579 -212.52396 0 1400 -212.52514 -212.52514 -13.664597 -8.7262768 -9.8218702 -22.445645 -212.52514 0 1500 -212.52673 -212.52673 3.0391329 2.4629428 6.1856589 0.4687969 -212.52673 0 1600 -212.52691 -212.52691 -0.96644135 -7.8483992 4.921271 0.027804086 -212.52691 0 1700 -212.52701 -212.52701 0.75649613 5.8171832 2.3849786 -5.9326734 -212.52701 0 1800 -212.52715 -212.52715 -1.6650347 -0.86457861 -2.8100135 -1.3205119 -212.52715 0 1900 -212.52717 -212.52717 -0.9072767 -3.7719339 -2.2230211 3.2731249 -212.52717 0 2000 -212.52719 -212.52719 -3.2445172 -2.3021621 -4.5872116 -2.844178 -212.52719 0 2100 -212.5272 -212.5272 0.4194844 0.13093685 0.35677704 0.77073931 -212.5272 0 2200 -212.52721 -212.52721 -0.21401097 -0.072568773 -0.24633456 -0.32312958 -212.52721 0 2300 -212.52721 -212.52721 0.020528227 -0.16905294 -0.042123309 0.27276094 -212.52721 0 2400 -212.52721 -212.52721 0.28247887 0.59942062 0.33938832 -0.091372329 -212.52721 0 2500 -212.52721 -212.52721 0.091409178 0.59460253 -0.15672762 -0.16364737 -212.52721 0 2600 -212.52721 -212.52721 -0.015555679 -0.045238668 -0.014054656 0.012626286 -212.52721 0 2700 -212.52721 -212.52721 0.018970997 0.015201893 0.079160114 -0.037449017 -212.52721 0 2800 -212.52721 -212.52721 0.012363289 0.037812719 -0.045085204 0.044362353 -212.52721 0 2900 -212.52721 -212.52721 -0.0048032432 -0.0055084811 -0.0054481317 -0.0034531168 -212.52721 0 3000 -212.52721 -212.52721 -0.00039872843 0.00083128332 0.0010402724 -0.003067741 -212.52721 0 3100 -212.52721 -212.52721 -0.00039261344 -0.0049311321 0.00076270117 0.0029905906 -212.52721 0 3196 -212.52721 -212.52721 -1.2013354e-05 0.000211054 -0.00026844899 2.1354929e-05 -212.52721 0 Loop time of 113.211 on 1 procs for 3196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.860178847 -212.52720925 -212.52720925 Force two-norm initial, final = 5.33447 1.12304e-06 Force max component initial, final = 4.84223 8.38002e-07 Final line search alpha, max atom move = 1 8.38002e-07 Iterations, force evaluations = 3196 6387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.833 | 90.833 | 90.833 | 0.0 | 80.23 Neigh | 15.529 | 15.529 | 15.529 | 0.0 | 13.72 Comm | 2.4539 | 2.4539 | 2.4539 | 0.0 | 2.17 Output | 0.017575 | 0.017575 | 0.017575 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.378 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 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 = 1818 Dangerous builds = 1220 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3196 -211.84605 -211.84605 278.45609 395.27039 -1122.106 1562.2039 -211.84605 0 3200 -212.01405 -212.01405 303.60668 -421.0832 320.9077 1010.9955 -212.01405 0 3300 -212.29498 -212.29498 30.262409 138.30639 -39.819223 -7.6999407 -212.29498 0 3400 -212.40094 -212.40094 125.41224 97.926018 52.110088 226.20062 -212.40094 0 3500 -212.47277 -212.47277 -51.673135 -10.171435 -87.302379 -57.54559 -212.47277 0 3600 -212.51184 -212.51184 2.1387992 -9.2280704 -36.539282 52.18375 -212.51184 0 3700 -212.5172 -212.5172 0.58602021 16.859169 -13.723553 -1.3775562 -212.5172 0 3800 -212.51908 -212.51908 -2.2994223 -3.345783 -5.0766142 1.5241302 -212.51908 0 3900 -212.51979 -212.51979 0.94805085 -17.732929 20.358959 0.21812304 -212.51979 0 4000 -212.52022 -212.52022 0.66768425 8.0341983 -6.4524867 0.42134117 -212.52022 0 4100 -212.52044 -212.52044 0.042413003 3.0498821 -2.9487575 0.026114437 -212.52044 0 4200 -212.52053 -212.52053 0.11970446 0.54478928 -4.2567808 4.0711049 -212.52053 0 4300 -212.52059 -212.52059 -0.54850738 -1.0607697 -0.91354063 0.32878814 -212.52059 0 4400 -212.52064 -212.52064 -0.85044784 -4.5058067 1.4675012 0.48696193 -212.52064 0 4500 -212.52067 -212.52067 -1.2502008 -1.611105 -1.0601797 -1.0793175 -212.52067 0 4600 -212.52071 -212.52071 1.0705013 1.2363501 1.4865917 0.48856205 -212.52071 0 4700 -212.52072 -212.52072 0.66738183 1.4842996 5.060576 -4.5427302 -212.52072 0 4800 -212.52074 -212.52074 -0.93451516 -1.2974598 -1.8401991 0.33411343 -212.52074 0 4900 -212.52074 -212.52074 -0.005643703 1.3649218 -0.16674704 -1.2151059 -212.52074 0 5000 -212.52076 -212.52076 1.1980697 3.4641396 -1.6378913 1.7679609 -212.52076 0 5100 -212.52076 -212.52076 0.35277171 0.13058849 0.27157933 0.65614731 -212.52076 0 5200 -212.52076 -212.52076 0.062839898 -0.028464172 0.19343495 0.023548915 -212.52076 0 5300 -212.52076 -212.52076 -0.015088072 0.058429726 -0.0097237801 -0.093970163 -212.52076 0 5400 -212.52076 -212.52076 -0.0058541451 0.01342369 0.0094977371 -0.040483862 -212.52076 0 5500 -212.52076 -212.52076 -0.00046538464 0.0014016807 0.0027958061 -0.0055936407 -212.52076 0 5503 -212.52076 -212.52076 0.0004385511 -0.0012833497 0.0017787534 0.00082024963 -212.52076 0 Loop time of 78.6736 on 1 procs for 2307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.846048032 -212.520764062 -212.520764062 Force two-norm initial, final = 6.3288 1.71915e-05 Force max component initial, final = 4.89187 5.58846e-06 Final line search alpha, max atom move = 1 5.58846e-06 Iterations, force evaluations = 2307 4613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.192 | 65.192 | 65.192 | 0.0 | 82.86 Neigh | 8.4871 | 8.4871 | 8.4871 | 0.0 | 10.79 Comm | 1.7663 | 1.7663 | 1.7663 | 0.0 | 2.25 Output | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.228 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 960 Dangerous builds = 586 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5503 -212.52076 -212.52076 0.00043855115 -0.0012833497 0.0017787535 0.00082024964 -212.52076 0 5600 -212.52076 -212.52076 -5.0069502e-08 -1.8664125e-06 1.5593651e-06 1.5683891e-07 -212.52076 0 5670 -212.52076 -212.52076 2.9549965e-07 1.9106753e-08 5.9278304e-07 2.7460917e-07 -212.52076 0 Loop time of 5.09692 on 1 procs for 167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.520764062 -212.520764062 -212.520764062 Force two-norm initial, final = 1.26631e-05 2.06318e-09 Force max component initial, final = 5.56995e-06 1.85623e-09 Final line search alpha, max atom move = 1 1.85623e-09 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7111 | 4.7111 | 4.7111 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094738 | 0.094738 | 0.094738 | 0.0 | 1.86 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.016657 | 0.016657 | 0.016657 | 0.0 | 0.33 Other | | 0.2744 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5670 -212.51436 -212.51436 2.8169864 -88.840784 83.049273 14.24247 -212.51436 0 5700 -212.51448 -212.51448 0.30691429 -1.5019885 1.1944285 1.2283029 -212.51448 0 5800 -212.51448 -212.51448 0.49603564 1.1342487 0.47817459 -0.1243164 -212.51448 0 5900 -212.51448 -212.51448 0.14427834 0.16188134 0.16617406 0.10477961 -212.51448 0 6000 -212.51448 -212.51448 0.001549387 0.00681687 0.0063553276 -0.0085240365 -212.51448 0 6100 -212.51448 -212.51448 6.6362729e-08 -5.7306513e-06 -7.9271775e-06 1.3856917e-05 -212.51448 0 6200 -212.51448 -212.51448 -4.5103739e-09 -6.3189612e-09 -5.2277493e-09 -1.9844112e-09 -212.51448 0 6300 -212.51448 -212.51448 1.5289228e-09 2.2911112e-09 3.6566511e-09 -1.3609939e-09 -212.51448 0 6400 -212.51448 -212.51448 1.0711441e-08 1.120658e-08 1.6557097e-09 1.9272033e-08 -212.51448 0 6500 -212.51448 -212.51448 1.6307724e-09 2.0752938e-09 2.3604092e-09 4.5661424e-10 -212.51448 0 6600 -212.51448 -212.51448 6.5415334e-11 7.5135712e-10 -1.1256369e-10 -4.4254744e-10 -212.51448 0 6610 -212.51448 -212.51448 6.1999441e-11 -6.0849935e-10 4.2795911e-10 3.6653857e-10 -212.51448 0 Loop time of 28.5575 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 = -212.514356045 -212.514483987 -212.514483987 Force two-norm initial, final = 0.383579 3.48861e-12 Force max component initial, final = 0.278194 1.90624e-12 Final line search alpha, max atom move = 1 1.90624e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.574 | 26.574 | 26.574 | 0.0 | 93.05 Neigh | 0.052403 | 0.052403 | 0.052403 | 0.0 | 0.18 Comm | 0.47352 | 0.47352 | 0.47352 | 0.0 | 1.66 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 0.01 Other | | 1.455 | | | 5.10 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: 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 = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6610 -212.49824 -212.49824 2.3003741 -103.18291 78.114429 31.969607 -212.49824 0 6700 -212.49846 -212.49846 -0.7625491 -2.487937 0.08675519 0.11353453 -212.49846 0 6800 -212.49846 -212.49846 0.035097706 0.026283974 0.0080396661 0.070969479 -212.49846 0 6900 -212.49846 -212.49846 0.016993114 0.051410684 -0.13654254 0.1361112 -212.49846 0 7000 -212.49846 -212.49846 -0.0018419352 -0.0010571411 -0.0019094718 -0.0025591926 -212.49846 0 7100 -212.49846 -212.49846 -6.7621097e-07 -1.2095838e-05 9.9726224e-06 9.4583036e-08 -212.49846 0 7181 -212.49846 -212.49846 6.5436218e-08 7.9535078e-08 5.2424482e-08 6.4349095e-08 -212.49846 0 Loop time of 17.625 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.498236253 -212.498460706 -212.498460706 Force two-norm initial, final = 0.418166 3.61215e-10 Force max component initial, final = 0.32311 2.49172e-10 Final line search alpha, max atom move = 1 2.49172e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.312 | 16.312 | 16.312 | 0.0 | 92.55 Neigh | 0.28155 | 0.28155 | 0.28155 | 0.0 | 1.60 Comm | 0.22352 | 0.22352 | 0.22352 | 0.0 | 1.27 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.01 Other | | 0.8067 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 7181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7181 -212.47649 -212.47649 3.8708674 -100.31492 69.055882 42.871638 -212.47649 0 7200 -212.47675 -212.47675 -1.3977541 -2.0450397 -0.28371315 -1.8645094 -212.47675 0 7300 -212.47678 -212.47678 0.60732634 0.6039093 0.80415441 0.41391532 -212.47678 0 7400 -212.47679 -212.47679 -0.060507214 -0.040076849 -0.1071479 -0.034296897 -212.47679 0 7500 -212.47679 -212.47679 0.11604377 -0.029819265 0.30274141 0.075209156 -212.47679 0 7600 -212.47679 -212.47679 0.036787022 0.040536585 0.057071193 0.012753286 -212.47679 0 7700 -212.47679 -212.47679 0.00059722852 0.00060118697 0.00083589002 0.00035460856 -212.47679 0 7800 -212.47679 -212.47679 3.9841006e-05 9.7465944e-06 6.3487183e-05 4.6289241e-05 -212.47679 0 7900 -212.47679 -212.47679 1.6830349e-06 -1.237855e-06 -6.130974e-07 6.9000571e-06 -212.47679 0 8000 -212.47679 -212.47679 9.2573519e-10 8.8616251e-11 1.4797293e-09 1.20886e-09 -212.47679 0 8100 -212.47679 -212.47679 4.9732819e-10 1.3879449e-09 1.4766648e-09 -1.3726251e-09 -212.47679 0 8200 -212.47679 -212.47679 -1.5553598e-10 -5.5210223e-11 -1.1533497e-10 -2.9606274e-10 -212.47679 0 8226 -212.47679 -212.47679 7.2605011e-12 1.8218756e-10 -4.0146523e-10 2.4105918e-10 -212.47679 0 Loop time of 32.2088 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.476487194 -212.476786126 -212.476786126 Force two-norm initial, final = 0.405695 1.98106e-12 Force max component initial, final = 0.314133 1.25681e-12 Final line search alpha, max atom move = 1 1.25681e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.076 | 30.076 | 30.076 | 0.0 | 93.38 Neigh | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.48 Comm | 0.62881 | 0.62881 | 0.62881 | 0.0 | 1.95 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 0.01 Other | | 1.348 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 8226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8226 -212.45294 -212.45294 11.644505 -82.821758 62.58241 55.172864 -212.45294 0 8300 -212.45327 -212.45327 -0.01160619 -0.049200431 0.011929584 0.0024522779 -212.45327 0 8400 -212.45327 -212.45327 -0.18064841 -0.10686888 -0.37079381 -0.064282531 -212.45327 0 8500 -212.45327 -212.45327 0.02342724 0.19377981 -0.15643359 0.0329355 -212.45327 0 8600 -212.45327 -212.45327 -0.096685557 -0.13817005 -0.176799 0.024912376 -212.45327 0 8700 -212.45327 -212.45327 -0.00070030265 0.007050541 -0.0013063453 -0.0078451037 -212.45327 0 8772 -212.45327 -212.45327 -7.8600766e-06 3.3497328e-05 -8.0751477e-06 -4.9002411e-05 -212.45327 0 Loop time of 17.0139 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.452936831 -212.453273957 -212.453273957 Force two-norm initial, final = 0.370022 2.12741e-07 Force max component initial, final = 0.25936 1.5344e-07 Final line search alpha, max atom move = 1 1.5344e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 89.81 Neigh | 0.60714 | 0.60714 | 0.60714 | 0.0 | 3.57 Comm | 0.34468 | 0.34468 | 0.34468 | 0.0 | 2.03 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.01 Other | | 0.7804 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8772 -212.43091 -212.43091 4.0128271 -75.164509 47.47675 39.72624 -212.43091 0 8800 -212.43115 -212.43115 1.1154623 0.19735993 0.41091919 2.7381078 -212.43115 0 8900 -212.43116 -212.43116 -0.88867631 -1.2472222 -0.91057502 -0.50823169 -212.43116 0 9000 -212.43116 -212.43116 0.04197056 -0.21329992 0.092271539 0.24694006 -212.43116 0 9100 -212.43116 -212.43116 -0.00028106694 -0.00091783533 0.00035931424 -0.00028467974 -212.43116 0 9200 -212.43116 -212.43116 -0.00020260498 -0.0012263025 0.00071629049 -9.7802952e-05 -212.43116 0 9278 -212.43116 -212.43116 -5.194754e-07 1.4864072e-06 3.1711434e-07 -3.3619477e-06 -212.43116 0 Loop time of 15.6586 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.430914938 -212.43116479 -212.43116479 Force two-norm initial, final = 0.30688 1.21974e-08 Force max component initial, final = 0.235397 1.05279e-08 Final line search alpha, max atom move = 1 1.05279e-08 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.502 | 14.502 | 14.502 | 0.0 | 92.61 Neigh | 0.28011 | 0.28011 | 0.28011 | 0.0 | 1.79 Comm | 0.24708 | 0.24708 | 0.24708 | 0.0 | 1.58 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.6284 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 9278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9278 -212.41288 -212.41288 7.7968623 -55.891822 37.452953 41.829455 -212.41288 0 9300 -212.41305 -212.41305 3.4767008 -0.31281862 5.1212286 5.6216923 -212.41305 0 9400 -212.41306 -212.41306 -0.007249387 -0.033069603 0.07060589 -0.059284448 -212.41306 0 9500 -212.41306 -212.41306 0.011422151 0.0029776464 0.0024737002 0.028815106 -212.41306 0 9600 -212.41306 -212.41306 0.007643882 0.062977453 0.013710123 -0.05375593 -212.41306 0 9700 -212.41306 -212.41306 6.1978596e-05 4.1495444e-05 4.5580697e-05 9.8859648e-05 -212.41306 0 9800 -212.41306 -212.41306 4.0968919e-08 1.050596e-06 3.3504753e-07 -1.2627367e-06 -212.41306 0 9822 -212.41306 -212.41306 9.516228e-08 1.185596e-07 8.5792858e-08 8.113438e-08 -212.41306 0 Loop time of 16.7454 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 = -212.412882217 -212.413064451 -212.413064451 Force two-norm initial, final = 0.249756 1.17603e-09 Force max component initial, final = 0.175044 3.71409e-10 Final line search alpha, max atom move = 1 3.71409e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 93.30 Neigh | 0.19307 | 0.19307 | 0.19307 | 0.0 | 1.15 Comm | 0.21665 | 0.21665 | 0.21665 | 0.0 | 1.29 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.041941 | 0.041941 | 0.041941 | 0.0 | 0.25 Other | | 0.67 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 9822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9822 -212.4008 -212.4008 6.0795009 -33.741951 23.610736 28.369718 -212.4008 0 9900 -212.40088 -212.40088 -0.26169027 -0.40410611 -1.1655459 0.78458125 -212.40088 0 10000 -212.40088 -212.40088 -0.035696819 -0.24452093 0.23118033 -0.093749857 -212.40088 0 10100 -212.40088 -212.40088 -0.0071907872 -0.090438686 0.010590864 0.058275461 -212.40088 0 10200 -212.40088 -212.40088 0.031797149 0.090044905 -0.1708334 0.17617994 -212.40088 0 10300 -212.40088 -212.40088 0.0032591445 -0.00036503758 0.0088652531 0.0012772181 -212.40088 0 10400 -212.40088 -212.40088 0.00060266613 -0.00093973324 0.0023534138 0.00039431785 -212.40088 0 10500 -212.40088 -212.40088 0.00014464706 2.4873147e-05 0.000330935 7.8133017e-05 -212.40088 0 10600 -212.40088 -212.40088 -4.8307051e-09 2.434746e-07 4.6986958e-07 -7.278363e-07 -212.40088 0 10641 -212.40088 -212.40088 1.1979392e-10 1.6088657e-08 1.5457895e-08 -3.1187171e-08 -212.40088 0 Loop time of 25.3503 on 1 procs for 819 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40079582 -212.40087733 -212.40087733 Force two-norm initial, final = 0.157818 1.304e-10 Force max component initial, final = 0.10568 9.76739e-11 Final line search alpha, max atom move = 1 9.76739e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.404 | 23.404 | 23.404 | 0.0 | 92.32 Neigh | 0.3353 | 0.3353 | 0.3353 | 0.0 | 1.32 Comm | 0.32843 | 0.32843 | 0.32843 | 0.0 | 1.30 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.07 Other | | 1.264 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10641 -212.39598 -212.39598 0.50682885 -11.33227 8.5135926 4.3391638 -212.39598 0 10700 -212.39599 -212.39599 0.17615599 0.20294843 0.10294674 0.22257282 -212.39599 0 10800 -212.39599 -212.39599 -0.032340085 0.038696734 -0.09858533 -0.037131659 -212.39599 0 10900 -212.39599 -212.39599 -0.15831109 -0.15648656 -0.14518883 -0.17325788 -212.39599 0 11000 -212.39599 -212.39599 -0.006575832 -0.0064416956 -0.0066272952 -0.0066585052 -212.39599 0 11100 -212.39599 -212.39599 -7.0073881e-05 -0.00011042677 -0.00010666346 6.8685892e-06 -212.39599 0 11200 -212.39599 -212.39599 -3.8026109e-07 -6.5456508e-07 -1.0981031e-07 -3.7640787e-07 -212.39599 0 11300 -212.39599 -212.39599 -7.2864815e-08 -1.335032e-07 -2.0861598e-08 -6.4229647e-08 -212.39599 0 11400 -212.39599 -212.39599 -1.4200753e-09 -8.3433391e-10 -8.4022051e-09 4.9763131e-09 -212.39599 0 11500 -212.39599 -212.39599 1.1501953e-09 1.189153e-09 1.0684192e-09 1.1930137e-09 -212.39599 0 11505 -212.39599 -212.39599 -5.909238e-10 1.0683086e-09 -4.1414711e-10 -2.4269328e-09 -212.39599 0 Loop time of 27.5738 on 1 procs for 864 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395982892 -212.39599399 -212.39599399 Force two-norm initial, final = 0.0471533 8.54038e-12 Force max component initial, final = 0.0354939 7.60136e-12 Final line search alpha, max atom move = 1 7.60136e-12 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.707 | 25.707 | 25.707 | 0.0 | 93.23 Neigh | 0.04041 | 0.04041 | 0.04041 | 0.0 | 0.15 Comm | 0.50712 | 0.50712 | 0.50712 | 0.0 | 1.84 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0019674 | 0.0019674 | 0.0019674 | 0.0 | 0.01 Other | | 1.317 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 11505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11505 -212.39882 -212.39882 -0.50945901 7.4415305 -8.0638193 -0.90608819 -212.39882 0 11600 -212.39882 -212.39882 -0.0041730761 -0.017075412 0.0027947305 0.0017614527 -212.39882 0 11700 -212.39882 -212.39882 0.006941538 0.0043475577 0.0059429878 0.010534069 -212.39882 0 11800 -212.39882 -212.39882 0.00018556495 -0.0042174235 0.0035185846 0.0012555337 -212.39882 0 11900 -212.39882 -212.39882 0.0074549136 0.0083848601 0.0068661678 0.0071137129 -212.39882 0 12000 -212.39882 -212.39882 7.5130852e-07 -3.0435838e-06 -2.756173e-06 8.0536824e-06 -212.39882 0 12009 -212.39882 -212.39882 -1.7782301e-09 7.6480521e-08 -7.4159301e-08 -7.6559101e-09 -212.39882 0 Loop time of 16.1333 on 1 procs for 504 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.398819825 -212.398824654 -212.398824654 Force two-norm initial, final = 0.0348888 1.04302e-09 Force max component initial, final = 0.0252569 2.39538e-10 Final line search alpha, max atom move = 0.5 1.19769e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.231 | 15.231 | 15.231 | 0.0 | 94.41 Neigh | 0.0056896 | 0.0056896 | 0.0056896 | 0.0 | 0.04 Comm | 0.20335 | 0.20335 | 0.20335 | 0.0 | 1.26 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.01 Other | | 0.6912 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12009 -212.40911 -212.40911 -6.8949711 26.428398 -21.926406 -25.186905 -212.40911 0 12100 -212.40917 -212.40917 -0.011892517 0.060465126 0.38643652 -0.4825792 -212.40917 0 12200 -212.40917 -212.40917 -0.25551805 -0.38676074 -0.36356683 -0.016226583 -212.40917 0 12300 -212.40917 -212.40917 -0.0089712966 0.062521314 -0.2527802 0.163345 -212.40917 0 12400 -212.40917 -212.40917 0.0060375225 0.0046626654 0.0068656143 0.0065842877 -212.40917 0 12500 -212.40917 -212.40917 -0.0039704581 -0.0065969286 0.0096683209 -0.014982767 -212.40917 0 12600 -212.40917 -212.40917 -0.00038070401 -0.0016233419 -0.00054371724 0.0010249471 -212.40917 0 12700 -212.40917 -212.40917 3.4240659e-05 3.5428134e-05 2.4196441e-05 4.3097401e-05 -212.40917 0 12759 -212.40917 -212.40917 2.9909929e-08 -7.250022e-06 3.2985068e-06 4.0412449e-06 -212.40917 0 Loop time of 24.2728 on 1 procs for 750 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.409107735 -212.409167813 -212.409167813 Force two-norm initial, final = 0.134354 4.41085e-08 Force max component initial, final = 0.0827767 2.27043e-08 Final line search alpha, max atom move = 1 2.27043e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.704 | 22.704 | 22.704 | 0.0 | 93.54 Neigh | 0.18569 | 0.18569 | 0.18569 | 0.0 | 0.77 Comm | 0.35027 | 0.35027 | 0.35027 | 0.0 | 1.44 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.00 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.01 Other | | 1.031 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 12759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12759 -212.42581 -212.42581 -8.8385821 45.964173 -34.243766 -38.236154 -212.42581 0 12800 -212.42595 -212.42595 -0.083149533 2.3440425 -3.2487736 0.65528246 -212.42595 0 12900 -212.42596 -212.42596 -1.2335475 -1.7003212 -1.5745508 -0.42577043 -212.42596 0 13000 -212.42596 -212.42596 -0.010075984 0.14779712 -0.17850678 0.00048170382 -212.42596 0 13100 -212.42596 -212.42596 -0.00070152548 0.004381297 -0.0031155099 -0.0033703635 -212.42596 0 13200 -212.42596 -212.42596 -3.7851607e-05 -1.1158719e-05 -6.5764231e-05 -3.663187e-05 -212.42596 0 13213 -212.42596 -212.42596 6.891712e-08 4.4781559e-06 4.3326321e-06 -8.6040366e-06 -212.42596 0 Loop time of 14.6475 on 1 procs for 454 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.425812671 -212.425962108 -212.425962108 Force two-norm initial, final = 0.21732 1.24448e-07 Force max component initial, final = 0.143958 3.06243e-08 Final line search alpha, max atom move = 0.5 1.53121e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 92.41 Neigh | 0.29136 | 0.29136 | 0.29136 | 0.0 | 1.99 Comm | 0.26719 | 0.26719 | 0.26719 | 0.0 | 1.82 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.15 Other | | 0.5315 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 13213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13213 -212.44729 -212.44729 -7.7341165 64.199289 -46.552161 -40.849477 -212.44729 0 13300 -212.44752 -212.44752 0.043379879 0.099342359 0.0075346317 0.023262648 -212.44752 0 13400 -212.44752 -212.44752 0.042993003 -0.20358285 -0.30689566 0.63945752 -212.44752 0 13500 -212.44752 -212.44752 0.004807415 0.012401695 0.0063353543 -0.004314804 -212.44752 0 13600 -212.44752 -212.44752 0.0025363688 0.01433005 -0.0099163306 0.0031953873 -212.44752 0 13700 -212.44752 -212.44752 7.4689816e-05 7.8747241e-05 8.5182247e-05 6.0139959e-05 -212.44752 0 13800 -212.44752 -212.44752 1.0107006e-08 1.2949458e-07 -3.9081605e-08 -6.0091954e-08 -212.44752 0 13900 -212.44752 -212.44752 -2.7969358e-09 -3.981063e-09 2.991763e-09 -7.4015073e-09 -212.44752 0 13940 -212.44752 -212.44752 -1.0190454e-09 4.7364412e-10 -9.6383268e-10 -2.5669477e-09 -212.44752 0 Loop time of 23.6665 on 1 procs for 727 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.447290949 -212.447523733 -212.447523733 Force two-norm initial, final = 0.28125 9.80726e-12 Force max component initial, final = 0.201059 8.0397e-12 Final line search alpha, max atom move = 1 8.0397e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.879 | 21.879 | 21.879 | 0.0 | 92.45 Neigh | 0.48297 | 0.48297 | 0.48297 | 0.0 | 2.04 Comm | 0.37636 | 0.37636 | 0.37636 | 0.0 | 1.59 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.034259 | 0.034259 | 0.034259 | 0.0 | 0.14 Other | | 0.8933 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 13940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13940 -212.47107 -212.47107 -10.220701 80.365567 -58.292835 -52.734834 -212.47107 0 14000 -212.47138 -212.47138 0.14825128 -1.3899019 -0.094127833 1.9287836 -212.47138 0 14100 -212.47139 -212.47139 0.035582365 -0.028468475 -0.099374225 0.2345898 -212.47139 0 14200 -212.47139 -212.47139 -0.072260889 -0.070868156 -0.043549773 -0.10236474 -212.47139 0 14300 -212.47139 -212.47139 0.0042193477 -0.017668925 -0.0028926648 0.033219633 -212.47139 0 14400 -212.47139 -212.47139 0.0053745867 0.0054777113 0.0048423389 0.0058037097 -212.47139 0 14500 -212.47139 -212.47139 0.00044076703 0.00046404802 0.0004637809 0.00039447216 -212.47139 0 14600 -212.47139 -212.47139 1.9775645e-05 2.280351e-05 2.8219044e-05 8.3043812e-06 -212.47139 0 14660 -212.47139 -212.47139 -3.6754954e-07 6.4161408e-06 8.3204001e-06 -1.5839189e-05 -212.47139 0 Loop time of 23.5591 on 1 procs for 720 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.471069746 -212.471387901 -212.471387901 Force two-norm initial, final = 0.353889 5.96247e-08 Force max component initial, final = 0.251676 4.96071e-08 Final line search alpha, max atom move = 1 4.96071e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 92.02 Neigh | 0.44276 | 0.44276 | 0.44276 | 0.0 | 1.88 Comm | 0.54709 | 0.54709 | 0.54709 | 0.0 | 2.32 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 0.01 Other | | 0.8883 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14660 -212.49399 -212.49399 -12.072321 87.49068 -69.776345 -53.931299 -212.49399 0 14700 -212.49429 -212.49429 2.2347402 2.0674118 1.6964149 2.940394 -212.49429 0 14800 -212.49432 -212.49432 -0.31205808 -0.80686747 -0.073282466 -0.056024316 -212.49432 0 14900 -212.49432 -212.49432 0.11236137 -0.21303522 0.38577815 0.16434119 -212.49432 0 15000 -212.49432 -212.49432 -0.18173226 -0.30018868 -0.099787952 -0.14522015 -212.49432 0 15100 -212.49432 -212.49432 0.0084657018 -0.023474728 0.028235131 0.020636703 -212.49432 0 15200 -212.49432 -212.49432 -0.0013925437 0.0012540955 0.0094577372 -0.014889464 -212.49432 0 15292 -212.49432 -212.49432 -0.00014512241 -0.00035372383 -5.4840359e-06 -7.6159371e-05 -212.49432 0 Loop time of 21.1195 on 1 procs for 632 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 = -212.493986639 -212.494320528 -212.494320528 Force two-norm initial, final = 0.39057 1.29031e-06 Force max component initial, final = 0.273972 1.10716e-06 Final line search alpha, max atom move = 1 1.10716e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 90.20 Neigh | 1.0746 | 1.0746 | 1.0746 | 0.0 | 5.09 Comm | 0.3272 | 0.3272 | 0.3272 | 0.0 | 1.55 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.01 Other | | 0.6659 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 96 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 : 15292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15292 -212.51235 -212.51235 -6.1769022 96.760252 -75.283998 -40.006961 -212.51235 0 15300 -212.51256 -212.51256 -4.4936518 -11.44962 15.094327 -17.125663 -212.51256 0 15400 -212.5126 -212.5126 0.3229802 -0.80459968 0.7887399 0.98480039 -212.5126 0 15500 -212.51261 -212.51261 0.067947442 0.14993304 0.1894701 -0.13556081 -212.51261 0 15600 -212.51261 -212.51261 -0.019264869 0.011509311 -0.18781182 0.1185079 -212.51261 0 15700 -212.51261 -212.51261 -0.0046227378 0.035906005 -0.049720049 -5.4169343e-05 -212.51261 0 15800 -212.51261 -212.51261 0.0021615774 -0.0031288245 0.0030780126 0.0065355441 -212.51261 0 15900 -212.51261 -212.51261 7.8396804e-06 -4.3385776e-05 6.8534214e-06 6.0051396e-05 -212.51261 0 16000 -212.51261 -212.51261 5.3640036e-08 1.20396e-07 7.8040443e-07 -7.3988032e-07 -212.51261 0 16084 -212.51261 -212.51261 4.1363247e-08 -1.2486877e-07 7.1629564e-08 1.7732894e-07 -212.51261 0 Loop time of 25.806 on 1 procs for 792 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.51235229 -212.512608098 -212.512608098 Force two-norm initial, final = 0.404748 7.32084e-10 Force max component initial, final = 0.302977 5.55302e-10 Final line search alpha, max atom move = 1 5.55302e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.869 | 23.869 | 23.869 | 0.0 | 92.49 Neigh | 0.57675 | 0.57675 | 0.57675 | 0.0 | 2.23 Comm | 0.48918 | 0.48918 | 0.48918 | 0.0 | 1.90 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.01 Other | | 0.8688 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 16084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16084 -212.52214 -212.52214 -6.4584683 88.791441 -83.649771 -24.517075 -212.52214 0 16100 -212.52229 -212.52229 -2.3344807 -2.8207732 -4.0111696 -0.17149928 -212.52229 0 16200 -212.5223 -212.5223 0.038723867 -0.029705623 -0.097329668 0.24320689 -212.5223 0 16300 -212.5223 -212.5223 -0.33302728 -0.060609945 -0.45674809 -0.4817238 -212.5223 0 16400 -212.5223 -212.5223 0.043411763 0.024714057 0.027373432 0.0781478 -212.5223 0 16500 -212.5223 -212.5223 -0.019216683 -0.020194338 -0.016045505 -0.021410207 -212.5223 0 16600 -212.5223 -212.5223 -0.0056144228 -0.0070366099 -0.0044728443 -0.0053338142 -212.5223 0 16700 -212.5223 -212.5223 -0.00088148949 -0.00037960074 -0.0010551496 -0.0012097181 -212.5223 0 16800 -212.5223 -212.5223 -2.8387548e-05 -2.6479576e-05 -2.7812238e-05 -3.0870831e-05 -212.5223 0 16900 -212.5223 -212.5223 1.6903193e-10 -1.2157192e-09 6.1197442e-09 -4.3969292e-09 -212.5223 0 17000 -212.5223 -212.5223 2.3657864e-09 4.602828e-09 -7.8690692e-09 1.03636e-08 -212.5223 0 17100 -212.5223 -212.5223 -4.0664414e-10 2.1559677e-09 -2.6793039e-09 -6.9659618e-10 -212.5223 0 17151 -212.5223 -212.5223 -3.0632718e-09 -4.3368706e-09 -3.6608699e-09 -1.1920748e-09 -212.5223 0 Loop time of 32.9617 on 1 procs for 1067 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 = -212.522138354 -212.522297828 -212.522297828 Force two-norm initial, final = 0.389907 1.8388e-11 Force max component initial, final = 0.278014 1.35731e-11 Final line search alpha, max atom move = 1 1.35731e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.826 | 30.826 | 30.826 | 0.0 | 93.52 Neigh | 0.13831 | 0.13831 | 0.13831 | 0.0 | 0.42 Comm | 0.42049 | 0.42049 | 0.42049 | 0.0 | 1.28 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.06 Other | | 1.557 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 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 : 17151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17151 -212.51931 -212.51931 1.2858668 82.103223 -84.909628 6.6640054 -212.51931 0 17200 -212.51942 -212.51942 -0.11396788 -0.1470032 0.030082156 -0.22498259 -212.51942 0 17300 -212.51942 -212.51942 0.00076311409 0.055662568 -0.02344164 -0.029931585 -212.51942 0 17400 -212.51942 -212.51942 0.0065209144 -0.0091674074 0.0087230964 0.020007054 -212.51942 0 17500 -212.51942 -212.51942 -0.0038944473 0.055090787 -0.02986499 -0.036909138 -212.51942 0 17600 -212.51942 -212.51942 -0.024536998 -0.070329774 0.017441759 -0.020722978 -212.51942 0 17700 -212.51942 -212.51942 2.0024691e-05 0.00031726992 -0.0002251419 -3.2053948e-05 -212.51942 0 17800 -212.51942 -212.51942 -1.0170898e-08 8.2810087e-06 -6.0148489e-06 -2.2966724e-06 -212.51942 0 17829 -212.51942 -212.51942 7.936295e-07 6.3938212e-07 8.9614429e-07 8.453621e-07 -212.51942 0 Loop time of 20.7231 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.519307707 -212.519418167 -212.519418167 Force two-norm initial, final = 0.370477 6.3177e-09 Force max component initial, final = 0.26585 2.8069e-09 Final line search alpha, max atom move = 1 2.8069e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.626 | 19.626 | 19.626 | 0.0 | 94.71 Neigh | 0.0482 | 0.0482 | 0.0482 | 0.0 | 0.23 Comm | 0.32674 | 0.32674 | 0.32674 | 0.0 | 1.58 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.7201 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 17829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17829 -212.5009 -212.5009 9.4246848 67.645743 -84.042552 44.670863 -212.5009 0 17900 -212.50114 -212.50114 0.9232281 0.33531536 0.060535067 2.3738339 -212.50114 0 18000 -212.50115 -212.50115 -1.3929894 -2.556356 -1.3036758 -0.31893653 -212.50115 0 18100 -212.50116 -212.50116 0.10499933 -0.65068657 0.27682608 0.68885849 -212.50116 0 18200 -212.50116 -212.50116 -0.042369305 -0.29299538 -0.02395548 0.18984295 -212.50116 0 18300 -212.50116 -212.50116 0.0014527107 0.011780056 -0.010214977 0.0027930529 -212.50116 0 18359 -212.50116 -212.50116 -0.0015923404 -0.0017100909 -0.0018885856 -0.0011783445 -212.50116 0 Loop time of 16.6239 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 = -212.500898579 -212.501159227 -212.501159227 Force two-norm initial, final = 0.366805 1.09304e-05 Force max component initial, final = 0.263137 5.91567e-06 Final line search alpha, max atom move = 1 5.91567e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.332 | 15.332 | 15.332 | 0.0 | 92.23 Neigh | 0.40183 | 0.40183 | 0.40183 | 0.0 | 2.42 Comm | 0.24202 | 0.24202 | 0.24202 | 0.0 | 1.46 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.6465 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 18359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18359 -212.4654 -212.4654 16.72297 46.444323 -80.207847 83.932433 -212.4654 0 18400 -212.46603 -212.46603 -11.38931 -18.244056 -10.215205 -5.7086694 -212.46603 0 18500 -212.46607 -212.46607 -0.057004817 -0.0065333707 -0.060084935 -0.10439614 -212.46607 0 18600 -212.46607 -212.46607 -0.021657336 -0.049600225 0.0012484205 -0.016620204 -212.46607 0 18700 -212.46607 -212.46607 -0.0060886851 -0.0076461156 -0.0051726582 -0.0054472816 -212.46607 0 18800 -212.46607 -212.46607 1.4154007e-05 -0.00013639439 8.7909408e-05 9.0947001e-05 -212.46607 0 18816 -212.46607 -212.46607 0.0010898603 0.0011800968 0.00092062939 0.0011688546 -212.46607 0 Loop time of 14.5234 on 1 procs for 457 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 = -212.465395795 -212.466067927 -212.466067927 Force two-norm initial, final = 0.395529 6.01619e-06 Force max component initial, final = 0.262807 3.69476e-06 Final line search alpha, max atom move = 1 3.69476e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.176 | 13.176 | 13.176 | 0.0 | 90.72 Neigh | 0.45561 | 0.45561 | 0.45561 | 0.0 | 3.14 Comm | 0.23715 | 0.23715 | 0.23715 | 0.0 | 1.63 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.01 Other | | 0.6534 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 18816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18816 -212.4132 -212.4132 19.294944 19.528259 -74.075189 112.43176 -212.4132 0 18900 -212.41446 -212.41446 2.5799246 2.1944003 1.8185854 3.726788 -212.41446 0 19000 -212.41448 -212.41448 1.257435 0.66380105 1.4693739 1.6391301 -212.41448 0 19100 -212.41448 -212.41448 0.075659347 -0.65253941 0.089241978 0.79027547 -212.41448 0 19200 -212.41448 -212.41448 -0.041210545 0.056590001 -0.15364117 -0.026580467 -212.41448 0 19300 -212.41448 -212.41448 0.0028982895 0.10563534 -0.075005498 -0.021934973 -212.41448 0 19400 -212.41448 -212.41448 0.011473692 0.015040837 0.013183474 0.0061967656 -212.41448 0 19500 -212.41448 -212.41448 -0.00018436866 0.0076648188 -0.011680485 0.00346256 -212.41448 0 19600 -212.41448 -212.41448 9.848358e-06 1.2583123e-05 3.8527916e-06 1.3109159e-05 -212.41448 0 19700 -212.41448 -212.41448 2.7169143e-06 7.4188166e-07 5.5059471e-06 1.9029141e-06 -212.41448 0 19724 -212.41448 -212.41448 1.2216021e-06 1.7992137e-06 5.1445782e-07 1.3511349e-06 -212.41448 0 Loop time of 28.8069 on 1 procs for 908 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 = -212.413204645 -212.414483154 -212.414483154 Force two-norm initial, final = 0.433938 7.2881e-09 Force max component initial, final = 0.352078 5.63462e-09 Final line search alpha, max atom move = 1 5.63462e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.229 | 26.229 | 26.229 | 0.0 | 91.05 Neigh | 0.93103 | 0.93103 | 0.93103 | 0.0 | 3.23 Comm | 0.4721 | 0.4721 | 0.4721 | 0.0 | 1.64 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.01 Other | | 1.172 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 98 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19724 -212.34636 -212.34636 27.472531 -2.5444744 -65.012933 149.975 -212.34636 0 19800 -212.34843 -212.34843 -0.27815509 3.3862366 -5.3878214 1.1671195 -212.34843 0 19900 -212.34847 -212.34847 -0.66737067 -0.64187995 -1.2243124 -0.13591965 -212.34847 0 20000 -212.34847 -212.34847 0.40855833 0.9054257 0.098874312 0.22137497 -212.34847 0 20100 -212.34848 -212.34848 0.022112775 0.1841675 -0.052392353 -0.065436822 -212.34848 0 20200 -212.34848 -212.34848 0.12852291 0.046194261 0.12491812 0.21445634 -212.34848 0 20300 -212.34848 -212.34848 0.00053572063 -0.0025614503 0.0018067749 0.0023618373 -212.34848 0 20400 -212.34848 -212.34848 -8.1491789e-05 -0.00013628093 -3.7243717e-05 -7.0950721e-05 -212.34848 0 20500 -212.34848 -212.34848 -1.4641532e-05 -1.7454156e-05 -1.4563943e-05 -1.1906497e-05 -212.34848 0 20600 -212.34848 -212.34848 -1.3820682e-07 -6.4928842e-07 -2.9762614e-07 5.3229409e-07 -212.34848 0 20700 -212.34848 -212.34848 -7.7955227e-07 -4.7811734e-07 -9.2096095e-07 -9.3957852e-07 -212.34848 0 20800 -212.34848 -212.34848 2.2055363e-10 -1.1850378e-07 -4.8740827e-08 1.6790626e-07 -212.34848 0 20900 -212.34848 -212.34848 -1.3320084e-09 2.5580566e-08 -2.0829383e-08 -8.7472082e-09 -212.34848 0 21000 -212.34848 -212.34848 -1.6131533e-09 7.0206344e-10 -4.1205432e-09 -1.42098e-09 -212.34848 0 21014 -212.34848 -212.34848 -7.2273729e-10 -2.232586e-09 -1.7604739e-09 1.824848e-09 -212.34848 0 Loop time of 40.0737 on 1 procs for 1290 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 = -212.346361364 -212.348475811 -212.348475811 Force two-norm initial, final = 0.523018 1.1281e-11 Force max component initial, final = 0.469708 6.99384e-12 Final line search alpha, max atom move = 1 6.99384e-12 Iterations, force evaluations = 1290 2579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.223 | 37.223 | 37.223 | 0.0 | 92.89 Neigh | 0.52331 | 0.52331 | 0.52331 | 0.0 | 1.31 Comm | 0.68323 | 0.68323 | 0.68323 | 0.0 | 1.70 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.0027168 | 0.0027168 | 0.0027168 | 0.0 | 0.01 Other | | 1.641 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21014 -212.26862 -212.26862 35.772064 -24.582031 -55.754382 187.65261 -212.26862 0 21100 -212.27142 -212.27142 2.5312179 10.395746 -0.29848777 -2.5036048 -212.27142 0 21200 -212.27153 -212.27153 0.09890799 0.51682789 -0.087890897 -0.13221303 -212.27153 0 21300 -212.27154 -212.27154 0.12348673 0.29593829 -0.012888338 0.087410245 -212.27154 0 21400 -212.27154 -212.27154 -0.0033125971 0.022958774 0.012249923 -0.045146489 -212.27154 0 21500 -212.27154 -212.27154 -0.0096739027 -0.039462617 -0.074045958 0.084486867 -212.27154 0 21600 -212.27154 -212.27154 -0.021055407 -0.027716486 -0.03386415 -0.001585586 -212.27154 0 21700 -212.27154 -212.27154 0.0014394514 -0.023211511 0.0045636376 0.022966228 -212.27154 0 21800 -212.27154 -212.27154 -0.0023226936 -0.00015143463 -0.0066723064 -0.00014433986 -212.27154 0 21821 -212.27154 -212.27154 -4.5234609e-06 -1.3238437e-05 -4.7555271e-06 4.423581e-06 -212.27154 0 Loop time of 25.8724 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.268621446 -212.271538684 -212.271538684 Force two-norm initial, final = 0.630779 1.71533e-07 Force max component initial, final = 0.587818 4.23277e-08 Final line search alpha, max atom move = 0.5 2.11638e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.946 | 22.946 | 22.946 | 0.0 | 88.69 Neigh | 1.4217 | 1.4217 | 1.4217 | 0.0 | 5.50 Comm | 0.52915 | 0.52915 | 0.52915 | 0.0 | 2.05 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0017185 | 0.0017185 | 0.0017185 | 0.0 | 0.01 Other | | 0.9734 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 21821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21821 -212.18436 -212.18436 39.948274 -44.962119 -47.397255 212.2042 -212.18436 0 21900 -212.18779 -212.18779 -1.2836343 0.90772975 7.8317376 -12.59037 -212.18779 0 22000 -212.18785 -212.18785 0.0090395285 0.82485983 0.11159318 -0.90933442 -212.18785 0 22100 -212.18785 -212.18785 -0.27161793 -0.68835874 -0.30524204 0.17874699 -212.18785 0 22200 -212.18785 -212.18785 0.089692548 -0.12972761 -0.021235341 0.4200406 -212.18785 0 22300 -212.18785 -212.18785 -0.30398332 -0.35878587 -0.27562815 -0.27753596 -212.18785 0 22400 -212.18785 -212.18785 0.15255891 0.32518867 0.10281571 0.029672364 -212.18785 0 22500 -212.18785 -212.18785 -0.070828488 -0.16109432 -0.061271278 0.0098801341 -212.18785 0 22600 -212.18785 -212.18785 -0.0024779046 0.0031260594 -0.0090209839 -0.0015387893 -212.18785 0 22700 -212.18785 -212.18785 -0.0002072381 -0.00020397018 -0.00016866722 -0.0002490769 -212.18785 0 22748 -212.18785 -212.18785 1.1613569e-09 4.678914e-06 -6.1919653e-06 1.5165354e-06 -212.18785 0 Loop time of 29.4539 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.184361522 -212.187851797 -212.187851797 Force two-norm initial, final = 0.709366 2.49344e-08 Force max component initial, final = 0.66488 1.94072e-08 Final line search alpha, max atom move = 1 1.94072e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.328 | 26.328 | 26.328 | 0.0 | 89.39 Neigh | 1.3085 | 1.3085 | 1.3085 | 0.0 | 4.44 Comm | 0.50391 | 0.50391 | 0.50391 | 0.0 | 1.71 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.01 Other | | 1.311 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 158 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 : 22748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22748 -212.09781 -212.09781 40.41118 -59.088323 -38.711733 219.03359 -212.09781 0 22800 -212.10132 -212.10132 0.55547702 -2.6549557 -11.741941 16.063328 -212.10132 0 22900 -212.10148 -212.10148 0.0063435119 0.0008015193 0.0565911 -0.038362084 -212.10148 0 23000 -212.10148 -212.10148 0.23047747 0.23955507 0.064034993 0.38784235 -212.10148 0 23100 -212.10148 -212.10148 0.0023025515 0.015833437 -0.010605672 0.0016798901 -212.10148 0 23200 -212.10148 -212.10148 -0.01858655 -0.026465664 -0.015560123 -0.013733863 -212.10148 0 23300 -212.10148 -212.10148 -0.00012341501 -0.00017372696 -0.00015184869 -4.4669378e-05 -212.10148 0 23400 -212.10148 -212.10148 -7.2761865e-06 -1.2449924e-05 -6.2402467e-06 -3.138389e-06 -212.10148 0 23500 -212.10148 -212.10148 -5.7302934e-07 -6.0076582e-07 -5.6696106e-07 -5.5136114e-07 -212.10148 0 23600 -212.10148 -212.10148 5.216325e-09 -1.5438076e-09 1.3017389e-08 4.1753933e-09 -212.10148 0 23666 -212.10148 -212.10148 1.9486798e-09 -4.2185186e-10 3.7175077e-09 2.5503834e-09 -212.10148 0 Loop time of 28.7636 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.097808957 -212.101481014 -212.101481014 Force two-norm initial, final = 0.735469 1.80261e-11 Force max component initial, final = 0.686461 1.16543e-11 Final line search alpha, max atom move = 1 1.16543e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.447 | 26.447 | 26.447 | 0.0 | 91.95 Neigh | 0.60106 | 0.60106 | 0.60106 | 0.0 | 2.09 Comm | 0.38604 | 0.38604 | 0.38604 | 0.0 | 1.34 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0019772 | 0.0019772 | 0.0019772 | 0.0 | 0.01 Other | | 1.327 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 23666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23666 -212.01275 -212.01275 37.529337 -69.873564 -31.055628 213.5172 -212.01275 0 23700 -212.016 -212.016 -2.0995811 -4.4048519 -1.0791199 -0.81477141 -212.016 0 23800 -212.01626 -212.01626 7.2745383 4.9876352 8.1978701 8.6381096 -212.01626 0 23900 -212.01628 -212.01628 0.17090673 0.17880715 0.52235121 -0.18843815 -212.01628 0 24000 -212.01628 -212.01628 0.080930991 0.43122776 -0.10101999 -0.087414795 -212.01628 0 24100 -212.01628 -212.01628 0.05810616 0.10045724 0.10448021 -0.030618963 -212.01628 0 24200 -212.01628 -212.01628 0.079035301 0.097699366 0.2052412 -0.06583466 -212.01628 0 24300 -212.01628 -212.01628 -0.008891353 -0.019282275 -0.022203073 0.014811288 -212.01628 0 24400 -212.01628 -212.01628 0.0013881664 0.0054103422 0.0067681971 -0.0080140401 -212.01628 0 24500 -212.01628 -212.01628 3.2107856e-07 2.2432925e-07 6.9130926e-07 4.7597182e-08 -212.01628 0 24575 -212.01628 -212.01628 3.3686909e-09 2.7665943e-09 -2.8418436e-09 1.0181322e-08 -212.01628 0 Loop time of 28.9674 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 = -212.012747185 -212.016281707 -212.016281707 Force two-norm initial, final = 0.725009 3.73579e-11 Force max component initial, final = 0.66936 3.191e-11 Final line search alpha, max atom move = 1 3.191e-11 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.273 | 26.273 | 26.273 | 0.0 | 90.70 Neigh | 1.0381 | 1.0381 | 1.0381 | 0.0 | 3.58 Comm | 0.47028 | 0.47028 | 0.47028 | 0.0 | 1.62 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.01 Other | | 1.184 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24575 -211.93242 -211.93242 35.010263 -74.743662 -24.375309 204.14976 -211.93242 0 24600 -211.93522 -211.93522 2.6316383 2.8954513 1.1700471 3.8294164 -211.93522 0 24700 -211.93554 -211.93554 -0.29214301 -2.6591307 1.0362757 0.74642593 -211.93554 0 24800 -211.93556 -211.93556 -0.39531742 -2.2351462 0.71610654 0.33308742 -211.93556 0 24900 -211.93556 -211.93556 0.25884562 0.21521036 -0.12664859 0.6879751 -211.93556 0 25000 -211.93556 -211.93556 -0.084319822 0.23255683 -0.25677548 -0.22874082 -211.93556 0 25100 -211.93556 -211.93556 -0.028051194 -0.075354572 0.0013668519 -0.010165861 -211.93556 0 25200 -211.93556 -211.93556 -0.035473727 -0.042020379 -0.038786408 -0.025614395 -211.93556 0 25300 -211.93556 -211.93556 0.0083352136 0.02639714 0.021878974 -0.023270473 -211.93556 0 25400 -211.93556 -211.93556 0.0089860271 -0.0036221621 0.010467599 0.020112644 -211.93556 0 25500 -211.93556 -211.93556 -0.023497857 -0.042588635 -0.031690807 0.0037858709 -211.93556 0 25600 -211.93556 -211.93556 -0.00051241495 -0.00026898204 -0.00019533179 -0.001072931 -211.93556 0 25700 -211.93556 -211.93556 3.0089539e-07 3.6027739e-07 2.7560441e-07 2.6680438e-07 -211.93556 0 25800 -211.93556 -211.93556 9.4136952e-09 6.3290042e-09 1.6996702e-09 2.0212411e-08 -211.93556 0 25900 -211.93556 -211.93556 9.6556099e-10 -1.4642074e-09 2.139572e-09 2.2213184e-09 -211.93556 0 Loop time of 41.1029 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.932415049 -211.935561191 -211.935561191 Force two-norm initial, final = 0.699081 2.43151e-11 Force max component initial, final = 0.640175 6.96414e-12 Final line search alpha, max atom move = 1 6.96414e-12 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.564 | 37.564 | 37.564 | 0.0 | 91.39 Neigh | 1.0932 | 1.0932 | 1.0932 | 0.0 | 2.66 Comm | 0.57853 | 0.57853 | 0.57853 | 0.0 | 1.41 Output | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.00 Modify | 0.0028815 | 0.0028815 | 0.0028815 | 0.0 | 0.01 Other | | 1.864 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 25900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25900 -211.85953 -211.85953 32.195031 -72.758554 -16.565132 185.90878 -211.85953 0 26000 -211.86209 -211.86209 -2.7817445 -6.6044301 -1.3591226 -0.38168076 -211.86209 0 26100 -211.86212 -211.86212 -1.7756853 -1.0830378 -1.2578864 -2.9861318 -211.86212 0 26200 -211.86213 -211.86213 -0.14318915 -1.9548172 -1.3750846 2.9003344 -211.86213 0 26300 -211.86214 -211.86214 -0.015414513 -0.68242345 0.42277348 0.21340643 -211.86214 0 26400 -211.86214 -211.86214 -0.037820304 -0.012413027 -0.14216717 0.041119284 -211.86214 0 26500 -211.86214 -211.86214 0.0023251038 0.0012783484 0.0098435803 -0.0041466173 -211.86214 0 26600 -211.86214 -211.86214 0.0022944524 -0.00049790216 -0.0011370584 0.0085183179 -211.86214 0 26700 -211.86214 -211.86214 1.070369e-06 -1.7842456e-05 3.1083604e-05 -1.0030041e-05 -211.86214 0 26800 -211.86214 -211.86214 -5.0946724e-09 1.6711922e-08 -4.544457e-08 1.3448631e-08 -211.86214 0 26895 -211.86214 -211.86214 -6.4284222e-09 -5.9270543e-09 -4.5621102e-09 -8.7961021e-09 -211.86214 0 Loop time of 31.5562 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.859533761 -211.862137689 -211.862137689 Force two-norm initial, final = 0.640211 3.73166e-11 Force max component initial, final = 0.583134 2.75859e-11 Final line search alpha, max atom move = 1 2.75859e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.425 | 28.425 | 28.425 | 0.0 | 90.08 Neigh | 1.3533 | 1.3533 | 1.3533 | 0.0 | 4.29 Comm | 0.42314 | 0.42314 | 0.42314 | 0.0 | 1.34 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.01 Other | | 1.352 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 152 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 : 26895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26895 -211.79609 -211.79609 27.586523 -63.890441 -14.159909 160.80992 -211.79609 0 26900 -211.79739 -211.79739 -17.407464 3.1885564 -44.769174 -10.641775 -211.79739 0 27000 -211.79805 -211.79805 -2.3028781 -5.384193 -3.6037786 2.0793373 -211.79805 0 27100 -211.79806 -211.79806 0.23246038 -0.22188934 0.68055188 0.23871859 -211.79806 0 27200 -211.79806 -211.79806 -0.0017451546 -0.15172307 0.14571081 0.00077679187 -211.79806 0 27300 -211.79806 -211.79806 -0.051470307 0.015528892 -0.14267176 -0.027268054 -211.79806 0 27400 -211.79806 -211.79806 0.030339996 0.062355603 0.058352086 -0.0296877 -211.79806 0 27500 -211.79806 -211.79806 0.012622764 0.022620282 0.014829692 0.00041831876 -211.79806 0 27600 -211.79806 -211.79806 3.675646e-05 4.5865685e-05 5.4535587e-05 9.8681077e-06 -211.79806 0 27700 -211.79806 -211.79806 1.5552432e-05 1.1600883e-05 1.5462492e-05 1.9593919e-05 -211.79806 0 27800 -211.79806 -211.79806 3.4894216e-07 3.9604998e-07 4.8667875e-07 1.6409774e-07 -211.79806 0 27900 -211.79806 -211.79806 -5.1679852e-08 -3.6161161e-08 -2.7360152e-08 -9.1518243e-08 -211.79806 0 28000 -211.79806 -211.79806 -9.9242972e-09 -1.5526708e-08 9.8337623e-09 -2.4079946e-08 -211.79806 0 28100 -211.79806 -211.79806 -9.5539873e-10 -1.315221e-09 -4.9079706e-10 -1.0601781e-09 -211.79806 0 28134 -211.79806 -211.79806 -8.5686052e-11 -3.2657823e-10 -2.1419e-10 2.8371007e-10 -211.79806 0 Loop time of 38.1274 on 1 procs for 1239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.796086706 -211.798062305 -211.798062305 Force two-norm initial, final = 0.555147 2.45534e-12 Force max component initial, final = 0.504547 1.0251e-12 Final line search alpha, max atom move = 1 1.0251e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.172 | 35.172 | 35.172 | 0.0 | 92.25 Neigh | 0.64383 | 0.64383 | 0.64383 | 0.0 | 1.69 Comm | 0.47963 | 0.47963 | 0.47963 | 0.0 | 1.26 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.0027101 | 0.0027101 | 0.0027101 | 0.0 | 0.01 Other | | 1.829 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 28134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28134 -211.74349 -211.74349 22.959389 -56.171676 -10.210702 135.26054 -211.74349 0 28200 -211.74479 -211.74479 -1.5902528 -3.529584 -2.4586289 1.2174545 -211.74479 0 28300 -211.74484 -211.74484 0.038674948 -0.93036268 1.3538357 -0.30744816 -211.74484 0 28400 -211.74484 -211.74484 -0.0022202035 0.012377656 -0.044502819 0.025464552 -211.74484 0 28500 -211.74484 -211.74484 0.00024425906 0.00056410725 0.00056283374 -0.00039416381 -211.74484 0 28600 -211.74484 -211.74484 2.4998566e-06 -3.0225675e-06 1.2238869e-05 -1.7167315e-06 -211.74484 0 28700 -211.74484 -211.74484 -9.0091408e-08 1.4275409e-07 8.9605283e-09 -4.2198884e-07 -211.74484 0 28800 -211.74484 -211.74484 -1.7570229e-08 -2.7184981e-08 3.3303485e-09 -2.8856055e-08 -211.74484 0 28900 -211.74484 -211.74484 -8.1090313e-10 1.2417539e-09 -2.9175958e-09 -7.5686747e-10 -211.74484 0 28902 -211.74484 -211.74484 -3.1941804e-10 -7.4061254e-10 1.9234817e-10 -4.0998974e-10 -211.74484 0 Loop time of 23.9181 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 = -211.743494794 -211.744839536 -211.744839536 Force two-norm initial, final = 0.469267 4.16089e-12 Force max component initial, final = 0.424487 2.3251e-12 Final line search alpha, max atom move = 1 2.3251e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.618 | 21.618 | 21.618 | 0.0 | 90.38 Neigh | 0.76769 | 0.76769 | 0.76769 | 0.0 | 3.21 Comm | 0.38194 | 0.38194 | 0.38194 | 0.0 | 1.60 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.01 Other | | 1.148 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 28902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28902 -211.70275 -211.70275 19.352553 -41.488479 -7.0577667 106.60391 -211.70275 0 29000 -211.70355 -211.70355 -0.34096613 1.9583293 -0.7551945 -2.2260331 -211.70355 0 29100 -211.70356 -211.70356 -0.015955793 -0.33033743 0.64785701 -0.36538696 -211.70356 0 29200 -211.70356 -211.70356 0.42479602 -0.057167322 0.5121137 0.81944167 -211.70356 0 29300 -211.70356 -211.70356 0.024854545 0.027951965 0.29601167 -0.2494 -211.70356 0 29400 -211.70356 -211.70356 -0.0033758912 0.0066573291 -0.01026678 -0.0065182223 -211.70356 0 29500 -211.70356 -211.70356 1.5367473e-05 2.4186997e-05 -3.4373993e-05 5.6289417e-05 -211.70356 0 29600 -211.70356 -211.70356 2.4501799e-05 5.0143096e-05 6.4965544e-05 -4.1603244e-05 -211.70356 0 29700 -211.70356 -211.70356 1.7336319e-09 -2.7515726e-09 5.1648445e-09 2.7876238e-09 -211.70356 0 29770 -211.70356 -211.70356 3.2951776e-08 3.9672822e-08 2.3702129e-09 5.6812292e-08 -211.70356 0 Loop time of 26.8725 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 = -211.702747692 -211.703558768 -211.703558768 Force two-norm initial, final = 0.366324 2.18491e-10 Force max component initial, final = 0.33462 1.78316e-10 Final line search alpha, max atom move = 1 1.78316e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.058 | 25.058 | 25.058 | 0.0 | 93.25 Neigh | 0.44781 | 0.44781 | 0.44781 | 0.0 | 1.67 Comm | 0.4128 | 0.4128 | 0.4128 | 0.0 | 1.54 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.08 Other | | 0.9315 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 29770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29770 -211.67465 -211.67465 15.676015 -29.017204 -3.3867555 79.432006 -211.67465 0 29800 -211.67503 -211.67503 -0.1832538 0.75917105 -0.59509147 -0.71384097 -211.67503 0 29900 -211.67505 -211.67505 0.081723822 0.043257187 -0.13078086 0.33269514 -211.67505 0 30000 -211.67506 -211.67506 0.19212236 0.23893016 0.15934056 0.17809637 -211.67506 0 30100 -211.67506 -211.67506 0.060024211 0.05145704 -0.17543863 0.30405422 -211.67506 0 30200 -211.67506 -211.67506 0.018285181 0.0026038931 0.030968087 0.021283562 -211.67506 0 30300 -211.67506 -211.67506 0.072820637 0.067518115 0.027282289 0.12366151 -211.67506 0 30400 -211.67506 -211.67506 -0.00050157295 0.00453039 -0.0064712005 0.00043609166 -211.67506 0 30500 -211.67506 -211.67506 3.4433865e-05 4.1335972e-05 2.3766955e-05 3.8198669e-05 -211.67506 0 30600 -211.67506 -211.67506 -1.3746407e-07 1.4215042e-05 -1.8677667e-05 4.0502324e-06 -211.67506 0 30700 -211.67506 -211.67506 -7.0620117e-08 -7.059174e-08 -9.3313764e-08 -4.7954847e-08 -211.67506 0 30800 -211.67506 -211.67506 2.156457e-09 1.572436e-09 3.3745939e-09 1.522341e-09 -211.67506 0 30900 -211.67506 -211.67506 -1.0577284e-09 -2.5648082e-10 -1.0238737e-09 -1.8928308e-09 -211.67506 0 30947 -211.67506 -211.67506 7.6682698e-11 3.1551884e-10 -3.7112562e-10 2.8565487e-10 -211.67506 0 Loop time of 35.8815 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.674645405 -211.675056531 -211.675056531 Force two-norm initial, final = 0.269995 3.48761e-12 Force max component initial, final = 0.249369 1.16522e-12 Final line search alpha, max atom move = 1 1.16522e-12 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.451 | 33.451 | 33.451 | 0.0 | 93.23 Neigh | 0.44287 | 0.44287 | 0.44287 | 0.0 | 1.23 Comm | 0.49638 | 0.49638 | 0.49638 | 0.0 | 1.38 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.018806 | 0.018806 | 0.018806 | 0.0 | 0.05 Other | | 1.472 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 30947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30947 -211.65963 -211.65963 8.3127798 -17.481807 1.2817704 41.138376 -211.65963 0 31000 -211.65974 -211.65974 0.16658315 -1.0170708 0.65866795 0.85815231 -211.65974 0 31100 -211.65975 -211.65975 0.13510406 0.30203174 -0.14755952 0.25083997 -211.65975 0 31200 -211.65975 -211.65975 -0.12754135 -0.66762897 0.33647531 -0.051470399 -211.65975 0 31300 -211.65975 -211.65975 -0.086349877 -0.45173188 0.08495282 0.10772943 -211.65975 0 31400 -211.65975 -211.65975 -0.00080952948 -0.0015992904 -0.0018939639 0.0010646659 -211.65975 0 31404 -211.65975 -211.65975 0.0025232148 0.0022590481 0.003155893 0.0021547033 -211.65975 0 Loop time of 14.3077 on 1 procs for 457 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.65962774 -211.65974813 -211.65974813 Force two-norm initial, final = 0.142795 1.91161e-05 Force max component initial, final = 0.129166 9.9092e-06 Final line search alpha, max atom move = 1 9.9092e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 91.31 Neigh | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.74 Comm | 0.31145 | 0.31145 | 0.31145 | 0.0 | 2.18 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.8248 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 31404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31404 -211.65788 -211.65788 2.8008572 0.094850838 0.86928027 7.4384404 -211.65788 0 31500 -211.65789 -211.65789 0.021524806 -0.1891771 0.13925239 0.11449913 -211.65789 0 31600 -211.65789 -211.65789 -0.082977078 0.28639127 -0.36820921 -0.16711329 -211.65789 0 31700 -211.65789 -211.65789 -0.048954132 -0.042380263 -0.0034562609 -0.10102587 -211.65789 0 31800 -211.65789 -211.65789 -0.061793108 -0.11126166 -0.033400091 -0.040717573 -211.65789 0 31900 -211.65789 -211.65789 0.015150923 0.0010238526 0.0014842984 0.042944619 -211.65789 0 32000 -211.65789 -211.65789 0.0092372132 -0.0015856346 0.019372568 0.0099247058 -211.65789 0 32100 -211.65789 -211.65789 0.008207973 0.023710293 -0.001637544 0.0025511695 -211.65789 0 32200 -211.65789 -211.65789 0.033757289 0.033654051 0.023227203 0.044390613 -211.65789 0 32300 -211.65789 -211.65789 0.00023763174 -0.00035132587 -0.0014165443 0.0024807653 -211.65789 0 32400 -211.65789 -211.65789 -4.4014797e-05 -3.9987338e-05 -7.3893634e-05 -1.8163421e-05 -211.65789 0 32489 -211.65789 -211.65789 1.1737001e-08 -3.3790727e-08 2.4704828e-08 4.4296901e-08 -211.65789 0 Loop time of 34.8158 on 1 procs for 1085 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.657879757 -211.657890451 -211.657890451 Force two-norm initial, final = 0.024644 2.02296e-08 Force max component initial, final = 0.0233567 4.21585e-09 Final line search alpha, max atom move = 0.5 2.10793e-09 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.912 | 32.912 | 32.912 | 0.0 | 94.53 Neigh | 0.05263 | 0.05263 | 0.05263 | 0.0 | 0.15 Comm | 0.69505 | 0.69505 | 0.69505 | 0.0 | 2.00 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.023389 | 0.023389 | 0.023389 | 0.0 | 0.07 Other | | 1.132 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 32489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32489 -211.66938 -211.66938 -9.2087186 6.7180574 0.0036225976 -34.347836 -211.66938 0 32500 -211.66943 -211.66943 -0.54936135 -3.378081 1.8713721 -0.14137511 -211.66943 0 32600 -211.66946 -211.66946 0.42650069 -0.77135441 1.6665508 0.38430566 -211.66946 0 32700 -211.66946 -211.66946 -0.37222333 -0.070672775 -0.50286225 -0.54313496 -211.66946 0 32800 -211.66946 -211.66946 0.00072303908 0.0018151984 0.0025122946 -0.0021583758 -211.66946 0 32900 -211.66946 -211.66946 0.00013958745 7.1665767e-05 4.8091934e-05 0.00029900465 -211.66946 0 33000 -211.66946 -211.66946 3.3443504e-07 7.5386145e-07 5.886526e-08 1.9057841e-07 -211.66946 0 33060 -211.66946 -211.66946 4.5493779e-08 2.5836373e-07 -2.8265306e-07 1.6077067e-07 -211.66946 0 Loop time of 18.667 on 1 procs for 571 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.669377783 -211.66945787 -211.66945787 Force two-norm initial, final = 0.111769 1.31335e-09 Force max component initial, final = 0.107854 8.87499e-10 Final line search alpha, max atom move = 1 8.87499e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.224 | 17.224 | 17.224 | 0.0 | 92.27 Neigh | 0.33073 | 0.33073 | 0.33073 | 0.0 | 1.77 Comm | 0.32841 | 0.32841 | 0.32841 | 0.0 | 1.76 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.01 Other | | 0.782 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 33060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33060 -211.694 -211.694 -12.914365 25.103793 3.5563145 -67.403202 -211.694 0 33100 -211.69426 -211.69426 -0.96304544 0.64945113 1.0462924 -4.5848799 -211.69426 0 33200 -211.69429 -211.69429 0.53434309 0.031232437 -1.9209285 3.4927253 -211.69429 0 33300 -211.6943 -211.6943 0.38202 -0.31399873 1.1488988 0.3111599 -211.6943 0 33400 -211.6943 -211.6943 0.018380803 -0.39891226 0.33243123 0.12162344 -211.6943 0 33500 -211.6943 -211.6943 -0.020897829 -0.066156272 0.095247898 -0.091785112 -211.6943 0 33600 -211.6943 -211.6943 0.0013603357 0.056267297 -0.0021676357 -0.050018654 -211.6943 0 33662 -211.6943 -211.6943 0.001694166 0.011087433 0.0062151334 -0.012220068 -211.6943 0 Loop time of 20.2282 on 1 procs for 602 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 = -211.693996322 -211.694300495 -211.694300495 Force two-norm initial, final = 0.229758 5.87945e-05 Force max component initial, final = 0.211636 3.83708e-05 Final line search alpha, max atom move = 1 3.83708e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 90.27 Neigh | 0.88513 | 0.88513 | 0.88513 | 0.0 | 4.38 Comm | 0.29697 | 0.29697 | 0.29697 | 0.0 | 1.47 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.017616 | 0.017616 | 0.017616 | 0.0 | 0.09 Other | | 0.7675 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 33662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33662 -211.73137 -211.73137 -14.025742 41.819835 8.2903734 -92.187434 -211.73137 0 33700 -211.73198 -211.73198 -4.4878137 -2.6089672 -0.15113544 -10.703338 -211.73198 0 33800 -211.73201 -211.73201 0.24506586 0.14349312 0.2909883 0.30071616 -211.73201 0 33900 -211.73202 -211.73202 0.30933555 0.24526319 0.89632579 -0.21358233 -211.73202 0 34000 -211.73202 -211.73202 0.17572835 0.49401708 0.25237073 -0.21920276 -211.73202 0 34100 -211.73202 -211.73202 0.0035385974 0.022145151 -0.14270015 0.13117079 -211.73202 0 34200 -211.73202 -211.73202 -0.037150701 0.065120601 -0.21446137 0.037888669 -211.73202 0 34300 -211.73202 -211.73202 -0.021352733 0.036070403 -0.040957228 -0.059171375 -211.73202 0 34400 -211.73202 -211.73202 -0.002814808 -0.0094781197 0.0036378241 -0.0026041282 -211.73202 0 34500 -211.73202 -211.73202 -2.1810125e-09 1.9521491e-06 1.6703949e-06 -3.6290871e-06 -211.73202 0 34600 -211.73202 -211.73202 3.5539008e-07 5.6424843e-07 1.56155e-07 3.4576681e-07 -211.73202 0 34700 -211.73202 -211.73202 -2.7086038e-08 -3.7564805e-08 -7.6463504e-08 3.2770195e-08 -211.73202 0 34800 -211.73202 -211.73202 8.1172483e-10 2.052539e-09 3.2094351e-09 -2.8267996e-09 -211.73202 0 34857 -211.73202 -211.73202 -8.8283974e-10 2.7307552e-11 -5.2213363e-10 -2.1536931e-09 -211.73202 0 Loop time of 38.6608 on 1 procs for 1195 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.731371454 -211.732019641 -211.732019641 Force two-norm initial, final = 0.324603 1.24172e-11 Force max component initial, final = 0.289424 6.76211e-12 Final line search alpha, max atom move = 1 6.76211e-12 Iterations, force evaluations = 1195 2389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.18 | 36.18 | 36.18 | 0.0 | 93.58 Neigh | 0.34811 | 0.34811 | 0.34811 | 0.0 | 0.90 Comm | 0.53708 | 0.53708 | 0.53708 | 0.0 | 1.39 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0027075 | 0.0027075 | 0.0027075 | 0.0 | 0.01 Other | | 1.592 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 34857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34857 -211.78066 -211.78066 -22.320279 49.863475 7.4078077 -124.23212 -211.78066 0 34900 -211.78176 -211.78176 9.50952 2.8573898 13.858987 11.812184 -211.78176 0 35000 -211.7818 -211.7818 -0.41082776 1.1010706 -2.6726034 0.33904945 -211.7818 0 35100 -211.78182 -211.78182 0.29547165 0.71311744 -0.13635395 0.30965146 -211.78182 0 35200 -211.78182 -211.78182 0.15803308 0.57471521 -0.14870162 0.04808564 -211.78182 0 35300 -211.78182 -211.78182 -0.057923162 0.19221105 -0.38761232 0.021631783 -211.78182 0 35400 -211.78182 -211.78182 -0.092706125 -0.0415661 -0.10914403 -0.12740824 -211.78182 0 35500 -211.78182 -211.78182 -0.0066384117 0.030103248 -0.014658558 -0.035359925 -211.78182 0 35600 -211.78182 -211.78182 -0.0014914559 0.014857823 -0.0046313999 -0.014700791 -211.78182 0 35700 -211.78182 -211.78182 -0.00011660126 -9.3787013e-05 -0.00010537674 -0.00015064002 -211.78182 0 35800 -211.78182 -211.78182 -1.2137429e-08 -4.2770622e-07 5.4338822e-07 -1.5209428e-07 -211.78182 0 35870 -211.78182 -211.78182 5.4355988e-10 9.3900791e-10 -7.8671448e-10 1.4783862e-09 -211.78182 0 Loop time of 33.8684 on 1 procs for 1013 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.780655247 -211.781819229 -211.781819229 Force two-norm initial, final = 0.428311 2.53314e-11 Force max component initial, final = 0.38998 6.34775e-12 Final line search alpha, max atom move = 1 6.34775e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.921 | 30.921 | 30.921 | 0.0 | 91.30 Neigh | 1.0927 | 1.0927 | 1.0927 | 0.0 | 3.23 Comm | 0.46731 | 0.46731 | 0.46731 | 0.0 | 1.38 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.039134 | 0.039134 | 0.039134 | 0.0 | 0.12 Other | | 1.347 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 35870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35870 -211.84111 -211.84111 -28.636819 54.739763 10.35036 -151.00058 -211.84111 0 35900 -211.84268 -211.84268 -2.602095 0.73370782 -4.7939802 -3.7460126 -211.84268 0 36000 -211.84284 -211.84284 0.43098907 0.73162486 0.25556931 0.30577303 -211.84284 0 36100 -211.84284 -211.84284 -0.15780281 0.080538159 -0.28108909 -0.2728575 -211.84284 0 36200 -211.84284 -211.84284 0.52148819 0.36247664 0.3991159 0.80287204 -211.84284 0 36300 -211.84284 -211.84284 -0.0012578221 0.003044378 -0.001748289 -0.0050695554 -211.84284 0 36400 -211.84284 -211.84284 0.00019372822 0.00090973624 0.00087076818 -0.0011993198 -211.84284 0 36500 -211.84284 -211.84284 4.9056034e-05 0.00040179699 0.00010545022 -0.0003600791 -211.84284 0 36600 -211.84284 -211.84284 -1.5573855e-08 -3.1837067e-08 -3.3947313e-08 1.9062814e-08 -211.84284 0 36700 -211.84284 -211.84284 1.2547835e-09 -1.209037e-08 1.3716622e-08 2.1380975e-09 -211.84284 0 36800 -211.84284 -211.84284 -1.8947152e-09 2.0290638e-09 -1.1355303e-09 -6.5776791e-09 -211.84284 0 36810 -211.84284 -211.84284 1.2712048e-09 -2.9312697e-09 2.8692245e-09 3.8756596e-09 -211.84284 0 Loop time of 30.8861 on 1 procs for 940 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 = -211.841110366 -211.842843181 -211.842843181 Force two-norm initial, final = 0.514325 1.79321e-11 Force max component initial, final = 0.473916 1.21652e-11 Final line search alpha, max atom move = 1 1.21652e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.506 | 28.506 | 28.506 | 0.0 | 92.29 Neigh | 0.63365 | 0.63365 | 0.63365 | 0.0 | 2.05 Comm | 0.51389 | 0.51389 | 0.51389 | 0.0 | 1.66 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0225 | 0.0225 | 0.0225 | 0.0 | 0.07 Other | | 1.21 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 36810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36810 -211.91134 -211.91134 -31.870768 64.476534 15.740669 -175.82951 -211.91134 0 36900 -211.91363 -211.91363 -6.7439525 -6.5289509 -12.922243 -0.78066338 -211.91363 0 37000 -211.91367 -211.91367 -0.43938354 -0.13141484 -0.52517825 -0.66155753 -211.91367 0 37100 -211.91368 -211.91368 0.58171351 0.68435573 0.71998169 0.34080311 -211.91368 0 37200 -211.91368 -211.91368 -0.13000783 -0.15444579 -0.26383019 0.028252497 -211.91368 0 37300 -211.91368 -211.91368 -0.023453164 0.0350259 -0.0072244314 -0.09816096 -211.91368 0 37400 -211.91368 -211.91368 -0.017222086 -0.035090437 -0.046931242 0.03035542 -211.91368 0 37500 -211.91368 -211.91368 -0.050609237 -0.10105321 -0.090829799 0.040055302 -211.91368 0 37600 -211.91368 -211.91368 -0.01114075 -0.0096728071 -0.0080096415 -0.015739801 -211.91368 0 37700 -211.91368 -211.91368 -0.0001621293 -0.00011620192 0.00010533567 -0.00047552165 -211.91368 0 37777 -211.91368 -211.91368 7.300147e-07 -3.4421564e-07 1.2076088e-07 2.4134989e-06 -211.91368 0 Loop time of 32.1201 on 1 procs for 967 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.91134 -211.913679349 -211.913679349 Force two-norm initial, final = 0.600143 1.49264e-08 Force max component initial, final = 0.551712 7.57424e-09 Final line search alpha, max atom move = 1 7.57424e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.161 | 29.161 | 29.161 | 0.0 | 90.79 Neigh | 1.0233 | 1.0233 | 1.0233 | 0.0 | 3.19 Comm | 0.6736 | 0.6736 | 0.6736 | 0.0 | 2.10 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0021946 | 0.0021946 | 0.0021946 | 0.0 | 0.01 Other | | 1.259 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 37777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37777 -211.9895 -211.9895 -34.91978 67.068572 17.309745 -189.13766 -211.9895 0 37800 -211.99205 -211.99205 -2.3890182 -6.2245959 -3.3902626 2.4478039 -211.99205 0 37900 -211.99239 -211.99239 -0.61126706 0.074206161 -1.2392903 -0.66871709 -211.99239 0 38000 -211.99239 -211.99239 0.33832181 0.25311728 0.34013419 0.42171395 -211.99239 0 38100 -211.99239 -211.99239 -0.23397398 -0.35974868 0.038366715 -0.38053996 -211.99239 0 38200 -211.99239 -211.99239 -0.0061870221 -0.00099434494 0.0074650706 -0.025031792 -211.99239 0 38300 -211.99239 -211.99239 0.026289452 0.031642683 0.035264705 0.011960969 -211.99239 0 38400 -211.99239 -211.99239 -0.00097226779 -0.0013144158 -0.00083793606 -0.00076445148 -211.99239 0 38500 -211.99239 -211.99239 -5.8277166e-06 5.1353651e-06 -1.6650219e-05 -5.9682963e-06 -211.99239 0 38591 -211.99239 -211.99239 3.593869e-09 6.4639975e-09 6.1167323e-09 -1.7991229e-09 -211.99239 0 Loop time of 26.8082 on 1 procs for 814 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.98950335 -211.992391603 -211.992391603 Force two-norm initial, final = 0.643715 9.74356e-11 Force max component initial, final = 0.593317 2.02664e-11 Final line search alpha, max atom move = 1 2.02664e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.589 | 24.589 | 24.589 | 0.0 | 91.72 Neigh | 0.75698 | 0.75698 | 0.75698 | 0.0 | 2.82 Comm | 0.37172 | 0.37172 | 0.37172 | 0.0 | 1.39 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.01 Other | | 1.088 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38591 -212.07319 -212.07319 -36.052792 66.442297 24.192388 -198.79306 -212.07319 0 38600 -212.07535 -212.07535 -38.209773 -5.9770668 -65.349379 -43.302872 -212.07535 0 38700 -212.07645 -212.07645 -0.66762633 -0.62974755 0.21221594 -1.5853474 -212.07645 0 38800 -212.07647 -212.07647 0.66950516 1.0335167 0.90670886 0.068289961 -212.07647 0 38900 -212.07647 -212.07647 -0.052333755 0.072420215 -0.10194454 -0.12747694 -212.07647 0 39000 -212.07647 -212.07647 0.0040908016 -0.010416425 0.021378996 0.0013098341 -212.07647 0 39100 -212.07647 -212.07647 0.0015557862 0.0014677751 0.0014489215 0.0017506619 -212.07647 0 39200 -212.07647 -212.07647 9.8037032e-05 -3.1370221e-05 0.00017077439 0.00015470693 -212.07647 0 39300 -212.07647 -212.07647 -2.2350098e-07 -1.3867767e-05 9.0553879e-06 4.1418758e-06 -212.07647 0 39400 -212.07647 -212.07647 3.0985238e-08 3.2114071e-08 2.0690832e-08 4.0150811e-08 -212.07647 0 39426 -212.07647 -212.07647 -1.9654448e-08 -2.7037246e-08 1.9756061e-08 -5.1682158e-08 -212.07647 0 Loop time of 27.9359 on 1 procs for 835 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.073189875 -212.076468243 -212.076468243 Force two-norm initial, final = 0.674413 1.93748e-10 Force max component initial, final = 0.623426 1.62115e-10 Final line search alpha, max atom move = 1 1.62115e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.404 | 25.404 | 25.404 | 0.0 | 90.94 Neigh | 1.0009 | 1.0009 | 1.0009 | 0.0 | 3.58 Comm | 0.39239 | 0.39239 | 0.39239 | 0.0 | 1.40 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.022277 | 0.022277 | 0.022277 | 0.0 | 0.08 Other | | 1.116 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39426 -212.15931 -212.15931 -33.491129 60.6501 37.581406 -198.70489 -212.15931 0 39500 -212.16256 -212.16256 -3.1120293 -9.1730017 -7.2685743 7.1054882 -212.16256 0 39600 -212.16269 -212.16269 1.9747398 1.6440539 1.1243204 3.1558449 -212.16269 0 39700 -212.16271 -212.16271 -0.66264866 -1.5956411 -1.5820361 1.1897313 -212.16271 0 39800 -212.16272 -212.16272 -0.13757582 -0.15630935 0.19202814 -0.44844624 -212.16272 0 39900 -212.16272 -212.16272 -0.15703143 -0.25495168 -0.017623327 -0.19851928 -212.16272 0 40000 -212.16272 -212.16272 -0.031973597 -0.03657876 -0.044836578 -0.014505454 -212.16272 0 40100 -212.16272 -212.16272 -0.028119134 -0.010658843 -0.040400571 -0.033297989 -212.16272 0 40200 -212.16272 -212.16272 0.01396976 0.00049777134 0.026604557 0.014806952 -212.16272 0 40267 -212.16272 -212.16272 -1.8594999e-05 0.00010032684 9.6420791e-05 -0.00025253263 -212.16272 0 Loop time of 29.3134 on 1 procs for 841 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.159309582 -212.162724658 -212.162724658 Force two-norm initial, final = 0.675082 1.07999e-06 Force max component initial, final = 0.622969 7.91935e-07 Final line search alpha, max atom move = 1 7.91935e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.198 | 25.198 | 25.198 | 0.0 | 85.96 Neigh | 2.2726 | 2.2726 | 2.2726 | 0.0 | 7.75 Comm | 0.46336 | 0.46336 | 0.46336 | 0.0 | 1.58 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.01 Other | | 1.377 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 250 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 : 40267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40267 -212.24411 -212.24411 -29.361379 50.053692 48.803004 -186.94083 -212.24411 0 40300 -212.24703 -212.24703 -0.39216624 5.0147377 -1.8463146 -4.3449218 -212.24703 0 40400 -212.24738 -212.24738 2.6985973 4.0580302 -0.809851 4.8476127 -212.24738 0 40500 -212.24739 -212.24739 -0.33583715 0.70902558 0.3089891 -2.0255262 -212.24739 0 40600 -212.24739 -212.24739 0.1842097 0.019657909 -0.14815786 0.68112906 -212.24739 0 40700 -212.2474 -212.2474 0.01087261 -0.036870227 0.0228588 0.046629258 -212.2474 0 40800 -212.2474 -212.2474 0.01144084 0.0016865486 0.028138186 0.0044977869 -212.2474 0 40869 -212.2474 -212.2474 -0.00038042443 0.0058689973 -0.00026593626 -0.0067443344 -212.2474 0 Loop time of 20.3806 on 1 procs for 602 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.244110718 -212.247395052 -212.247395052 Force two-norm initial, final = 0.638761 3.86825e-05 Force max component initial, final = 0.585925 2.11447e-05 Final line search alpha, max atom move = 1 2.11447e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.927 | 17.927 | 17.927 | 0.0 | 87.96 Neigh | 1.09 | 1.09 | 1.09 | 0.0 | 5.35 Comm | 0.46829 | 0.46829 | 0.46829 | 0.0 | 2.30 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.19 Other | | 0.857 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 40869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40869 -212.32353 -212.32353 -26.765626 34.481577 56.280488 -171.05894 -212.32353 0 40900 -212.32605 -212.32605 -3.4965727 -10.185834 6.2167441 -6.5206284 -212.32605 0 41000 -212.32635 -212.32635 -1.0114637 2.5916527 0.98167728 -6.607721 -212.32635 0 41100 -212.32638 -212.32638 0.076205873 0.47983062 -0.77536029 0.5241473 -212.32638 0 41200 -212.32638 -212.32638 0.19888273 -0.37465793 0.29133776 0.67996836 -212.32638 0 41300 -212.32638 -212.32638 -0.26549396 -0.20389095 -0.39500228 -0.19758864 -212.32638 0 41400 -212.32638 -212.32638 0.060139192 0.014389583 0.026093675 0.13993432 -212.32638 0 41500 -212.32638 -212.32638 0.033437129 0.079636214 0.036735425 -0.016060252 -212.32638 0 41600 -212.32638 -212.32638 -0.00030347237 0.0013589909 -0.0017917389 -0.00047766907 -212.32638 0 41700 -212.32638 -212.32638 -0.00022548833 -0.00066741985 -0.00077605797 0.00076701284 -212.32638 0 41800 -212.32638 -212.32638 -5.2515315e-05 -1.544688e-05 -0.00024510451 0.00010300545 -212.32638 0 41836 -212.32638 -212.32638 -7.0331564e-06 7.5401872e-06 -1.1133901e-05 -1.7505755e-05 -212.32638 0 Loop time of 32.0494 on 1 procs for 967 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.323531296 -212.326381858 -212.326381858 Force two-norm initial, final = 0.586947 2.27457e-07 Force max component initial, final = 0.53601 5.487e-08 Final line search alpha, max atom move = 1 5.487e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.122 | 29.122 | 29.122 | 0.0 | 90.87 Neigh | 1.168 | 1.168 | 1.168 | 0.0 | 3.64 Comm | 0.49297 | 0.49297 | 0.49297 | 0.0 | 1.54 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.01 Other | | 1.264 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 41836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41836 -212.39329 -212.39329 -25.620038 11.431877 60.458708 -148.7507 -212.39329 0 41900 -212.39539 -212.39539 -0.97956441 1.9823775 -3.7507507 -1.17032 -212.39539 0 42000 -212.39548 -212.39548 -3.9649106 -5.6070803 -2.7424043 -3.5452472 -212.39548 0 42100 -212.39549 -212.39549 -0.13355657 0.21440088 0.008387206 -0.6234578 -212.39549 0 42200 -212.39549 -212.39549 0.3110567 0.49693601 0.060942217 0.37529187 -212.39549 0 42300 -212.39549 -212.39549 -0.11546893 -0.14184579 -0.087446935 -0.11711406 -212.39549 0 42400 -212.39549 -212.39549 -0.01368518 -0.034968378 0.042018123 -0.048105286 -212.39549 0 42500 -212.39549 -212.39549 -0.0012981393 0.00067507855 -0.00055495343 -0.0040145429 -212.39549 0 42600 -212.39549 -212.39549 0.00020025685 0.00068551665 0.00048743583 -0.00057218194 -212.39549 0 42634 -212.39549 -212.39549 8.6232593e-06 9.7981736e-06 8.4067296e-06 7.6648747e-06 -212.39549 0 Loop time of 26.8492 on 1 procs for 798 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.393287114 -212.395489024 -212.395489024 Force two-norm initial, final = 0.515212 4.77956e-08 Force max component initial, final = 0.466003 3.06873e-08 Final line search alpha, max atom move = 1 3.06873e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.157 | 24.157 | 24.157 | 0.0 | 89.97 Neigh | 1.0917 | 1.0917 | 1.0917 | 0.0 | 4.07 Comm | 0.36734 | 0.36734 | 0.36734 | 0.0 | 1.37 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.01 Other | | 1.23 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 42634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42634 -212.44972 -212.44972 -17.750228 -6.6894735 70.680023 -117.24123 -212.44972 0 42700 -212.45111 -212.45111 -5.1519342 -6.702909 -4.1064471 -4.6464464 -212.45111 0 42800 -212.45115 -212.45115 -0.48429127 -0.58379464 -0.75133293 -0.11774623 -212.45115 0 42900 -212.45115 -212.45115 0.47362317 0.69700289 0.44772251 0.27614411 -212.45115 0 43000 -212.45115 -212.45115 -0.040714605 -0.036599272 -0.059587416 -0.025957127 -212.45115 0 43100 -212.45115 -212.45115 0.01633529 0.0028917038 0.05401987 -0.0079057024 -212.45115 0 43200 -212.45115 -212.45115 0.025877018 0.0056301936 0.046109109 0.02589175 -212.45115 0 43300 -212.45115 -212.45115 0.00060465401 0.003299818 0.00064396458 -0.0021298206 -212.45115 0 43400 -212.45115 -212.45115 5.2938534e-05 -0.0004424216 -0.00013174954 0.00073298674 -212.45115 0 43448 -212.45115 -212.45115 -1.8876496e-06 4.0090024e-05 -1.9656756e-05 -2.6096217e-05 -212.45115 0 Loop time of 26.9486 on 1 procs for 814 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.449722984 -212.451153696 -212.451153696 Force two-norm initial, final = 0.437539 5.11716e-07 Force max component initial, final = 0.367222 1.25556e-07 Final line search alpha, max atom move = 1 1.25556e-07 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.485 | 24.485 | 24.485 | 0.0 | 90.86 Neigh | 0.83815 | 0.83815 | 0.83815 | 0.0 | 3.11 Comm | 0.48445 | 0.48445 | 0.48445 | 0.0 | 1.80 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 0.01 Other | | 1.139 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 43448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43448 -212.49015 -212.49015 -12.03121 -31.861965 80.397114 -84.628778 -212.49015 0 43500 -212.49087 -212.49087 -0.49134246 -0.051391271 -2.0776358 0.65499972 -212.49087 0 43600 -212.4909 -212.4909 0.43368925 -0.48370948 1.0688745 0.71590271 -212.4909 0 43700 -212.49091 -212.49091 -0.057111584 0.03682101 -0.020430576 -0.18772518 -212.49091 0 43800 -212.49091 -212.49091 -0.023725309 -0.052453385 0.00089318517 -0.019615727 -212.49091 0 43900 -212.49091 -212.49091 0.0086158266 0.051788475 -0.013384564 -0.012556431 -212.49091 0 44000 -212.49091 -212.49091 0.00093891552 0.0017637248 -0.011428709 0.012481731 -212.49091 0 44100 -212.49091 -212.49091 -0.00027416442 -0.006430073 0.0075270743 -0.0019194946 -212.49091 0 44200 -212.49091 -212.49091 0.00017063164 0.0019634544 -0.00022859027 -0.0012229692 -212.49091 0 44298 -212.49091 -212.49091 0.0003227187 -0.001019175 -0.00063911924 0.0026264503 -212.49091 0 Loop time of 26.8542 on 1 procs for 850 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 = -212.490146848 -212.490909844 -212.490909844 Force two-norm initial, final = 0.383742 9.06115e-06 Force max component initial, final = 0.26504 8.22703e-06 Final line search alpha, max atom move = 1 8.22703e-06 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.613 | 24.613 | 24.613 | 0.0 | 91.65 Neigh | 0.57154 | 0.57154 | 0.57154 | 0.0 | 2.13 Comm | 0.49839 | 0.49839 | 0.49839 | 0.0 | 1.86 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.01 Other | | 1.169 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 44298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44298 -212.51351 -212.51351 -6.6075939 -53.640593 81.392436 -47.574625 -212.51351 0 44300 -212.51359 -212.51359 -5.5574549 -3.0316778 -10.941775 -2.6989121 -212.51359 0 44400 -212.51382 -212.51382 -0.21931471 -0.084827576 -0.2161898 -0.35692676 -212.51382 0 44500 -212.51382 -212.51382 -0.022218253 0.0015192515 -0.022817229 -0.045356781 -212.51382 0 44600 -212.51382 -212.51382 -0.00081714691 -0.05914922 -0.011507433 0.068205212 -212.51382 0 44700 -212.51382 -212.51382 1.4997718e-06 -6.4131446e-05 4.5254373e-05 2.3376388e-05 -212.51382 0 44800 -212.51382 -212.51382 4.4109748e-07 2.1278016e-06 -2.279724e-06 1.4752148e-06 -212.51382 0 44900 -212.51382 -212.51382 2.1917227e-07 1.1909074e-06 1.7718041e-06 -2.3051947e-06 -212.51382 0 45000 -212.51382 -212.51382 1.9792769e-09 2.232029e-09 3.1984542e-09 5.0734765e-10 -212.51382 0 45040 -212.51382 -212.51382 6.2514506e-10 6.0678166e-10 3.2536158e-10 9.4329192e-10 -212.51382 0 Loop time of 22.7873 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 = -212.513513447 -212.513817754 -212.513817754 Force two-norm initial, final = 0.341493 6.52888e-12 Force max component initial, final = 0.254885 2.95429e-12 Final line search alpha, max atom move = 1 2.95429e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.447 | 21.447 | 21.447 | 0.0 | 94.12 Neigh | 0.17996 | 0.17996 | 0.17996 | 0.0 | 0.79 Comm | 0.28505 | 0.28505 | 0.28505 | 0.0 | 1.25 Output | 0.020634 | 0.020634 | 0.020634 | 0.0 | 0.09 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.01 Other | | 0.8533 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 45040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45040 -212.52064 -212.52064 -2.9530283 -77.116815 83.556603 -15.298872 -212.52064 0 45100 -212.52076 -212.52076 -0.066403344 -0.14217344 0.29004191 -0.3470785 -212.52076 0 45200 -212.52076 -212.52076 0.32254097 0.2722593 0.27505799 0.42030562 -212.52076 0 45300 -212.52076 -212.52076 -0.086574893 -0.29120609 -0.060687945 0.092169353 -212.52076 0 45400 -212.52076 -212.52076 -0.010821273 0.019150704 -0.017399237 -0.034215286 -212.52076 0 45500 -212.52076 -212.52076 -0.0047567402 -0.0098409289 -0.025813291 0.021383999 -212.52076 0 45600 -212.52076 -212.52076 -0.0043245941 0.01244263 -0.0022910535 -0.023125359 -212.52076 0 45700 -212.52076 -212.52076 -0.001204465 -0.0014838371 -0.0036455774 0.0015160195 -212.52076 0 45800 -212.52076 -212.52076 -1.9781918e-07 -4.2011177e-06 4.9433111e-06 -1.3356509e-06 -212.52076 0 45900 -212.52076 -212.52076 -1.5830593e-08 -5.6724686e-09 -2.4376746e-08 -1.7442563e-08 -212.52076 0 45935 -212.52076 -212.52076 8.1112754e-09 2.0618345e-09 1.2005726e-08 1.0266265e-08 -212.52076 0 Loop time of 27.1883 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.52063731 -212.520759319 -212.520759319 Force two-norm initial, final = 0.359477 5.00217e-11 Force max component initial, final = 0.261652 3.75803e-11 Final line search alpha, max atom move = 1 3.75803e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.697 | 25.697 | 25.697 | 0.0 | 94.52 Neigh | 0.054169 | 0.054169 | 0.054169 | 0.0 | 0.20 Comm | 0.3931 | 0.3931 | 0.3931 | 0.0 | 1.45 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.01 Other | | 1.042 | | | 3.83 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: 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 : 45935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45935 -212.51842 -212.51842 1.0203871 -0.1642423 -1.9875928 5.2129965 -212.51842 0 46000 -212.51842 -212.51842 0.0069536314 0.010644106 0.0074504879 0.0027663008 -212.51842 0 46100 -212.51842 -212.51842 0.00058701972 -0.00099739987 0.00023023621 0.0025282228 -212.51842 0 46200 -212.51842 -212.51842 5.5884539e-05 0.00039977238 4.1992582e-05 -0.00027411134 -212.51842 0 46300 -212.51842 -212.51842 0.00068111876 0.000767903 0.00075559181 0.00051986145 -212.51842 0 46400 -212.51842 -212.51842 -3.465044e-08 -6.5083371e-08 -8.1255998e-08 4.2388047e-08 -212.51842 0 46500 -212.51842 -212.51842 3.4608163e-09 3.5059108e-09 9.2764344e-09 -2.3998962e-09 -212.51842 0 46527 -212.51842 -212.51842 5.9434701e-10 2.9219013e-09 -2.5462657e-09 1.4074054e-09 -212.51842 0 Loop time of 17.866 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.518421432 -212.518424014 -212.518424014 Force two-norm initial, final = 0.0178372 1.39362e-11 Force max component initial, final = 0.0163239 9.14964e-12 Final line search alpha, max atom move = 1 9.14964e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.826 | 16.826 | 16.826 | 0.0 | 94.18 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 0.22 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 1.17 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.01 Other | | 0.7902 | | | 4.42 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 = 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 : 46527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46527 -212.51121 -212.51121 2.3799059 -90.7547 82.2996 15.594817 -212.51121 0 46600 -212.51134 -212.51134 -0.8337993 -2.5647726 0.19757818 -0.13420348 -212.51134 0 46700 -212.51134 -212.51134 0.19434826 0.47326577 0.066347854 0.043431158 -212.51134 0 46800 -212.51134 -212.51134 0.031523704 -0.067312081 0.037770524 0.12411267 -212.51134 0 46900 -212.51134 -212.51134 -0.021807593 -0.027150029 -0.019337977 -0.018934774 -212.51134 0 47000 -212.51134 -212.51134 -0.00076687538 -0.00069765384 -0.00059986131 -0.001003111 -212.51134 0 47079 -212.51134 -212.51134 0.0013612171 0.00068108512 0.0014019471 0.0020006189 -212.51134 0 Loop time of 16.9453 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 = -212.511205721 -212.511338923 -212.511338923 Force two-norm initial, final = 0.386921 7.96997e-06 Force max component initial, final = 0.284189 6.26452e-06 Final line search alpha, max atom move = 1 6.26452e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.855 | 15.855 | 15.855 | 0.0 | 93.57 Neigh | 0.26052 | 0.26052 | 0.26052 | 0.0 | 1.54 Comm | 0.24138 | 0.24138 | 0.24138 | 0.0 | 1.42 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.01 Other | | 0.587 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 47079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47079 -212.49449 -212.49449 1.7549849 -102.79781 75.897988 32.164775 -212.49449 0 47100 -212.4947 -212.4947 -0.46872729 -1.0591899 -0.28692373 -0.060068213 -212.4947 0 47200 -212.49472 -212.49472 0.089458511 0.021384184 0.12573326 0.12125809 -212.49472 0 47300 -212.49472 -212.49472 -0.00085072449 0.043408405 -0.00012364285 -0.045836936 -212.49472 0 47400 -212.49472 -212.49472 -0.0012762442 -0.0017791006 -0.0021618615 0.0001122294 -212.49472 0 47447 -212.49472 -212.49472 -0.00018341917 0.0080603679 -0.0010939849 -0.0075166405 -212.49472 0 Loop time of 11.4073 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.494488234 -212.49471598 -212.49471598 Force two-norm initial, final = 0.413409 3.47632e-05 Force max component initial, final = 0.321905 2.52519e-05 Final line search alpha, max atom move = 1 2.52519e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 92.85 Neigh | 0.11572 | 0.11572 | 0.11572 | 0.0 | 1.01 Comm | 0.26778 | 0.26778 | 0.26778 | 0.0 | 2.35 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.01 Other | | 0.4309 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 47447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47447 -212.47227 -212.47227 6.8124624 -97.822088 70.883306 47.376169 -212.47227 0 47500 -212.47257 -212.47257 -1.0752416 -1.7623547 -1.3747625 -0.088607742 -212.47257 0 47600 -212.47258 -212.47258 -1.3113172 -1.6368 -1.6795958 -0.61755589 -212.47258 0 47700 -212.47258 -212.47258 0.60572503 0.80558241 0.61461109 0.39698158 -212.47258 0 47800 -212.47258 -212.47258 -0.28320873 1.5074038 -1.4524223 -0.90460768 -212.47258 0 47900 -212.47259 -212.47259 0.0066856024 -0.047430702 -0.0097478848 0.077235394 -212.47259 0 48000 -212.47259 -212.47259 0.00015846388 -0.081542156 -0.059087925 0.14110547 -212.47259 0 48100 -212.47259 -212.47259 0.053773805 0.030325653 0.042358112 0.088637649 -212.47259 0 48200 -212.47259 -212.47259 -0.0087051259 -0.0092194553 -0.0074195654 -0.009476357 -212.47259 0 48300 -212.47259 -212.47259 -0.0019355857 -0.0032461873 -0.0019292752 -0.00063129444 -212.47259 0 48400 -212.47259 -212.47259 -4.6066207e-05 -9.7211775e-05 -4.2480085e-05 1.4932401e-06 -212.47259 0 48500 -212.47259 -212.47259 3.7284097e-06 4.5839325e-06 2.3675464e-06 4.2337503e-06 -212.47259 0 48547 -212.47259 -212.47259 1.552412e-07 -1.1369739e-07 8.2870934e-08 4.9655006e-07 -212.47259 0 Loop time of 33.7751 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.472266781 -212.472585905 -212.472585905 Force two-norm initial, final = 0.407811 3.89038e-09 Force max component initial, final = 0.306327 1.55478e-09 Final line search alpha, max atom move = 0.5 7.77388e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.48 | 31.48 | 31.48 | 0.0 | 93.21 Neigh | 0.27959 | 0.27959 | 0.27959 | 0.0 | 0.83 Comm | 0.53046 | 0.53046 | 0.53046 | 0.0 | 1.57 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.01 Other | | 1.482 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 33 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 : 48547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48547 -212.4485 -212.4485 7.8258334 -84.147305 59.162729 48.462076 -212.4485 0 48600 -212.44881 -212.44881 1.5821562 4.0323185 -0.23227556 0.94642548 -212.44881 0 48700 -212.44882 -212.44882 -0.0044943884 0.031829922 -0.071101069 0.025787982 -212.44882 0 48800 -212.44882 -212.44882 -0.0021521238 -0.0011163883 0.0040660237 -0.0094060067 -212.44882 0 48900 -212.44882 -212.44882 -0.0008387558 0.048785572 -0.024635771 -0.026666068 -212.44882 0 49000 -212.44882 -212.44882 -1.0460117e-05 0.00019539761 -0.00022002588 -6.7520827e-06 -212.44882 0 49100 -212.44882 -212.44882 8.3347646e-09 -6.1550004e-09 -1.9785136e-07 2.2901065e-07 -212.44882 0 49200 -212.44882 -212.44882 1.3176777e-09 -9.228408e-09 4.7486077e-09 8.4328334e-09 -212.44882 0 49209 -212.44882 -212.44882 -5.4046733e-09 1.0636262e-09 -1.0723851e-08 -6.5537953e-09 -212.44882 0 Loop time of 20.4751 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.448502316 -212.448820702 -212.448820702 Force two-norm initial, final = 0.358036 5.84343e-11 Force max component initial, final = 0.263516 3.35759e-11 Final line search alpha, max atom move = 1 3.35759e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 91.97 Neigh | 0.28261 | 0.28261 | 0.28261 | 0.0 | 1.38 Comm | 0.4953 | 0.4953 | 0.4953 | 0.0 | 2.42 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.8645 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 49209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49209 -212.4263 -212.4263 8.3822781 -73.23108 48.627402 49.750511 -212.4263 0 49300 -212.42658 -212.42658 0.28860758 0.44074714 0.50219609 -0.077120482 -212.42658 0 49400 -212.42658 -212.42658 -0.25780838 -0.029124432 -0.45817639 -0.28612433 -212.42658 0 49500 -212.42658 -212.42658 0.0020369198 -0.0091180764 0.040206271 -0.024977435 -212.42658 0 49600 -212.42658 -212.42658 0.0022626648 -0.00062503998 0.0057095138 0.0017035205 -212.42658 0 49700 -212.42658 -212.42658 0.00037573376 0.00021956753 0.00055729228 0.00035034149 -212.42658 0 49800 -212.42658 -212.42658 2.4321967e-06 2.4479385e-06 2.2446288e-06 2.6040228e-06 -212.42658 0 49900 -212.42658 -212.42658 -1.5422289e-07 1.6363295e-07 -2.763379e-07 -3.4996371e-07 -212.42658 0 50000 -212.42658 -212.42658 7.1741053e-09 1.2228412e-08 -4.589617e-09 1.3883521e-08 -212.42658 0 50015 -212.42658 -212.42658 -8.5042867e-09 -1.7387029e-08 2.123702e-08 -2.9362851e-08 -212.42658 0 Loop time of 24.8319 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 = -212.426300187 -212.426580084 -212.426580084 Force two-norm initial, final = 0.318261 1.2638e-10 Force max component initial, final = 0.229341 9.19489e-11 Final line search alpha, max atom move = 1 9.19489e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.124 | 23.124 | 23.124 | 0.0 | 93.12 Neigh | 0.31501 | 0.31501 | 0.31501 | 0.0 | 1.27 Comm | 0.36806 | 0.36806 | 0.36806 | 0.0 | 1.48 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.01 Other | | 1.023 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 50015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50015 -212.4083 -212.4083 3.9078823 -56.350277 33.513077 34.560847 -212.4083 0 50100 -212.40846 -212.40846 -0.072255437 0.99094008 0.23780839 -1.4455148 -212.40846 0 50200 -212.40847 -212.40847 -0.42749103 -0.46733335 -0.54966367 -0.26547607 -212.40847 0 50300 -212.40847 -212.40847 -0.025113961 0.036484082 0.0085777329 -0.1204037 -212.40847 0 50400 -212.40847 -212.40847 -0.0026321654 0.011769568 -0.01242194 -0.0072441244 -212.40847 0 50500 -212.40847 -212.40847 -0.0090976395 -0.026102129 0.008098708 -0.0092894981 -212.40847 0 50600 -212.40847 -212.40847 -0.00043584291 -0.00022343102 -0.0017084276 0.00062432984 -212.40847 0 50697 -212.40847 -212.40847 6.2320852e-06 -8.5848276e-06 2.4402248e-05 2.8788354e-06 -212.40847 0 Loop time of 20.8866 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 = -212.408301445 -212.40846587 -212.40846587 Force two-norm initial, final = 0.233826 3.08046e-07 Force max component initial, final = 0.176485 7.64173e-08 Final line search alpha, max atom move = 1 7.64173e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 93.92 Neigh | 0.062944 | 0.062944 | 0.062944 | 0.0 | 0.30 Comm | 0.32051 | 0.32051 | 0.32051 | 0.0 | 1.53 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.10 Other | | 0.8643 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 50697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50697 -212.39633 -212.39633 4.4432304 -33.446148 22.650148 24.125691 -212.39633 0 50700 -212.39634 -212.39634 -2.8525681 -3.8742834 -9.4961656 4.8127448 -212.39634 0 50800 -212.3964 -212.3964 0.21962408 0.074412719 0.2407741 0.34368541 -212.3964 0 50900 -212.3964 -212.3964 0.027603432 0.076731693 -0.055364835 0.061443437 -212.3964 0 51000 -212.3964 -212.3964 0.0049795178 0.024376601 0.01058602 -0.020024068 -212.3964 0 51100 -212.3964 -212.3964 0.0026540833 -0.0045611629 0.0095739167 0.0029494961 -212.3964 0 51200 -212.3964 -212.3964 2.476259e-05 0.00041151615 -0.00019319863 -0.00014402976 -212.3964 0 51300 -212.3964 -212.3964 1.2481131e-07 -1.575705e-06 -2.652057e-08 1.9766595e-06 -212.3964 0 51370 -212.3964 -212.3964 4.2357903e-08 3.4949519e-07 -3.8973199e-08 -1.8344828e-07 -212.3964 0 Loop time of 20.7996 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396325885 -212.396399615 -212.396399615 Force two-norm initial, final = 0.148588 1.4635e-09 Force max component initial, final = 0.104754 1.09479e-09 Final line search alpha, max atom move = 1 1.09479e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.457 | 19.457 | 19.457 | 0.0 | 93.54 Neigh | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.79 Comm | 0.30841 | 0.30841 | 0.30841 | 0.0 | 1.48 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.01 Other | | 0.8686 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 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 = 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 : 51370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51370 -212.39169 -212.39169 1.5808923 -10.355462 6.8545228 8.2436163 -212.39169 0 51400 -212.3917 -212.3917 -0.017051166 0.0080462108 -0.058393622 -0.0008060884 -212.3917 0 51500 -212.3917 -212.3917 -0.0053760454 0.023079021 -0.011989857 -0.0272173 -212.3917 0 51600 -212.3917 -212.3917 0.021191974 0.020349954 0.027544391 0.015681577 -212.3917 0 51700 -212.3917 -212.3917 0.019217422 0.029277252 0.026499787 0.001875226 -212.3917 0 51800 -212.3917 -212.3917 -0.015219404 -0.0081637207 -0.046321514 0.0088270219 -212.3917 0 51807 -212.3917 -212.3917 0.0061674894 0.018580715 0.011266988 -0.011345235 -212.3917 0 Loop time of 13.4872 on 1 procs for 437 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39169057 -212.391702233 -212.391702233 Force two-norm initial, final = 0.0473729 7.83377e-05 Force max component initial, final = 0.0324343 5.81994e-05 Final line search alpha, max atom move = 1 5.81994e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.687 | 12.687 | 12.687 | 0.0 | 94.06 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 0.09 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 1.29 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.01 Other | | 0.6128 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 51807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51807 -212.39478 -212.39478 -0.63434244 7.6977278 -5.4809312 -4.1198239 -212.39478 0 51900 -212.39478 -212.39478 0.068499563 0.061984775 0.097289901 0.046224014 -212.39478 0 52000 -212.39478 -212.39478 -0.0078078342 -0.020180238 0.0011539189 -0.0043971837 -212.39478 0 52100 -212.39478 -212.39478 -0.01072432 -0.018060479 0.0090045208 -0.023117002 -212.39478 0 52128 -212.39478 -212.39478 0.0051687195 0.0074400392 0.0023521497 0.0057139695 -212.39478 0 Loop time of 9.84101 on 1 procs for 321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39477975 -212.394784742 -212.394784742 Force two-norm initial, final = 0.0327443 4.06493e-05 Force max component initial, final = 0.0241103 2.33024e-05 Final line search alpha, max atom move = 1 2.33024e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3022 | 9.3022 | 9.3022 | 0.0 | 94.53 Neigh | 0.027706 | 0.027706 | 0.027706 | 0.0 | 0.28 Comm | 0.1438 | 0.1438 | 0.1438 | 0.0 | 1.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.01 Other | | 0.3664 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52128 -212.4053 -212.4053 -3.8617454 27.35797 -19.448539 -19.494667 -212.4053 0 52200 -212.40535 -212.40535 0.63288021 0.5341706 -0.010222358 1.3746924 -212.40535 0 52300 -212.40535 -212.40535 0.13034317 0.13651936 0.23662651 0.017883639 -212.40535 0 52400 -212.40535 -212.40535 0.2347063 0.33031116 0.2891837 0.084624055 -212.40535 0 52500 -212.40535 -212.40535 -0.0037889216 -0.0029504667 0.00073868963 -0.0091549878 -212.40535 0 52600 -212.40535 -212.40535 -0.00034157586 -0.0011856415 -0.0019996471 0.0021605611 -212.40535 0 52700 -212.40535 -212.40535 -1.2206693e-05 8.6956809e-05 -8.8753833e-05 -3.4823056e-05 -212.40535 0 52800 -212.40535 -212.40535 -1.4953332e-07 3.4168194e-07 -2.8900606e-07 -5.0127584e-07 -212.40535 0 52900 -212.40535 -212.40535 2.4713775e-09 1.2805889e-08 3.5172388e-08 -4.0564145e-08 -212.40535 0 52950 -212.40535 -212.40535 -1.8994489e-10 -1.5598549e-10 -7.4305093e-10 3.2920177e-10 -212.40535 0 Loop time of 25.2357 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.405301739 -212.405353697 -212.405353697 Force two-norm initial, final = 0.122639 4.49037e-12 Force max component initial, final = 0.0856883 2.32744e-12 Final line search alpha, max atom move = 1 2.32744e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.704 | 23.704 | 23.704 | 0.0 | 93.93 Neigh | 0.22271 | 0.22271 | 0.22271 | 0.0 | 0.88 Comm | 0.39623 | 0.39623 | 0.39623 | 0.0 | 1.57 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.01834 | 0.01834 | 0.01834 | 0.0 | 0.07 Other | | 0.8937 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 52950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52950 -212.42224 -212.42224 -7.3778677 47.975877 -34.599983 -35.509497 -212.42224 0 53000 -212.42238 -212.42238 1.2185288 -2.09716 3.0116684 2.741078 -212.42238 0 53100 -212.42239 -212.42239 -0.80752746 -1.1607799 -0.39504487 -0.86675762 -212.42239 0 53200 -212.42239 -212.42239 -0.19802163 0.37382168 -0.20740659 -0.76048 -212.42239 0 53300 -212.42239 -212.42239 -0.015042098 -0.095609875 0.24267157 -0.19218799 -212.42239 0 53400 -212.42239 -212.42239 -0.0082027151 0.003373359 -0.010816781 -0.017164723 -212.42239 0 53500 -212.42239 -212.42239 0.016112031 0.036688156 0.022708231 -0.011060295 -212.42239 0 53600 -212.42239 -212.42239 0.0011170379 0.00098510669 0.00087297142 0.0014930356 -212.42239 0 53700 -212.42239 -212.42239 3.1190026e-05 0.0022159388 -0.0019924419 -0.00012992675 -212.42239 0 53800 -212.42239 -212.42239 -2.4529602e-08 9.4994474e-07 -9.5606749e-07 -6.7466056e-08 -212.42239 0 53900 -212.42239 -212.42239 -1.8558565e-09 -9.5437824e-09 -3.7211653e-09 7.6973782e-09 -212.42239 0 54000 -212.42239 -212.42239 1.3952312e-09 1.6294899e-09 7.6939283e-10 1.7868108e-09 -212.42239 0 54007 -212.42239 -212.42239 -1.4721052e-10 -4.7727553e-11 -4.7375805e-10 7.9854051e-11 -212.42239 0 Loop time of 32.5451 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.422241394 -212.422392729 -212.422392729 Force two-norm initial, final = 0.217642 2.17337e-12 Force max component initial, final = 0.150262 1.48395e-12 Final line search alpha, max atom move = 1 1.48395e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.357 | 30.357 | 30.357 | 0.0 | 93.28 Neigh | 0.36203 | 0.36203 | 0.36203 | 0.0 | 1.11 Comm | 0.40024 | 0.40024 | 0.40024 | 0.0 | 1.23 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0023494 | 0.0023494 | 0.0023494 | 0.0 | 0.01 Other | | 1.423 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 54007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54007 -212.44396 -212.44396 -8.6124563 65.478753 -46.378928 -44.937193 -212.44396 0 54100 -212.44421 -212.44421 -0.47802543 0.23560034 -1.6238323 -0.045844352 -212.44421 0 54200 -212.44422 -212.44422 0.090902614 0.34557858 -0.19513188 0.12226115 -212.44422 0 54300 -212.44422 -212.44422 0.12186801 0.42223303 -0.28609592 0.22946691 -212.44422 0 54400 -212.44422 -212.44422 0.026087697 0.050143266 -0.02953164 0.057651466 -212.44422 0 54500 -212.44422 -212.44422 -0.0056833363 -0.011736038 -0.0086065257 0.003292555 -212.44422 0 54600 -212.44422 -212.44422 0.00084116764 0.0012522616 0.0021134355 -0.00084219425 -212.44422 0 54700 -212.44422 -212.44422 -8.4305404e-06 -9.1279968e-06 -2.605369e-05 9.890066e-06 -212.44422 0 54800 -212.44422 -212.44422 -3.4473499e-06 -3.2763412e-06 -4.565588e-06 -2.5001205e-06 -212.44422 0 54900 -212.44422 -212.44422 -1.4059314e-07 -3.6234777e-07 -2.7025143e-08 -3.24065e-08 -212.44422 0 55000 -212.44422 -212.44422 -1.2661166e-10 -1.2402221e-08 -2.1105196e-08 3.3127582e-08 -212.44422 0 55081 -212.44422 -212.44422 -1.2414851e-10 -5.2613293e-11 -1.529522e-10 -1.6688005e-10 -212.44422 0 Loop time of 32.9901 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 = -212.443964808 -212.444218001 -212.444218001 Force two-norm initial, final = 0.289909 1.40207e-12 Force max component initial, final = 0.205071 5.22686e-13 Final line search alpha, max atom move = 1 5.22686e-13 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.753 | 30.753 | 30.753 | 0.0 | 93.22 Neigh | 0.38122 | 0.38122 | 0.38122 | 0.0 | 1.16 Comm | 0.4307 | 0.4307 | 0.4307 | 0.0 | 1.31 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 0.01 Other | | 1.422 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 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 = 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 : 55081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55081 -212.46802 -212.46802 -9.925852 79.43393 -58.752166 -50.459319 -212.46802 0 55100 -212.46829 -212.46829 0.55900306 -2.7810313 14.531205 -10.073165 -212.46829 0 55200 -212.46832 -212.46832 -0.74998056 -1.4733761 -0.38506659 -0.39149897 -212.46832 0 55300 -212.46833 -212.46833 -0.30387683 -0.55891292 -0.70109799 0.34838042 -212.46833 0 55400 -212.46833 -212.46833 -0.50862736 -0.30214094 -0.62646137 -0.59727978 -212.46833 0 55500 -212.46833 -212.46833 0.010831857 0.016792736 -0.013773019 0.029475853 -212.46833 0 55600 -212.46833 -212.46833 0.0024452423 -0.0065071792 0.0054330897 0.0084098164 -212.46833 0 55700 -212.46833 -212.46833 0.00040424234 -0.00016869318 0.00054900601 0.00083241419 -212.46833 0 55762 -212.46833 -212.46833 -2.4347298e-05 -2.6803578e-05 -1.2602126e-05 -3.363619e-05 -212.46833 0 Loop time of 21.0946 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 = -212.46801595 -212.468333106 -212.468333106 Force two-norm initial, final = 0.349326 1.43026e-07 Force max component initial, final = 0.24876 1.05346e-07 Final line search alpha, max atom move = 1 1.05346e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.326 | 19.326 | 19.326 | 0.0 | 91.62 Neigh | 0.52886 | 0.52886 | 0.52886 | 0.0 | 2.51 Comm | 0.3302 | 0.3302 | 0.3302 | 0.0 | 1.57 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.9075 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 55762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55762 -212.49118 -212.49118 -11.79183 88.186393 -69.064526 -54.497355 -212.49118 0 55800 -212.49149 -212.49149 -1.0604729 -1.6331593 1.1373678 -2.6856271 -212.49149 0 55900 -212.49152 -212.49152 0.49052999 0.27818572 0.26884335 0.92456092 -212.49152 0 56000 -212.49152 -212.49152 -0.014356375 -0.038416427 0.026661384 -0.031314083 -212.49152 0 56100 -212.49152 -212.49152 0.039484596 0.0084162178 0.085854434 0.024183137 -212.49152 0 56200 -212.49152 -212.49152 -5.4132442e-05 -0.00022271723 -0.00029293168 0.00035325158 -212.49152 0 56300 -212.49152 -212.49152 -8.6850209e-06 2.6528574e-05 1.9160662e-05 -7.1744299e-05 -212.49152 0 56400 -212.49152 -212.49152 3.7778877e-07 3.76446e-07 3.5184499e-07 4.0507531e-07 -212.49152 0 Loop time of 19.9759 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 = -212.491184903 -212.491524205 -212.491524205 Force two-norm initial, final = 0.391669 2.24334e-09 Force max component initial, final = 0.276153 1.26859e-09 Final line search alpha, max atom move = 1 1.26859e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.278 | 18.278 | 18.278 | 0.0 | 91.50 Neigh | 0.54209 | 0.54209 | 0.54209 | 0.0 | 2.71 Comm | 0.29265 | 0.29265 | 0.29265 | 0.0 | 1.47 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.01765 | 0.01765 | 0.01765 | 0.0 | 0.09 Other | | 0.8455 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56400 -212.5098 -212.5098 -8.2396704 93.867851 -76.184129 -42.402733 -212.5098 0 56500 -212.51006 -212.51006 -0.01767613 0.47604645 -0.96636766 0.43729282 -212.51006 0 56600 -212.51007 -212.51007 -0.11857022 -0.084029326 -0.28819574 0.016514389 -212.51007 0 56700 -212.51007 -212.51007 0.32372341 0.10620666 0.36131588 0.50364767 -212.51007 0 56800 -212.51007 -212.51007 -0.015624223 0.091838589 0.016776164 -0.15548742 -212.51007 0 56900 -212.51007 -212.51007 -0.00065496766 -0.0025486276 0.0013723125 -0.00078858787 -212.51007 0 57000 -212.51007 -212.51007 -9.6050628e-05 -0.0005746624 0.00030401299 -1.7502473e-05 -212.51007 0 57100 -212.51007 -212.51007 -9.107264e-06 -7.1483181e-05 2.9467527e-05 1.4693862e-05 -212.51007 0 57172 -212.51007 -212.51007 6.5262772e-09 1.2798728e-07 1.2255469e-07 -2.3096313e-07 -212.51007 0 Loop time of 24.0442 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 = -212.509802747 -212.510066633 -212.510066633 Force two-norm initial, final = 0.40215 2.02696e-09 Force max component initial, final = 0.293923 7.23258e-10 Final line search alpha, max atom move = 0.5 3.61629e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.058 | 22.058 | 22.058 | 0.0 | 91.74 Neigh | 0.51463 | 0.51463 | 0.51463 | 0.0 | 2.14 Comm | 0.46547 | 0.46547 | 0.46547 | 0.0 | 1.94 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.042398 | 0.042398 | 0.042398 | 0.0 | 0.18 Other | | 0.9629 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 57172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57172 -212.51978 -212.51978 -4.953123 90.499381 -82.10594 -23.25281 -212.51978 0 57200 -212.51992 -212.51992 1.0084144 -0.51739513 2.7885283 0.7541101 -212.51992 0 57300 -212.51993 -212.51993 0.33206617 -0.82035058 0.61592898 1.2006201 -212.51993 0 57400 -212.51993 -212.51993 -0.048817029 0.34742245 -0.49282021 -0.0010533344 -212.51993 0 57500 -212.51993 -212.51993 -0.04730947 0.33451161 -0.17919682 -0.2972432 -212.51993 0 57600 -212.51993 -212.51993 0.023653773 0.04842843 0.010512064 0.012020825 -212.51993 0 57700 -212.51993 -212.51993 0.0020591125 0.0018295936 0.002528801 0.0018189429 -212.51993 0 57800 -212.51993 -212.51993 2.5307872e-05 0.00026990474 0.0006876195 -0.00088160062 -212.51993 0 57900 -212.51993 -212.51993 0.00020571553 0.00019918965 0.00022303967 0.00019491726 -212.51993 0 57945 -212.51993 -212.51993 4.9869326e-08 2.0143788e-06 -1.4690519e-06 -3.9571891e-07 -212.51993 0 Loop time of 23.7468 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.519776688 -212.51993431 -212.51993431 Force two-norm initial, final = 0.389784 1.38547e-08 Force max component initial, final = 0.283361 6.30441e-09 Final line search alpha, max atom move = 0.5 3.15221e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.079 | 22.079 | 22.079 | 0.0 | 92.98 Neigh | 0.24058 | 0.24058 | 0.24058 | 0.0 | 1.01 Comm | 0.37605 | 0.37605 | 0.37605 | 0.0 | 1.58 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.017985 | 0.017985 | 0.017985 | 0.0 | 0.08 Other | | 1.033 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 57945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57945 -212.51712 -212.51712 1.2153051 81.650017 -84.239651 6.2355493 -212.51712 0 58000 -212.51723 -212.51723 0.19444191 0.186037 0.35233712 0.04495161 -212.51723 0 58100 -212.51723 -212.51723 -0.029809617 0.037240672 0.032151752 -0.15882127 -212.51723 0 58200 -212.51723 -212.51723 -0.019281432 -0.015676519 -0.0159778 -0.026189977 -212.51723 0 58285 -212.51723 -212.51723 0.015982816 0.02596115 0.029133102 -0.0071458022 -212.51723 0 Loop time of 10.3634 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 = -212.517124964 -212.517234285 -212.517234285 Force two-norm initial, final = 0.367912 0.000126306 Force max component initial, final = 0.263754 9.12516e-05 Final line search alpha, max atom move = 1 9.12516e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6826 | 9.6826 | 9.6826 | 0.0 | 93.43 Neigh | 0.083224 | 0.083224 | 0.083224 | 0.0 | 0.80 Comm | 0.22248 | 0.22248 | 0.22248 | 0.0 | 2.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.01 Other | | 0.3742 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 58285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58285 -212.4989 -212.4989 7.8061624 64.62263 -83.746203 42.54206 -212.4989 0 58300 -212.49911 -212.49911 -17.125424 -20.427188 -4.7046634 -26.244421 -212.49911 0 58400 -212.49914 -212.49914 0.055886058 1.2868769 2.5245853 -3.643804 -212.49914 0 58500 -212.49914 -212.49914 -0.031086909 0.0903903 -0.064513132 -0.11913789 -212.49914 0 58600 -212.49914 -212.49914 0.015338375 -0.070687931 0.037073655 0.079629401 -212.49914 0 58700 -212.49914 -212.49914 -0.044783856 -0.031701043 -0.040026928 -0.062623596 -212.49914 0 58800 -212.49914 -212.49914 -0.00016439493 0.0058403558 0.0042867977 -0.010620338 -212.49914 0 58862 -212.49914 -212.49914 0.0008727665 0.0036544993 -0.00065277554 -0.00038342429 -212.49914 0 Loop time of 17.9593 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 = -212.498895645 -212.499142952 -212.499142952 Force two-norm initial, final = 0.358183 1.29112e-05 Force max component initial, final = 0.262212 1.14396e-05 Final line search alpha, max atom move = 1 1.14396e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 92.09 Neigh | 0.29661 | 0.29661 | 0.29661 | 0.0 | 1.65 Comm | 0.20434 | 0.20434 | 0.20434 | 0.0 | 1.14 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.01 Other | | 0.9174 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 58862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58862 -212.46356 -212.46356 14.306053 44.499191 -79.577178 77.996146 -212.46356 0 58900 -212.46417 -212.46417 6.0181071 5.8146258 4.7712401 7.4684554 -212.46417 0 59000 -212.46421 -212.46421 -0.33755968 0.3546571 -0.70072457 -0.66661158 -212.46421 0 59100 -212.46421 -212.46421 0.12397095 0.25298741 0.15097566 -0.032050232 -212.46421 0 59200 -212.46421 -212.46421 0.0091294867 -0.0047076054 0.13531725 -0.10322119 -212.46421 0 59300 -212.46421 -212.46421 -0.23132919 -0.32343782 -0.11074237 -0.25980737 -212.46421 0 59400 -212.46421 -212.46421 0.087258346 0.081677041 0.088725408 0.09137259 -212.46421 0 59500 -212.46421 -212.46421 -0.018826877 -0.017082201 -0.023330776 -0.016067655 -212.46421 0 59600 -212.46421 -212.46421 0.012481178 0.0074728086 0.034242347 -0.0042716202 -212.46421 0 59700 -212.46421 -212.46421 -0.014285527 -0.013796045 -0.023739196 -0.0053213406 -212.46421 0 59738 -212.46421 -212.46421 -0.0072327654 -0.011027304 -0.008687397 -0.0019835953 -212.46421 0 Loop time of 27.1636 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 = -212.463557207 -212.464210681 -212.464210681 Force two-norm initial, final = 0.379789 4.46348e-05 Force max component initial, final = 0.24917 3.45255e-05 Final line search alpha, max atom move = 1 3.45255e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.07 | 25.07 | 25.07 | 0.0 | 92.29 Neigh | 0.41338 | 0.41338 | 0.41338 | 0.0 | 1.52 Comm | 0.57883 | 0.57883 | 0.57883 | 0.0 | 2.13 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.054847 | 0.054847 | 0.054847 | 0.0 | 0.20 Other | | 1.046 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 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 : 59738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59738 -212.41151 -212.41151 20.003236 19.920156 -73.122315 113.21187 -212.41151 0 59800 -212.41275 -212.41275 0.46122368 -0.96444585 0.69627276 1.6518441 -212.41275 0 59900 -212.41279 -212.41279 -0.088370224 -0.29831339 -0.20736281 0.24056552 -212.41279 0 60000 -212.41279 -212.41279 0.13852498 -0.13086805 0.43342994 0.11301306 -212.41279 0 60100 -212.41279 -212.41279 -0.031676782 -0.0072760374 -0.044620594 -0.043133713 -212.41279 0 60200 -212.4128 -212.4128 -0.0073537297 -0.0071958124 -0.0098814858 -0.004983891 -212.4128 0 60300 -212.4128 -212.4128 -0.0014103167 -0.0020766856 -0.0020448725 -0.00010939207 -212.4128 0 60400 -212.4128 -212.4128 -0.00047085512 0.00016381837 0.00041368019 -0.0019900639 -212.4128 0 60500 -212.4128 -212.4128 -9.849013e-07 -2.7041015e-05 3.8809959e-05 -1.4723648e-05 -212.4128 0 60600 -212.4128 -212.4128 -1.0557611e-06 -6.9538458e-07 -1.0622007e-06 -1.4096979e-06 -212.4128 0 60700 -212.4128 -212.4128 6.0209263e-08 1.0871294e-06 -2.4118818e-06 1.5053802e-06 -212.4128 0 60800 -212.4128 -212.4128 1.1627864e-09 -1.0259878e-08 1.2828527e-08 9.1971006e-10 -212.4128 0 60900 -212.4128 -212.4128 -3.3545117e-09 4.2654783e-09 -1.3384971e-08 -9.4404253e-10 -212.4128 0 61000 -212.4128 -212.4128 -5.0132775e-10 -4.1609973e-09 3.2641024e-09 -6.0708829e-10 -212.4128 0 61084 -212.4128 -212.4128 -9.7684435e-10 -1.1344849e-09 -1.0478099e-09 -7.4823826e-10 -212.4128 0 Loop time of 41.5054 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.41150874 -212.412795056 -212.412795056 Force two-norm initial, final = 0.434492 5.49791e-12 Force max component initial, final = 0.354521 3.55287e-12 Final line search alpha, max atom move = 1 3.55287e-12 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.617 | 38.617 | 38.617 | 0.0 | 93.04 Neigh | 0.2755 | 0.2755 | 0.2755 | 0.0 | 0.66 Comm | 0.63229 | 0.63229 | 0.63229 | 0.0 | 1.52 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.023214 | 0.023214 | 0.023214 | 0.0 | 0.06 Other | | 1.957 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 61084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61084 -212.34483 -212.34483 28.9723 -2.5645326 -64.176673 153.65811 -212.34483 0 61100 -212.34662 -212.34662 -1.128359 2.1007916 -5.1494869 -0.33638185 -212.34662 0 61200 -212.34696 -212.34696 0.36790065 -2.293892 1.4642884 1.9333055 -212.34696 0 61300 -212.34697 -212.34697 0.28135485 0.16130512 0.83862695 -0.15586753 -212.34697 0 61400 -212.34697 -212.34697 0.0075289239 -0.046655615 0.019647055 0.049595332 -212.34697 0 61500 -212.34697 -212.34697 -0.021360513 -0.061203502 0.0054257271 -0.0083037639 -212.34697 0 61600 -212.34697 -212.34697 -0.0020104789 -0.0061927914 -0.0023512814 0.0025126362 -212.34697 0 61700 -212.34697 -212.34697 8.5455925e-06 -4.2097726e-05 -8.2628259e-05 0.00015036276 -212.34697 0 61721 -212.34697 -212.34697 2.0726488e-05 -6.9657415e-05 1.9995607e-05 0.00011184127 -212.34697 0 Loop time of 20.0494 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 = -212.344826488 -212.346966603 -212.346966603 Force two-norm initial, final = 0.532395 4.19518e-07 Force max component initial, final = 0.481241 3.50189e-07 Final line search alpha, max atom move = 1 3.50189e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.299 | 18.299 | 18.299 | 0.0 | 91.27 Neigh | 0.66939 | 0.66939 | 0.66939 | 0.0 | 3.34 Comm | 0.28555 | 0.28555 | 0.28555 | 0.0 | 1.42 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.01 Other | | 0.7938 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 61721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61721 -212.26736 -212.26736 34.893075 -25.404525 -55.054226 185.13798 -212.26736 0 61800 -212.27012 -212.27012 -0.29333779 0.46691337 4.4220906 -5.7690174 -212.27012 0 61900 -212.27023 -212.27023 1.2705236 1.1097856 2.2607928 0.44099226 -212.27023 0 62000 -212.27024 -212.27024 -0.366912 -1.5975869 0.38399863 0.11285225 -212.27024 0 62100 -212.27024 -212.27024 -0.57524924 0.11261387 -2.8912108 1.0528492 -212.27024 0 62200 -212.27024 -212.27024 -0.17188369 -0.50892469 0.18099534 -0.18772171 -212.27024 0 62300 -212.27024 -212.27024 0.011678102 -0.013299038 0.022365404 0.025967941 -212.27024 0 62400 -212.27024 -212.27024 0.00026946715 0.00086745232 -0.0013417907 0.0012827398 -212.27024 0 62448 -212.27024 -212.27024 0.00010636747 -2.1545641e-05 0.00022700783 0.00011364022 -212.27024 0 Loop time of 23.5189 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.267360468 -212.2702414 -212.2702414 Force two-norm initial, final = 0.623087 3.07735e-06 Force max component initial, final = 0.579946 7.11355e-07 Final line search alpha, max atom move = 1 7.11355e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 89.14 Neigh | 1.3248 | 1.3248 | 1.3248 | 0.0 | 5.63 Comm | 0.45921 | 0.45921 | 0.45921 | 0.0 | 1.95 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.01 Other | | 0.7694 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 62448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62448 -212.18333 -212.18333 39.0586 -45.686117 -46.758745 209.62066 -212.18333 0 62500 -212.18666 -212.18666 0.37499386 -0.52876948 -1.111082 2.7648331 -212.18666 0 62600 -212.1868 -212.1868 0.57868194 0.3448927 0.94240478 0.44874834 -212.1868 0 62700 -212.1868 -212.1868 -0.11578136 -0.14477484 0.0188999 -0.22146914 -212.1868 0 62800 -212.1868 -212.1868 -0.013778376 -0.044827893 0.037751563 -0.034258798 -212.1868 0 62900 -212.1868 -212.1868 0.009765039 0.022467574 -0.021289485 0.028117027 -212.1868 0 63000 -212.1868 -212.1868 0.00012747598 0.00070047556 -6.2575681e-05 -0.00025547193 -212.1868 0 63015 -212.1868 -212.1868 -0.00010725112 2.4904192e-08 -0.00025390577 -6.7872481e-05 -212.1868 0 Loop time of 17.9948 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 = -212.183329274 -212.18679937 -212.18679937 Force two-norm initial, final = 0.701713 1.08315e-06 Force max component initial, final = 0.656788 7.95806e-07 Final line search alpha, max atom move = 1 7.95806e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.926 | 15.926 | 15.926 | 0.0 | 88.50 Neigh | 0.68669 | 0.68669 | 0.68669 | 0.0 | 3.82 Comm | 0.33426 | 0.33426 | 0.33426 | 0.0 | 1.86 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.017542 | 0.017542 | 0.017542 | 0.0 | 0.10 Other | | 1.03 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 63015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63015 -212.09706 -212.09706 39.500812 -59.674921 -38.145338 216.32269 -212.09706 0 63100 -212.10059 -212.10059 -9.7288948 -9.6363865 -7.0559206 -12.494377 -212.10059 0 63200 -212.1007 -212.1007 -0.61145832 1.3245881 -2.4318307 -0.72713242 -212.1007 0 63300 -212.1007 -212.1007 0.04121799 -0.16277923 0.44590234 -0.15946914 -212.1007 0 63400 -212.1007 -212.1007 -0.70860368 -0.57351797 -0.27274436 -1.2795487 -212.1007 0 63500 -212.1007 -212.1007 0.23305879 0.1300877 0.2602408 0.30884788 -212.1007 0 63600 -212.1007 -212.1007 -0.0002879475 -0.00030828875 0.00076800977 -0.0013235635 -212.1007 0 63700 -212.1007 -212.1007 -0.00067234723 0.00038006639 -0.0010007013 -0.0013964068 -212.1007 0 63800 -212.1007 -212.1007 -3.0936772e-06 -1.4456164e-05 1.3204101e-06 3.8547221e-06 -212.1007 0 63900 -212.1007 -212.1007 1.0687175e-07 -2.4045639e-07 3.5601753e-07 2.0505409e-07 -212.1007 0 64000 -212.1007 -212.1007 -8.4055273e-09 7.7012083e-09 -2.2715144e-08 -1.0202646e-08 -212.1007 0 64011 -212.1007 -212.1007 -4.4372256e-09 -8.4149502e-09 -1.93878e-09 -2.9579465e-09 -212.1007 0 Loop time of 31.5451 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 = -212.097059727 -212.100703176 -212.100703176 Force two-norm initial, final = 0.727598 2.96486e-11 Force max component initial, final = 0.677967 2.63869e-11 Final line search alpha, max atom move = 1 2.63869e-11 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.766 | 28.766 | 28.766 | 0.0 | 91.19 Neigh | 0.89817 | 0.89817 | 0.89817 | 0.0 | 2.85 Comm | 0.48609 | 0.48609 | 0.48609 | 0.0 | 1.54 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.01 Other | | 1.393 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 64011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64011 -212.0123 -212.0123 37.387292 -70.055968 -30.514655 212.7325 -212.0123 0 64100 -212.01577 -212.01577 2.2425241 -1.9631518 4.2832921 4.4074321 -212.01577 0 64200 -212.01581 -212.01581 -0.13392404 -0.47261778 0.087707059 -0.016861401 -212.01581 0 64300 -212.01581 -212.01581 -0.1904339 -0.13946107 -0.12109815 -0.31074249 -212.01581 0 64400 -212.01581 -212.01581 0.0081787882 0.0089500769 0.071365152 -0.055778864 -212.01581 0 64500 -212.01581 -212.01581 -0.044398838 -0.095200229 -0.065642094 0.027645809 -212.01581 0 64600 -212.01581 -212.01581 -0.0058284969 -0.0014488366 -0.0062647338 -0.0097719202 -212.01581 0 64700 -212.01581 -212.01581 0.0010374413 0.0079167673 0.00016451674 -0.0049689602 -212.01581 0 64800 -212.01581 -212.01581 -0.0025144181 -0.00072483229 -0.00046283006 -0.0063555919 -212.01581 0 64900 -212.01581 -212.01581 2.9661889e-06 4.5898666e-06 4.0618028e-06 2.4689738e-07 -212.01581 0 65000 -212.01581 -212.01581 1.0375487e-08 2.8038877e-08 -5.0549882e-09 8.142571e-09 -212.01581 0 65068 -212.01581 -212.01581 8.7557934e-10 8.3874235e-10 8.3295835e-10 9.5503732e-10 -212.01581 0 Loop time of 32.4217 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 = -212.012297769 -212.015814385 -212.015814385 Force two-norm initial, final = 0.72262 1.30469e-11 Force max component initial, final = 0.666902 2.99327e-12 Final line search alpha, max atom move = 1 2.99327e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.019 | 30.019 | 30.019 | 0.0 | 92.59 Neigh | 0.53443 | 0.53443 | 0.53443 | 0.0 | 1.65 Comm | 0.51981 | 0.51981 | 0.51981 | 0.0 | 1.60 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.002281 | 0.002281 | 0.002281 | 0.0 | 0.01 Other | | 1.346 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 65068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65068 -211.93234 -211.93234 33.659638 -75.68986 -23.397226 200.066 -211.93234 0 65100 -211.93519 -211.93519 -9.344262 -2.7296243 -1.7934785 -23.509683 -211.93519 0 65200 -211.93547 -211.93547 -0.24398362 -0.034069977 -0.38973657 -0.30814432 -211.93547 0 65300 -211.93547 -211.93547 -0.57777008 -0.14338519 -0.70959283 -0.88033222 -211.93547 0 65400 -211.93547 -211.93547 0.1079747 -0.017588517 -0.17534801 0.51686062 -211.93547 0 65500 -211.93547 -211.93547 0.020943695 0.051429627 0.032810821 -0.021409362 -211.93547 0 65600 -211.93547 -211.93547 0.046732189 0.1093354 0.066755797 -0.035894631 -211.93547 0 65700 -211.93547 -211.93547 -0.022684306 -0.072205448 -0.03914885 0.043301379 -211.93547 0 65800 -211.93547 -211.93547 -0.019917696 -0.012872429 -0.052288081 0.0054074217 -211.93547 0 65864 -211.93547 -211.93547 -0.010583342 -0.011511927 -0.0043784324 -0.015859666 -211.93547 0 Loop time of 24.933 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.932344345 -211.935471969 -211.935471969 Force two-norm initial, final = 0.687929 6.32985e-05 Force max component initial, final = 0.627376 4.97231e-05 Final line search alpha, max atom move = 1 4.97231e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.281 | 22.281 | 22.281 | 0.0 | 89.36 Neigh | 0.82595 | 0.82595 | 0.82595 | 0.0 | 3.31 Comm | 0.54329 | 0.54329 | 0.54329 | 0.0 | 2.18 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 0.01 Other | | 1.281 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 87 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 : 65864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65864 -211.85985 -211.85985 30.447215 -73.943868 -17.362507 182.64802 -211.85985 0 65900 -211.86219 -211.86219 -5.8621924 -10.640722 -2.2044412 -4.7414144 -211.86219 0 66000 -211.86239 -211.86239 5.6315725 5.2455842 5.7529302 5.896203 -211.86239 0 66100 -211.8624 -211.8624 0.31569748 0.33903949 0.23317863 0.37487432 -211.8624 0 66200 -211.8624 -211.8624 0.33650046 0.4240665 0.0019198857 0.58351498 -211.8624 0 66300 -211.8624 -211.8624 0.024141125 0.092177178 0.025605523 -0.045359326 -211.8624 0 66400 -211.8624 -211.8624 -0.039582864 -0.035643589 -0.071076317 -0.012028686 -211.8624 0 66500 -211.8624 -211.8624 -0.0090691531 -0.012536504 0.013674641 -0.028345596 -211.8624 0 66600 -211.8624 -211.8624 0.0057778245 0.01193859 0.01249612 -0.007101236 -211.8624 0 66700 -211.8624 -211.8624 -0.0024596498 -0.0032057842 -0.033128811 0.028955646 -211.8624 0 66800 -211.8624 -211.8624 -0.03070429 -0.044290825 -0.020278611 -0.027543435 -211.8624 0 66900 -211.8624 -211.8624 -0.0066240785 0.013895699 -0.0046939668 -0.029073968 -211.8624 0 67000 -211.8624 -211.8624 -0.00017472699 0.012362597 -0.0097938588 -0.0030929195 -211.8624 0 67100 -211.8624 -211.8624 -0.0029554192 0.0059929988 -0.0084709988 -0.0063882576 -211.8624 0 67200 -211.8624 -211.8624 -0.0033581676 0.00043663454 -0.0048658475 -0.0056452899 -211.8624 0 67300 -211.8624 -211.8624 -0.0002062652 -0.0014400275 0.00075161075 6.9621179e-05 -211.8624 0 67400 -211.8624 -211.8624 8.1976141e-09 2.8605422e-08 -1.4959003e-07 1.4557745e-07 -211.8624 0 67500 -211.8624 -211.8624 -3.2767671e-09 -5.8476319e-09 -5.249678e-10 -3.4577017e-09 -211.8624 0 67512 -211.8624 -211.8624 -6.0008452e-09 -7.1015433e-09 -1.1878203e-08 9.7721038e-10 -211.8624 0 Loop time of 50.9981 on 1 procs for 1648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.859853597 -211.862397376 -211.862397376 Force two-norm initial, final = 0.63234 4.66215e-11 Force max component initial, final = 0.572916 3.72654e-11 Final line search alpha, max atom move = 1 3.72654e-11 Iterations, force evaluations = 1648 3295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.3 | 47.3 | 47.3 | 0.0 | 92.75 Neigh | 0.91908 | 0.91908 | 0.91908 | 0.0 | 1.80 Comm | 0.84127 | 0.84127 | 0.84127 | 0.0 | 1.65 Output | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.00 Modify | 0.019745 | 0.019745 | 0.019745 | 0.0 | 0.04 Other | | 1.917 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 67512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67512 -211.79669 -211.79669 29.767315 -61.813454 -13.079222 164.19462 -211.79669 0 67600 -211.79861 -211.79861 0.22102506 -0.46006101 0.4446877 0.67844849 -211.79861 0 67700 -211.79864 -211.79864 -2.0178062 -2.565566 -1.6847061 -1.8031466 -211.79864 0 67800 -211.79864 -211.79864 0.2125321 0.30790335 0.1510167 0.17867624 -211.79864 0 67900 -211.79864 -211.79864 0.0062612643 -0.020440006 -0.004146738 0.043370537 -211.79864 0 68000 -211.79864 -211.79864 -0.00017578771 -0.00013736094 -0.00035284813 -3.7154049e-05 -211.79864 0 68100 -211.79864 -211.79864 -1.2257082e-05 1.3314543e-05 -6.1119757e-06 -4.3973814e-05 -211.79864 0 68200 -211.79864 -211.79864 -2.0886169e-08 4.1110788e-07 1.0105547e-07 -5.7482185e-07 -211.79864 0 68244 -211.79864 -211.79864 8.8706975e-09 -1.3965685e-08 2.180382e-08 1.8773958e-08 -211.79864 0 Loop time of 22.8399 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 = -211.796686544 -211.798642123 -211.798642123 Force two-norm initial, final = 0.562217 1.10339e-10 Force max component initial, final = 0.51516 6.84219e-11 Final line search alpha, max atom move = 1 6.84219e-11 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.899 | 20.899 | 20.899 | 0.0 | 91.50 Neigh | 0.60016 | 0.60016 | 0.60016 | 0.0 | 2.63 Comm | 0.27697 | 0.27697 | 0.27697 | 0.0 | 1.21 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.10 Other | | 1.042 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 68244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68244 -211.74442 -211.74442 22.02924 -57.174104 -9.5185954 132.78042 -211.74442 0 68300 -211.74569 -211.74569 -4.9870948 -16.392868 3.0649805 -1.6333968 -211.74569 0 68400 -211.74574 -211.74574 -0.88340212 -0.24011217 -1.0966322 -1.313462 -211.74574 0 68500 -211.74574 -211.74574 0.58356125 0.11905604 0.0047399132 1.6268878 -211.74574 0 68600 -211.74575 -211.74575 -0.4043643 0.19845089 -0.48580692 -0.92573686 -211.74575 0 68700 -211.74575 -211.74575 0.0031308981 0.0055663121 -0.018332289 0.022158672 -211.74575 0 68800 -211.74575 -211.74575 -0.016593953 -0.013820711 -0.017391428 -0.018569721 -211.74575 0 68900 -211.74575 -211.74575 0.013221142 0.0065752108 0.010894379 0.022193836 -211.74575 0 69000 -211.74575 -211.74575 -0.001954005 -0.0024834248 0.0042050867 -0.0075836768 -211.74575 0 69014 -211.74575 -211.74575 -0.0033657195 -0.0035087723 -0.0036035366 -0.0029848496 -211.74575 0 Loop time of 23.9415 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.744424366 -211.745745271 -211.745745271 Force two-norm initial, final = 0.463139 1.84485e-05 Force max component initial, final = 0.416699 1.13103e-05 Final line search alpha, max atom move = 1 1.13103e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.55 | 21.55 | 21.55 | 0.0 | 90.01 Neigh | 0.7822 | 0.7822 | 0.7822 | 0.0 | 3.27 Comm | 0.4256 | 0.4256 | 0.4256 | 0.0 | 1.78 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.01 Other | | 1.182 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 69014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69014 -211.70401 -211.70401 19.574348 -42.408245 -6.6510606 107.78235 -211.70401 0 69100 -211.70481 -211.70481 -0.067380783 -0.30376185 0.38066416 -0.27904466 -211.70481 0 69200 -211.70482 -211.70482 0.3000015 1.0288638 0.15617235 -0.28503167 -211.70482 0 69300 -211.70482 -211.70482 0.04725249 -0.076756772 -0.21247895 0.4309932 -211.70482 0 69400 -211.70482 -211.70482 -0.013140734 0.011693182 -0.051441261 0.00032587878 -211.70482 0 69500 -211.70482 -211.70482 -0.018706122 -0.028702907 -0.06163913 0.03422367 -211.70482 0 69600 -211.70482 -211.70482 -0.00046000562 0.0023967953 -0.0013525525 -0.0024242596 -211.70482 0 69700 -211.70482 -211.70482 -0.0069425513 0.010217833 -0.0093838903 -0.021661596 -211.70482 0 69800 -211.70482 -211.70482 7.7919746e-07 -1.5203165e-05 1.74738e-05 6.6956552e-08 -211.70482 0 69900 -211.70482 -211.70482 4.5129466e-08 9.9117782e-08 8.6486809e-08 -5.0216194e-08 -211.70482 0 69932 -211.70482 -211.70482 3.314048e-09 3.3908354e-09 3.4352589e-10 6.2077828e-09 -211.70482 0 Loop time of 28.3685 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.704011407 -211.704820886 -211.704820886 Force two-norm initial, final = 0.370531 9.93301e-11 Force max component initial, final = 0.338316 1.94841e-11 Final line search alpha, max atom move = 1 1.94841e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.305 | 26.305 | 26.305 | 0.0 | 92.73 Neigh | 0.46162 | 0.46162 | 0.46162 | 0.0 | 1.63 Comm | 0.33826 | 0.33826 | 0.33826 | 0.0 | 1.19 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.01 Other | | 1.261 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 69932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69932 -211.67631 -211.67631 15.089845 -28.717118 -1.8765088 75.863162 -211.67631 0 70000 -211.67669 -211.67669 0.03505454 0.22423383 0.73993297 -0.85900318 -211.67669 0 70100 -211.6767 -211.6767 -0.27386334 -1.4471297 -1.2739664 1.8995061 -211.6767 0 70200 -211.6767 -211.6767 0.0007458116 0.011761546 0.010235777 -0.019759888 -211.6767 0 70300 -211.6767 -211.6767 -2.0354008e-06 -7.5454683e-05 -7.6135041e-05 0.00014548352 -211.6767 0 70373 -211.6767 -211.6767 -1.2333037e-08 2.6362196e-09 1.5515505e-08 -5.5150837e-08 -211.6767 0 Loop time of 13.7884 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.676309153 -211.676701412 -211.676701412 Force two-norm initial, final = 0.259104 4.81126e-09 Force max component initial, final = 0.238166 1.16343e-09 Final line search alpha, max atom move = 0.5 5.81714e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.487 | 12.487 | 12.487 | 0.0 | 90.56 Neigh | 0.42697 | 0.42697 | 0.42697 | 0.0 | 3.10 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 1.20 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.01 Other | | 0.7076 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 70373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70373 -211.66165 -211.66165 6.9673269 -17.831797 -1.6926175 40.426396 -211.66165 0 70400 -211.66175 -211.66175 -0.15343488 -1.1361652 0.18022193 0.49563863 -211.66175 0 70500 -211.66176 -211.66176 0.11431432 0.09799082 0.17578127 0.069170868 -211.66176 0 70600 -211.66176 -211.66176 -0.013627438 0.043742776 -0.020094166 -0.064530925 -211.66176 0 70700 -211.66176 -211.66176 -0.12382665 -0.17530756 -0.14515137 -0.051021018 -211.66176 0 70800 -211.66176 -211.66176 -0.0010093062 0.0036434171 0.0030060551 -0.0096773907 -211.66176 0 70900 -211.66176 -211.66176 -6.1882431e-07 -1.3030187e-05 5.6136995e-06 5.5600145e-06 -211.66176 0 71000 -211.66176 -211.66176 -1.9811718e-08 -2.533928e-07 -2.2189176e-07 4.1584941e-07 -211.66176 0 71100 -211.66176 -211.66176 5.8070245e-11 2.2038906e-09 -4.3791242e-10 -1.5917674e-09 -211.66176 0 71171 -211.66176 -211.66176 -9.4597092e-10 -1.4678641e-09 5.0781664e-10 -1.8778653e-09 -211.66176 0 Loop time of 24.289 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 = -211.661646494 -211.661761269 -211.661761269 Force two-norm initial, final = 0.141139 7.76089e-12 Force max component initial, final = 0.12693 5.89592e-12 Final line search alpha, max atom move = 1 5.89592e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.561 | 22.561 | 22.561 | 0.0 | 92.89 Neigh | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.61 Comm | 0.3131 | 0.3131 | 0.3131 | 0.0 | 1.29 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.09 Other | | 1.245 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 71171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71171 -211.66023 -211.66023 1.0994583 -2.1050612 1.2817295 4.1217066 -211.66023 0 71200 -211.66024 -211.66024 0.36299808 1.4054778 0.39353458 -0.71001814 -211.66024 0 71300 -211.66024 -211.66024 0.0031951071 -0.0051638881 -0.02619444 0.040943649 -211.66024 0 71400 -211.66024 -211.66024 -0.0068237281 -0.016814048 -0.040073297 0.036416161 -211.66024 0 71500 -211.66024 -211.66024 0.0015662104 0.0010889607 0.0025202604 0.0010894101 -211.66024 0 71560 -211.66024 -211.66024 1.6969137e-05 -0.00020488777 8.5631656e-05 0.00017016353 -211.66024 0 Loop time of 11.8632 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 = -211.660227561 -211.66023809 -211.66023809 Force two-norm initial, final = 0.0166695 9.12625e-07 Force max component initial, final = 0.012942 6.43352e-07 Final line search alpha, max atom move = 1 6.43352e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 93.11 Neigh | 0.088838 | 0.088838 | 0.088838 | 0.0 | 0.75 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 0.95 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.01 Other | | 0.6141 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 71560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71560 -211.6721 -211.6721 -6.6787684 10.881391 1.8016731 -32.71937 -211.6721 0 71600 -211.67217 -211.67217 0.21191411 -0.69315108 2.1864408 -0.85754738 -211.67217 0 71700 -211.67217 -211.67217 -0.40186491 -0.74024872 -0.2943983 -0.17094772 -211.67217 0 71800 -211.67217 -211.67217 -0.19776419 0.046819081 -0.47887688 -0.16123478 -211.67217 0 71900 -211.67217 -211.67217 -0.10396143 -0.15092179 -0.063495838 -0.097466657 -211.67217 0 72000 -211.67217 -211.67217 -0.0020528013 -0.020917256 0.018455742 -0.0036968903 -211.67217 0 72100 -211.67217 -211.67217 -0.00016296075 -0.0001522215 -0.00084384362 0.00050718286 -211.67217 0 72200 -211.67217 -211.67217 -4.0985928e-05 -8.4689256e-05 -2.725984e-06 -3.5542545e-05 -211.67217 0 72300 -211.67217 -211.67217 -1.2303612e-05 -1.1571487e-05 -1.2442312e-05 -1.2897035e-05 -211.67217 0 72400 -211.67217 -211.67217 -2.235321e-06 -3.3431219e-05 -2.4728315e-05 5.1453571e-05 -211.67217 0 72500 -211.67217 -211.67217 6.2100983e-06 2.7956707e-06 -4.7292445e-07 1.6307549e-05 -211.67217 0 72600 -211.67217 -211.67217 5.3970892e-06 1.1767922e-05 7.1977436e-06 -2.7743981e-06 -211.67217 0 72700 -211.67217 -211.67217 -1.7540029e-10 -2.3362978e-08 -2.7816253e-08 5.0653031e-08 -211.67217 0 72800 -211.67217 -211.67217 6.5616292e-09 9.7332277e-09 6.1402557e-09 3.811404e-09 -211.67217 0 72900 -211.67217 -211.67217 6.0108888e-11 -2.5084738e-09 4.2124551e-09 -1.5236547e-09 -211.67217 0 72987 -211.67217 -211.67217 -1.2812161e-10 -1.8891158e-11 -1.5921209e-10 -2.0626159e-10 -211.67217 0 Loop time of 43.6987 on 1 procs for 1427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.672096225 -211.67217291 -211.67217291 Force two-norm initial, final = 0.110333 1.07726e-12 Force max component initial, final = 0.102739 6.47672e-13 Final line search alpha, max atom move = 1 6.47672e-13 Iterations, force evaluations = 1427 2853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.015 | 41.015 | 41.015 | 0.0 | 93.86 Neigh | 0.25121 | 0.25121 | 0.25121 | 0.0 | 0.57 Comm | 0.48115 | 0.48115 | 0.48115 | 0.0 | 1.10 Output | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.00 Modify | 0.023612 | 0.023612 | 0.023612 | 0.0 | 0.05 Other | | 1.927 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 72987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72987 -211.697 -211.697 -11.482655 26.40471 4.5673714 -65.420047 -211.697 0 73000 -211.69725 -211.69725 0.37266771 1.0117815 -0.85468112 0.96090271 -211.69725 0 73100 -211.6973 -211.6973 -2.5045529 -2.6810034 -1.9257818 -2.9068734 -211.6973 0 73200 -211.6973 -211.6973 -0.41221161 -0.13518399 -0.34034762 -0.76110323 -211.6973 0 73300 -211.69731 -211.69731 0.21472006 -0.15258841 -0.13599282 0.93274142 -211.69731 0 73400 -211.69731 -211.69731 0.00027678211 -0.0024710685 -0.03033679 0.033638205 -211.69731 0 73500 -211.69731 -211.69731 0.0028664748 -0.011863559 0.041328213 -0.020865229 -211.69731 0 73600 -211.69731 -211.69731 -0.0031778645 -0.0029345238 -0.0035418338 -0.0030572358 -211.69731 0 73700 -211.69731 -211.69731 -2.870268e-05 0.00051466086 0.00060469385 -0.0012054628 -211.69731 0 73705 -211.69731 -211.69731 -2.2596224e-05 -2.3024463e-05 -2.1206848e-05 -2.3557362e-05 -211.69731 0 Loop time of 22.2578 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.697003603 -211.697307757 -211.697307757 Force two-norm initial, final = 0.225771 3.77226e-07 Force max component initial, final = 0.205408 8.3071e-08 Final line search alpha, max atom move = 0.5 4.15355e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.58 | 20.58 | 20.58 | 0.0 | 92.46 Neigh | 0.39152 | 0.39152 | 0.39152 | 0.0 | 1.76 Comm | 0.41149 | 0.41149 | 0.41149 | 0.0 | 1.85 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.01 Other | | 0.8731 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 73705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73705 -211.73463 -211.73463 -14.9026 40.628473 6.6320678 -91.96834 -211.73463 0 73800 -211.73528 -211.73528 0.4626476 1.554465 -0.37604154 0.20951933 -211.73528 0 73900 -211.73529 -211.73529 1.162201 1.2476685 0.87609932 1.3628351 -211.73529 0 74000 -211.73529 -211.73529 0.41205106 0.18230175 0.18323602 0.87061542 -211.73529 0 74100 -211.7353 -211.7353 0.21456545 -0.0032122093 -0.055690561 0.70259911 -211.7353 0 74200 -211.7353 -211.7353 0.034536699 -0.063983263 -0.067688982 0.23528234 -211.7353 0 74300 -211.7353 -211.7353 0.11475973 0.17701188 0.048617427 0.11864989 -211.7353 0 74400 -211.7353 -211.7353 0.089289939 0.11491174 0.060931123 0.092026952 -211.7353 0 74494 -211.7353 -211.7353 -0.00613027 -0.0028648608 0.0023171639 -0.017843113 -211.7353 0 Loop time of 24.3102 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 = -211.734629304 -211.7352961 -211.7352961 Force two-norm initial, final = 0.322183 6.02378e-05 Force max component initial, final = 0.288735 5.60226e-05 Final line search alpha, max atom move = 1 5.60226e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.543 | 22.543 | 22.543 | 0.0 | 92.73 Neigh | 0.33299 | 0.33299 | 0.33299 | 0.0 | 1.37 Comm | 0.45837 | 0.45837 | 0.45837 | 0.0 | 1.89 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.01 Other | | 0.9741 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 74494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74494 -211.7842 -211.7842 -20.50802 50.643537 9.5600617 -121.72766 -211.7842 0 74500 -211.78497 -211.78497 -14.713674 -24.579152 -19.826707 0.26483747 -211.78497 0 74600 -211.78535 -211.78535 -0.38450769 -0.30876188 -0.38048582 -0.46427535 -211.78535 0 74700 -211.78536 -211.78536 -0.060766127 0.077987033 -0.41717563 0.15689022 -211.78536 0 74800 -211.78536 -211.78536 -0.10618062 0.035903508 0.14476717 -0.49921253 -211.78536 0 74900 -211.78536 -211.78536 0.0035452527 0.012087413 0.014340487 -0.015792143 -211.78536 0 75000 -211.78536 -211.78536 -0.0060133418 -0.0080211164 -0.0089113113 -0.0011075976 -211.78536 0 75100 -211.78536 -211.78536 -0.00067223103 -0.0005306781 0.00025493226 -0.0017409472 -211.78536 0 75200 -211.78536 -211.78536 0.0045601175 0.0043164226 0.0041160344 0.0052478954 -211.78536 0 75300 -211.78536 -211.78536 1.58089e-05 6.911953e-06 2.4707561e-05 1.5807185e-05 -211.78536 0 75316 -211.78536 -211.78536 -7.7761195e-09 -1.0440801e-07 4.3353319e-07 -3.5245353e-07 -211.78536 0 Loop time of 25.5555 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.784202839 -211.785358767 -211.785358767 Force two-norm initial, final = 0.422549 2.16667e-09 Force max component initial, final = 0.382109 1.36071e-09 Final line search alpha, max atom move = 1 1.36071e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.467 | 23.467 | 23.467 | 0.0 | 91.83 Neigh | 0.55246 | 0.55246 | 0.55246 | 0.0 | 2.16 Comm | 0.40916 | 0.40916 | 0.40916 | 0.0 | 1.60 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 1.125 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 75316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75316 -211.84483 -211.84483 -28.32874 55.878831 11.930563 -152.79561 -211.84483 0 75400 -211.84654 -211.84654 -0.79185862 0.23718731 -1.8373439 -0.77541927 -211.84654 0 75500 -211.84657 -211.84657 0.57746453 0.10660852 0.79244457 0.8333405 -211.84657 0 75600 -211.84657 -211.84657 -0.22801924 0.22848596 -0.17772485 -0.73481884 -211.84657 0 75700 -211.84658 -211.84658 -0.033679515 0.041031562 -0.027659439 -0.11441067 -211.84658 0 75800 -211.84658 -211.84658 0.003401891 -0.038054817 0.065021388 -0.016760897 -211.84658 0 75900 -211.84658 -211.84658 0.031143002 0.033621829 0.036406403 0.023400775 -211.84658 0 76000 -211.84658 -211.84658 -0.010349262 -0.039298669 0.00059169499 0.0076591887 -211.84658 0 76100 -211.84658 -211.84658 0.001029783 -0.00035546867 0.002970197 0.00047462072 -211.84658 0 76153 -211.84658 -211.84658 7.0343931e-05 0.00017408956 7.5589551e-05 -3.8647322e-05 -211.84658 0 Loop time of 26.0616 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 = -211.844826491 -211.846576776 -211.846576776 Force two-norm initial, final = 0.521098 1.20498e-06 Force max component initial, final = 0.479547 5.46149e-07 Final line search alpha, max atom move = 1 5.46149e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.961 | 23.961 | 23.961 | 0.0 | 91.94 Neigh | 0.56407 | 0.56407 | 0.56407 | 0.0 | 2.16 Comm | 0.41999 | 0.41999 | 0.41999 | 0.0 | 1.61 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.08 Modify | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.01 Other | | 1.094 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 76153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76153 -211.91522 -211.91522 -31.164511 64.387594 14.53381 -172.41494 -211.91522 0 76200 -211.91743 -211.91743 -1.3610987 -1.9160316 -1.5211578 -0.64610677 -211.91743 0 76300 -211.91755 -211.91755 -3.0492648 -2.1597091 -2.7310669 -4.2570184 -211.91755 0 76400 -211.91755 -211.91755 -0.061804085 -0.17264532 -0.37202939 0.35926245 -211.91755 0 76500 -211.91755 -211.91755 0.022346284 0.23260001 -0.061698462 -0.10386269 -211.91755 0 76600 -211.91755 -211.91755 -0.0075161382 0.034521196 0.0044987364 -0.061568347 -211.91755 0 76700 -211.91755 -211.91755 0.00058838577 0.0063458205 -0.0030017507 -0.0015789125 -211.91755 0 76800 -211.91755 -211.91755 0.00025288748 0.0003329528 0.00024866381 0.00017704583 -211.91755 0 76900 -211.91755 -211.91755 -8.3326079e-06 -7.3604532e-05 -8.4662243e-05 0.00013326895 -211.91755 0 77000 -211.91755 -211.91755 -1.4670714e-06 -1.5567713e-07 -1.6382091e-06 -2.6073279e-06 -211.91755 0 77100 -211.91755 -211.91755 -2.8272598e-08 -3.0341747e-08 -4.9223475e-09 -4.95537e-08 -211.91755 0 77200 -211.91755 -211.91755 5.0648132e-09 3.3659405e-09 6.2719181e-09 5.5565811e-09 -211.91755 0 77300 -211.91755 -211.91755 1.0344088e-09 1.3903504e-09 9.5447918e-10 7.5839672e-10 -211.91755 0 77344 -211.91755 -211.91755 -1.9370598e-09 -5.8112963e-09 1.294649e-09 -1.294532e-09 -211.91755 0 Loop time of 36.8805 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.915215208 -211.917554557 -211.917554557 Force two-norm initial, final = 0.589917 1.91964e-11 Force max component initial, final = 0.540994 1.82254e-11 Final line search alpha, max atom move = 1 1.82254e-11 Iterations, force evaluations = 1191 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.856 | 33.856 | 33.856 | 0.0 | 91.80 Neigh | 0.9771 | 0.9771 | 0.9771 | 0.0 | 2.65 Comm | 0.56354 | 0.56354 | 0.56354 | 0.0 | 1.53 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.002538 | 0.002538 | 0.002538 | 0.0 | 0.01 Other | | 1.481 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 77344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77344 -211.99344 -211.99344 -34.180756 67.212563 20.348548 -190.10338 -211.99344 0 77400 -211.99608 -211.99608 6.5665819 10.234293 3.5783884 5.887064 -211.99608 0 77500 -211.99627 -211.99627 1.2427009 0.0015899959 2.7458952 0.9806176 -211.99627 0 77600 -211.99629 -211.99629 0.77372969 -0.068412879 1.4184907 0.97111123 -211.99629 0 77700 -211.9963 -211.9963 0.84699018 0.73585205 1.3128707 0.49224781 -211.9963 0 77800 -211.99631 -211.99631 1.2112676 0.33486297 2.5243116 0.77462824 -211.99631 0 77900 -211.99631 -211.99631 0.0036820572 -0.41247354 -0.1677637 0.59128341 -211.99631 0 78000 -211.99631 -211.99631 -0.10067281 -0.23582472 -0.31829876 0.25210505 -211.99631 0 78100 -211.99631 -211.99631 0.01247526 0.060440259 0.0036440181 -0.026658496 -211.99631 0 78200 -211.99631 -211.99631 0.026676591 0.036552461 0.0076020878 0.035875224 -211.99631 0 78300 -211.99631 -211.99631 -0.0012003834 -0.0020813775 -0.00094213614 -0.00057763651 -211.99631 0 78400 -211.99631 -211.99631 -1.0048787e-05 5.2595317e-05 -1.225999e-05 -7.0481689e-05 -211.99631 0 78500 -211.99631 -211.99631 1.7745433e-06 7.1989447e-06 5.5183877e-05 -5.7059191e-05 -211.99631 0 78600 -211.99631 -211.99631 2.559797e-06 5.6585319e-06 2.1455845e-06 -1.2472537e-07 -211.99631 0 78700 -211.99631 -211.99631 -1.3848823e-08 7.854091e-08 -1.2095126e-08 -1.0799225e-07 -211.99631 0 78800 -211.99631 -211.99631 -8.0231384e-09 -1.9549624e-08 -3.4217749e-09 -1.0980164e-09 -211.99631 0 78900 -211.99631 -211.99631 -4.9807835e-09 1.6826798e-09 -7.161756e-09 -9.4632742e-09 -211.99631 0 79000 -211.99631 -211.99631 -3.9935697e-10 5.351602e-10 2.2366414e-10 -1.9568953e-09 -211.99631 0 79050 -211.99631 -211.99631 -4.1972823e-10 -5.3478282e-10 8.9724117e-10 -1.621643e-09 -211.99631 0 Loop time of 52.403 on 1 procs for 1706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.993437315 -211.996307202 -211.996307202 Force two-norm initial, final = 0.647484 7.22107e-12 Force max component initial, final = 0.596338 5.08796e-12 Final line search alpha, max atom move = 1 5.08796e-12 Iterations, force evaluations = 1706 3411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.537 | 48.537 | 48.537 | 0.0 | 92.62 Neigh | 0.66109 | 0.66109 | 0.66109 | 0.0 | 1.26 Comm | 0.97392 | 0.97392 | 0.97392 | 0.0 | 1.86 Output | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.00 Modify | 0.024056 | 0.024056 | 0.024056 | 0.0 | 0.05 Other | | 2.206 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 79050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79050 -212.07701 -212.07701 -33.679921 66.905518 27.329303 -195.27458 -212.07701 0 79100 -212.07995 -212.07995 -2.8562831 6.1811206 -0.8658858 -13.884084 -212.07995 0 79200 -212.08019 -212.08019 2.8694775 -2.481809 0.15500162 10.93524 -212.08019 0 79300 -212.08026 -212.08026 0.46606719 -0.084651413 0.19260208 1.2902509 -212.08026 0 79400 -212.08027 -212.08027 -0.018422719 -0.15311192 -0.27583305 0.37367682 -212.08027 0 79500 -212.08027 -212.08027 0.026832893 0.070361226 -0.023517324 0.033654776 -212.08027 0 79600 -212.08027 -212.08027 0.021231653 0.045911699 0.034382509 -0.016599248 -212.08027 0 79700 -212.08027 -212.08027 0.022673893 0.033206173 0.047492954 -0.012677448 -212.08027 0 79800 -212.08027 -212.08027 0.018253785 0.0095714987 0.020885618 0.02430424 -212.08027 0 79900 -212.08027 -212.08027 0.017883318 0.020550617 0.014079861 0.019019475 -212.08027 0 80000 -212.08027 -212.08027 0.00096043622 0.0017877546 0.0046329318 -0.0035393778 -212.08027 0 80022 -212.08027 -212.08027 0.0010634766 0.0055967732 -0.0040678778 0.0016615343 -212.08027 0 Loop time of 32.0262 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.077013631 -212.080266753 -212.080266753 Force two-norm initial, final = 0.665766 2.27464e-05 Force max component initial, final = 0.61239 1.75421e-05 Final line search alpha, max atom move = 1 1.75421e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.695 | 27.695 | 27.695 | 0.0 | 86.48 Neigh | 2.146 | 2.146 | 2.146 | 0.0 | 6.70 Comm | 0.7239 | 0.7239 | 0.7239 | 0.0 | 2.26 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0021307 | 0.0021307 | 0.0021307 | 0.0 | 0.01 Other | | 1.459 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 280 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80022 -212.16284 -212.16284 -33.752813 60.586106 34.513854 -196.3584 -212.16284 0 80100 -212.16607 -212.16607 4.8478848 4.0695317 7.7807777 2.6933448 -212.16607 0 80200 -212.16623 -212.16623 0.43019383 -0.57698813 1.5395341 0.32803554 -212.16623 0 80300 -212.16625 -212.16625 -0.3082591 -0.073653129 -0.45504798 -0.39607619 -212.16625 0 80400 -212.16625 -212.16625 0.58128923 0.16356014 1.3477744 0.23253312 -212.16625 0 80500 -212.16625 -212.16625 0.12380465 0.26650069 -0.039896815 0.14481008 -212.16625 0 80600 -212.16625 -212.16625 0.017277673 0.014348603 0.020720501 0.016763916 -212.16625 0 80700 -212.16625 -212.16625 0.012121849 0.0028112306 0.023493033 0.010061283 -212.16625 0 80800 -212.16625 -212.16625 0.00059293479 0.0004614518 0.00066441088 0.0006529417 -212.16625 0 80900 -212.16625 -212.16625 6.1532098e-05 6.1016118e-05 5.5876946e-05 6.770323e-05 -212.16625 0 81000 -212.16625 -212.16625 -2.9123807e-07 -4.5747069e-06 -4.0229781e-06 7.7239707e-06 -212.16625 0 81100 -212.16625 -212.16625 -5.1967599e-09 2.2230017e-07 -1.8224058e-07 -5.5649872e-08 -212.16625 0 81200 -212.16625 -212.16625 7.5151254e-10 -7.3774809e-10 7.3744564e-10 2.2548401e-09 -212.16625 0 81266 -212.16625 -212.16625 2.0126286e-10 -2.3168868e-09 -1.3780359e-09 4.2987113e-09 -212.16625 0 Loop time of 39.2756 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.162844139 -212.166252596 -212.166252596 Force two-norm initial, final = 0.666524 1.63893e-11 Force max component initial, final = 0.615613 1.34806e-11 Final line search alpha, max atom move = 1 1.34806e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.289 | 35.289 | 35.289 | 0.0 | 89.85 Neigh | 1.6223 | 1.6223 | 1.6223 | 0.0 | 4.13 Comm | 0.66849 | 0.66849 | 0.66849 | 0.0 | 1.70 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.0026851 | 0.0026851 | 0.0026851 | 0.0 | 0.01 Other | | 1.693 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 81266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81266 -212.24723 -212.24723 -31.909899 49.447314 43.044414 -188.22142 -212.24723 0 81300 -212.25015 -212.25015 -17.072317 -11.290999 -24.982167 -14.943784 -212.25015 0 81400 -212.25048 -212.25048 -1.0861624 -1.0923325 -1.2287887 -0.93736611 -212.25048 0 81500 -212.25048 -212.25048 -0.034068767 0.60165403 -0.19090217 -0.51295816 -212.25048 0 81600 -212.25048 -212.25048 0.01195913 -0.039857961 0.1043909 -0.028655548 -212.25048 0 81700 -212.25048 -212.25048 0.0038234469 0.0079658112 -0.00027305662 0.0037775861 -212.25048 0 81800 -212.25048 -212.25048 -0.0028095354 -0.0031904306 -0.0069542738 0.0017160981 -212.25048 0 81900 -212.25048 -212.25048 4.6952694e-06 -5.5629907e-05 0.00026376552 -0.0001940498 -212.25048 0 82000 -212.25048 -212.25048 -3.0251652e-05 -0.00044868644 0.00053499827 -0.00017706679 -212.25048 0 82100 -212.25048 -212.25048 -1.0427832e-07 -1.4357415e-07 -6.4824592e-09 -1.6277835e-07 -212.25048 0 Loop time of 26.4166 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 = -212.247234267 -212.250483104 -212.250483104 Force two-norm initial, final = 0.637861 7.57459e-10 Force max component initial, final = 0.589938 5.10336e-10 Final line search alpha, max atom move = 1 5.10336e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.805 | 23.805 | 23.805 | 0.0 | 90.11 Neigh | 1.1246 | 1.1246 | 1.1246 | 0.0 | 4.26 Comm | 0.3128 | 0.3128 | 0.3128 | 0.0 | 1.18 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.042596 | 0.042596 | 0.042596 | 0.0 | 0.16 Other | | 1.131 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 82100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82100 -212.32603 -212.32603 -29.609544 32.711631 51.33357 -172.87383 -212.32603 0 82200 -212.32882 -212.32882 3.7117589 7.0687126 0.28129786 3.7852664 -212.32882 0 82300 -212.32885 -212.32885 0.022553491 -1.4181993 0.97348076 0.512379 -212.32885 0 82400 -212.32886 -212.32886 0.20925009 -0.21577214 -0.00985117 0.85337358 -212.32886 0 82500 -212.32886 -212.32886 -0.014024346 0.0076577992 -0.061706267 0.01197543 -212.32886 0 82600 -212.32886 -212.32886 0.011565651 -0.076621017 0.065631136 0.045686834 -212.32886 0 82700 -212.32886 -212.32886 0.0034379332 0.00099245302 0.0015990063 0.0077223403 -212.32886 0 82800 -212.32886 -212.32886 -0.0054036766 -0.0045790384 -0.0034574352 -0.0081745562 -212.32886 0 82900 -212.32886 -212.32886 3.8248919e-07 -1.7478484e-06 1.9133589e-06 9.8195709e-07 -212.32886 0 82916 -212.32886 -212.32886 1.2186949e-07 1.0674561e-06 1.4378997e-06 -2.1397473e-06 -212.32886 0 Loop time of 25.7489 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.32602501 -212.328857253 -212.328857253 Force two-norm initial, final = 0.586583 1.26218e-08 Force max component initial, final = 0.541693 6.70672e-09 Final line search alpha, max atom move = 0.5 3.35336e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.965 | 22.965 | 22.965 | 0.0 | 89.19 Neigh | 1.2422 | 1.2422 | 1.2422 | 0.0 | 4.82 Comm | 0.43806 | 0.43806 | 0.43806 | 0.0 | 1.70 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.01 Other | | 1.102 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 82916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82916 -212.39496 -212.39496 -24.47513 12.110235 63.77298 -149.3086 -212.39496 0 83000 -212.39697 -212.39697 -9.1650604 -9.854282 -16.402605 -1.2382943 -212.39697 0 83100 -212.39713 -212.39713 0.31386252 -0.90036101 -0.40197967 2.2439283 -212.39713 0 83200 -212.39714 -212.39714 0.0043385243 -0.19340853 0.16237746 0.044046642 -212.39714 0 83300 -212.39714 -212.39714 0.0018086601 0.0060399177 -0.00034094065 -0.00027299692 -212.39714 0 83400 -212.39714 -212.39714 -0.0048874611 -0.013720589 -0.006273273 0.005331479 -212.39714 0 83500 -212.39714 -212.39714 0.00050567721 0.002283544 -0.00189369 0.0011271776 -212.39714 0 83600 -212.39714 -212.39714 0.024172533 0.023331811 0.03059 0.018595789 -212.39714 0 83700 -212.39714 -212.39714 -4.9916194e-05 -9.2364811e-05 -7.0891724e-06 -5.0294598e-05 -212.39714 0 83800 -212.39714 -212.39714 2.6049832e-08 -1.2606734e-07 2.2766693e-08 1.8145015e-07 -212.39714 0 83900 -212.39714 -212.39714 -2.0840273e-09 -3.1595741e-09 8.033832e-09 -1.112634e-08 -212.39714 0 84000 -212.39714 -212.39714 -3.4754509e-09 -3.8431332e-09 -4.8416286e-09 -1.741591e-09 -212.39714 0 84100 -212.39714 -212.39714 -2.3347974e-09 1.9948452e-09 6.7157179e-09 -1.5714955e-08 -212.39714 0 84200 -212.39714 -212.39714 -1.1460759e-09 -2.3825418e-09 2.7451438e-10 -1.3302002e-09 -212.39714 0 84222 -212.39714 -212.39714 1.0428535e-10 4.513159e-10 -2.5569726e-10 1.1723742e-10 -212.39714 0 Loop time of 41.2689 on 1 procs for 1306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394961164 -212.397142729 -212.397142729 Force two-norm initial, final = 0.520534 1.76165e-12 Force max component initial, final = 0.467748 1.41348e-12 Final line search alpha, max atom move = 1 1.41348e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.322 | 37.322 | 37.322 | 0.0 | 90.44 Neigh | 1.5731 | 1.5731 | 1.5731 | 0.0 | 3.81 Comm | 0.64556 | 0.64556 | 0.64556 | 0.0 | 1.56 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.0028434 | 0.0028434 | 0.0028434 | 0.0 | 0.01 Other | | 1.725 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 84222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84222 -212.4505 -212.4505 -15.818245 -8.4384084 73.256387 -112.27271 -212.4505 0 84300 -212.45178 -212.45178 7.9501184 11.252586 11.194277 1.4034923 -212.45178 0 84400 -212.45184 -212.45184 0.34634457 1.3873433 -0.83521876 0.48690916 -212.45184 0 84500 -212.45185 -212.45185 0.37155792 1.7740725 -0.87694344 0.21754475 -212.45185 0 84600 -212.45185 -212.45185 0.51704401 1.1277751 -0.32833156 0.75168848 -212.45185 0 84700 -212.45186 -212.45186 0.0077937902 -0.013694969 0.085411617 -0.048335278 -212.45186 0 84800 -212.45186 -212.45186 0.0016176309 0.00024501445 -0.00059317081 0.0052010491 -212.45186 0 84900 -212.45186 -212.45186 -4.8893159e-05 0.00015681598 2.1646802e-05 -0.00032514225 -212.45186 0 84947 -212.45186 -212.45186 6.6808317e-06 1.0817201e-05 1.0603191e-05 -1.3778964e-06 -212.45186 0 Loop time of 23.148 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.450497301 -212.451855188 -212.451855188 Force two-norm initial, final = 0.428849 1.33865e-07 Force max component initial, final = 0.351655 3.38782e-08 Final line search alpha, max atom move = 0.5 1.69391e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.126 | 20.126 | 20.126 | 0.0 | 86.95 Neigh | 1.308 | 1.308 | 1.308 | 0.0 | 5.65 Comm | 0.55452 | 0.55452 | 0.55452 | 0.0 | 2.40 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.021957 | 0.021957 | 0.021957 | 0.0 | 0.09 Other | | 1.137 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 84947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84947 -212.48981 -212.48981 -15.074835 -36.358816 77.320132 -86.18582 -212.48981 0 85000 -212.49053 -212.49053 -3.0772304 -1.3598233 -5.0380838 -2.833784 -212.49053 0 85100 -212.49056 -212.49056 0.27671484 0.13942413 -0.35745351 1.0481739 -212.49056 0 85200 -212.49056 -212.49056 0.016805781 0.10051651 -0.11255536 0.062456187 -212.49056 0 85300 -212.49056 -212.49056 0.016444586 0.16824587 -0.023912681 -0.094999434 -212.49056 0 85400 -212.49056 -212.49056 -0.00079919872 0.0079128787 0.0076197845 -0.017930259 -212.49056 0 85500 -212.49056 -212.49056 1.8757536e-05 4.7668451e-06 5.5295983e-05 -3.7902213e-06 -212.49056 0 85600 -212.49056 -212.49056 7.6372249e-07 -8.1131559e-06 -5.8873461e-07 1.0993058e-05 -212.49056 0 85700 -212.49056 -212.49056 1.3721267e-10 2.0697794e-09 -1.9361545e-09 2.7801312e-10 -212.49056 0 85776 -212.49056 -212.49056 3.0159327e-09 3.033053e-09 2.7364165e-09 3.2783286e-09 -212.49056 0 Loop time of 25.6764 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 = -212.489810231 -212.490564603 -212.490564603 Force two-norm initial, final = 0.384683 2.74627e-11 Force max component initial, final = 0.269918 1.02688e-11 Final line search alpha, max atom move = 1 1.02688e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.757 | 23.757 | 23.757 | 0.0 | 92.52 Neigh | 0.41964 | 0.41964 | 0.41964 | 0.0 | 1.63 Comm | 0.36749 | 0.36749 | 0.36749 | 0.0 | 1.43 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.09 Other | | 1.11 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 85776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85776 -212.51213 -212.51213 -3.8006999 -51.770991 83.407274 -43.038382 -212.51213 0 85800 -212.51238 -212.51238 0.64412336 0.75781534 0.95380924 0.22074551 -212.51238 0 85900 -212.5124 -212.5124 -0.4488152 0.20189735 -1.3630278 -0.18531511 -212.5124 0 86000 -212.5124 -212.5124 -0.10228447 -0.17046236 0.20955534 -0.34594639 -212.5124 0 86100 -212.5124 -212.5124 -0.027612148 -0.18372618 -0.17465173 0.27554146 -212.5124 0 86200 -212.5124 -212.5124 0.0085199376 0.013206905 0.00071661297 0.011636295 -212.5124 0 86300 -212.5124 -212.5124 0.0014805293 -0.0024036765 0.0048896354 0.0019556288 -212.5124 0 86400 -212.5124 -212.5124 8.4794543e-05 -4.7955618e-05 -0.00028997703 0.00059231628 -212.5124 0 86500 -212.5124 -212.5124 3.8168696e-06 0.0001230253 7.5448932e-05 -0.00018702362 -212.5124 0 86505 -212.5124 -212.5124 5.3554726e-07 2.1543454e-06 -1.2375949e-06 6.8989126e-07 -212.5124 0 Loop time of 22.2783 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.512128844 -212.512403147 -212.512403147 Force two-norm initial, final = 0.337318 2.94536e-07 Force max component initial, final = 0.261191 7.92633e-08 Final line search alpha, max atom move = 0.5 3.96316e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.667 | 20.667 | 20.667 | 0.0 | 92.77 Neigh | 0.28789 | 0.28789 | 0.28789 | 0.0 | 1.29 Comm | 0.38208 | 0.38208 | 0.38208 | 0.0 | 1.72 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.01 Other | | 0.9392 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 86505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86505 -212.51828 -212.51828 -2.5533576 -77.433725 82.943421 -13.169768 -212.51828 0 86600 -212.5184 -212.5184 -0.04676235 -0.37517565 0.063449199 0.1714394 -212.5184 0 86700 -212.5184 -212.5184 0.016821191 0.026344992 0.060426375 -0.036307793 -212.5184 0 86800 -212.5184 -212.5184 -0.0089317359 -0.005810783 0.0070344251 -0.02801885 -212.5184 0 86900 -212.5184 -212.5184 -0.0093853932 -0.049439031 -0.011372508 0.03265536 -212.5184 0 87000 -212.5184 -212.5184 -9.217412e-05 -4.1457791e-05 -0.00014263358 -9.2430984e-05 -212.5184 0 87100 -212.5184 -212.5184 -2.6930604e-08 -1.2640118e-07 -8.5189602e-09 5.4128329e-08 -212.5184 0 87200 -212.5184 -212.5184 -1.1154131e-09 -8.4633235e-10 4.4252854e-09 -6.9251925e-09 -212.5184 0 87224 -212.5184 -212.5184 2.6283419e-09 2.9340623e-09 4.5133828e-09 4.3758058e-10 -212.5184 0 Loop time of 21.8344 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.518280447 -212.51839623 -212.51839623 Force two-norm initial, final = 0.357884 1.74064e-11 Force max component initial, final = 0.259733 1.41279e-11 Final line search alpha, max atom move = 1 1.41279e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.302 | 20.302 | 20.302 | 0.0 | 92.98 Neigh | 0.25966 | 0.25966 | 0.25966 | 0.0 | 1.19 Comm | 0.20803 | 0.20803 | 0.20803 | 0.0 | 0.95 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.08 Other | | 1.047 | | | 4.80 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: 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 : 87224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87224 -212.51139 -212.51139 3.0575926 -0.49071727 -5.9729397 15.636435 -212.51139 0 87300 -212.51141 -212.51141 0.36981276 0.080136246 0.27166237 0.75763967 -212.51141 0 87400 -212.51141 -212.51141 0.05936356 -0.011715191 0.0058124256 0.18399345 -212.51141 0 87500 -212.51141 -212.51141 0.03759579 0.061035355 -0.0035633637 0.055315379 -212.51141 0 87600 -212.51141 -212.51141 3.1356427e-05 -0.00047292132 0.00050982886 5.7161746e-05 -212.51141 0 87653 -212.51141 -212.51141 4.1495115e-05 6.3934672e-05 5.5030342e-05 5.520331e-06 -212.51141 0 Loop time of 13.1774 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.51138957 -212.511412704 -212.511412704 Force two-norm initial, final = 0.0535146 5.34565e-07 Force max component initial, final = 0.0489639 2.00209e-07 Final line search alpha, max atom move = 0.5 1.00104e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 93.54 Neigh | 0.12963 | 0.12963 | 0.12963 | 0.0 | 0.98 Comm | 0.23833 | 0.23833 | 0.23833 | 0.0 | 1.81 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.4816 | | | 3.65 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 = 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 : 87653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87653 -212.50244 -212.50244 0.36843178 -93.973495 78.8203 16.25849 -212.50244 0 87700 -212.50258 -212.50258 -0.03574796 0.042860443 0.040196061 -0.19030038 -212.50258 0 87800 -212.50258 -212.50258 -0.0027723793 -0.0031386284 -0.005895289 0.00071677952 -212.50258 0 87900 -212.50258 -212.50258 -0.00058738583 -0.0041830139 0.00077926831 0.0016415881 -212.50258 0 88000 -212.50258 -212.50258 -3.3433088e-05 -1.0350085e-05 -0.00021461066 0.00012466148 -212.50258 0 88097 -212.50258 -212.50258 -1.5051239e-05 -2.3887564e-05 -1.2566202e-05 -8.6999502e-06 -212.50258 0 Loop time of 13.6213 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.502440314 -212.502580494 -212.502580494 Force two-norm initial, final = 0.3877 9.58635e-08 Force max component initial, final = 0.294274 7.48339e-08 Final line search alpha, max atom move = 1 7.48339e-08 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.567 | 12.567 | 12.567 | 0.0 | 92.26 Neigh | 0.097734 | 0.097734 | 0.097734 | 0.0 | 0.72 Comm | 0.27666 | 0.27666 | 0.27666 | 0.0 | 2.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.01 Other | | 0.6793 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 88097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88097 -212.48429 -212.48429 4.6772049 -100.23648 75.734359 38.53374 -212.48429 0 88100 -212.48441 -212.48441 -6.0268001 -9.9189336 -11.567674 3.4062074 -212.48441 0 88200 -212.48454 -212.48454 1.1878529 -0.12934078 0.65045394 3.0424456 -212.48454 0 88300 -212.48454 -212.48454 0.09257479 -0.27452254 0.78929903 -0.23705212 -212.48454 0 88400 -212.48454 -212.48454 -0.053442242 -0.36050877 0.29168705 -0.091505011 -212.48454 0 88500 -212.48454 -212.48454 0.0045336437 0.063957975 -0.012327501 -0.038029543 -212.48454 0 88600 -212.48454 -212.48454 0.0017312219 0.002253466 -0.0024646363 0.0054048359 -212.48454 0 88700 -212.48454 -212.48454 -0.00017332665 -0.00053367243 -6.537896e-05 7.9071458e-05 -212.48454 0 88800 -212.48454 -212.48454 4.9053234e-08 -2.0384229e-07 -2.0650474e-07 5.5750673e-07 -212.48454 0 88900 -212.48454 -212.48454 -5.6235365e-08 -5.4565566e-08 -6.3743008e-08 -5.0397521e-08 -212.48454 0 89000 -212.48454 -212.48454 1.0140496e-09 9.0833044e-10 8.1985433e-10 1.3139639e-09 -212.48454 0 89018 -212.48454 -212.48454 3.1270558e-11 9.3043968e-10 -5.8824729e-10 -2.4838072e-10 -212.48454 0 Loop time of 28.4261 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 = -212.484287225 -212.484542297 -212.484542297 Force two-norm initial, final = 0.412457 4.26488e-12 Force max component initial, final = 0.313887 2.91497e-12 Final line search alpha, max atom move = 1 2.91497e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.392 | 26.392 | 26.392 | 0.0 | 92.84 Neigh | 0.43269 | 0.43269 | 0.43269 | 0.0 | 1.52 Comm | 0.47181 | 0.47181 | 0.47181 | 0.0 | 1.66 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.01 Other | | 1.127 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 89018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89018 -212.46099 -212.46099 4.9255137 -95.602726 65.562193 44.817075 -212.46099 0 89100 -212.46131 -212.46131 -2.1641431 -3.6802332 -1.3297661 -1.4824301 -212.46131 0 89200 -212.46132 -212.46132 0.40553536 -0.72021496 0.89398598 1.0428351 -212.46132 0 89300 -212.46132 -212.46132 -0.11527306 0.060710766 -0.5957052 0.18917525 -212.46132 0 89400 -212.46132 -212.46132 0.056677375 0.10372883 -0.265371 0.33167429 -212.46132 0 89500 -212.46132 -212.46132 0.0018076297 0.012280914 0.0051863472 -0.012044372 -212.46132 0 89600 -212.46132 -212.46132 0.0052923709 0.015838895 0.0080297234 -0.0079915059 -212.46132 0 89700 -212.46132 -212.46132 0.0037074363 0.0017715016 0.0033688841 0.0059819231 -212.46132 0 89800 -212.46132 -212.46132 -0.00012054072 -0.00010088394 -0.00014176914 -0.00011896906 -212.46132 0 89809 -212.46132 -212.46132 4.2270803e-06 1.4221485e-05 1.5294306e-05 -1.683455e-05 -212.46132 0 Loop time of 24.8438 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 = -212.460992502 -212.46131991 -212.46131991 Force two-norm initial, final = 0.390872 1.0947e-07 Force max component initial, final = 0.299384 5.27126e-08 Final line search alpha, max atom move = 1 5.27126e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.47 | 22.47 | 22.47 | 0.0 | 90.45 Neigh | 0.84798 | 0.84798 | 0.84798 | 0.0 | 3.41 Comm | 0.50263 | 0.50263 | 0.50263 | 0.0 | 2.02 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.01 Other | | 1.021 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 89809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89809 -212.43645 -212.43645 8.1464882 -84.330779 58.364091 50.406152 -212.43645 0 89900 -212.43679 -212.43679 0.97002177 1.3661655 0.41850213 1.1253977 -212.43679 0 90000 -212.43679 -212.43679 0.35390885 0.2290893 0.047521766 0.78511549 -212.43679 0 90100 -212.43679 -212.43679 -0.42526372 -0.14311221 -0.54173153 -0.59094741 -212.43679 0 90200 -212.43679 -212.43679 -0.14898647 -0.19520302 -0.30431397 0.052557568 -212.43679 0 90300 -212.43679 -212.43679 0.050618868 0.046773108 0.045573379 0.059510117 -212.43679 0 90400 -212.43679 -212.43679 0.00027305315 -0.0011036777 0.0020844657 -0.00016162857 -212.43679 0 90500 -212.43679 -212.43679 -0.00032718777 0.00011206401 -0.00025891769 -0.00083470963 -212.43679 0 90600 -212.43679 -212.43679 3.5328613e-06 -8.0736937e-06 -7.3719678e-06 2.6044245e-05 -212.43679 0 90644 -212.43679 -212.43679 8.3415487e-08 2.6348642e-07 -1.8633675e-07 1.7309678e-07 -212.43679 0 Loop time of 25.8054 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.436452815 -212.436793391 -212.436793391 Force two-norm initial, final = 0.359949 3.44228e-09 Force max component initial, final = 0.264096 9.28425e-10 Final line search alpha, max atom move = 0.5 4.64212e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.037 | 24.037 | 24.037 | 0.0 | 93.15 Neigh | 0.30712 | 0.30712 | 0.30712 | 0.0 | 1.19 Comm | 0.2412 | 0.2412 | 0.2412 | 0.0 | 0.93 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.09 Other | | 1.198 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 90644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90644 -212.41379 -212.41379 7.405458 -72.453975 45.318265 49.352083 -212.41379 0 90700 -212.41406 -212.41406 0.15159645 0.15020756 0.44412592 -0.13954414 -212.41406 0 90800 -212.41407 -212.41407 0.7081946 1.9846866 -0.28577972 0.42567698 -212.41407 0 90900 -212.41407 -212.41407 0.23605093 0.73603056 0.075261874 -0.10313964 -212.41407 0 91000 -212.41407 -212.41407 0.012098579 0.12155247 -0.058705813 -0.026550924 -212.41407 0 91100 -212.41407 -212.41407 0.01543511 0.016077092 0.016567653 0.013660584 -212.41407 0 91200 -212.41407 -212.41407 -0.00568234 -0.0025936513 -0.003100388 -0.011352981 -212.41407 0 91300 -212.41407 -212.41407 -0.0014431659 0.0018138679 0.00017323198 -0.0063165976 -212.41407 0 91307 -212.41407 -212.41407 -0.0079071231 -0.010753825 -0.008511117 -0.004456427 -212.41407 0 Loop time of 20.5164 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.413792137 -212.414070607 -212.414070607 Force two-norm initial, final = 0.311129 4.89314e-05 Force max component initial, final = 0.226915 3.36906e-05 Final line search alpha, max atom move = 1 3.36906e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.812 | 18.812 | 18.812 | 0.0 | 91.69 Neigh | 0.40726 | 0.40726 | 0.40726 | 0.0 | 1.99 Comm | 0.22695 | 0.22695 | 0.22695 | 0.0 | 1.11 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.01 Other | | 1.069 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91307 -212.3955 -212.3955 4.8213514 -55.450404 33.417911 36.496547 -212.3955 0 91400 -212.39568 -212.39568 -0.032883305 -1.1854389 0.13990261 0.94688634 -212.39568 0 91500 -212.39568 -212.39568 0.12882545 0.14669186 0.087820982 0.15196352 -212.39568 0 91600 -212.39568 -212.39568 -0.032950561 -0.030451385 0.02439284 -0.092793137 -212.39568 0 91700 -212.39568 -212.39568 0.15356873 0.19450402 0.14454494 0.12165723 -212.39568 0 91800 -212.39568 -212.39568 0.019970551 0.036658179 0.02920246 -0.0059489869 -212.39568 0 91900 -212.39568 -212.39568 0.0089534572 0.011516578 0.01186762 0.0034761733 -212.39568 0 91947 -212.39568 -212.39568 0.0028843605 0.008394388 0.0072851513 -0.0070264579 -212.39568 0 Loop time of 19.6038 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 = -212.395501964 -212.39567723 -212.39567723 Force two-norm initial, final = 0.234541 5.23245e-05 Force max component initial, final = 0.173671 2.62979e-05 Final line search alpha, max atom move = 1 2.62979e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.109 | 18.109 | 18.109 | 0.0 | 92.37 Neigh | 0.17072 | 0.17072 | 0.17072 | 0.0 | 0.87 Comm | 0.48426 | 0.48426 | 0.48426 | 0.0 | 2.47 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.01 Other | | 0.8386 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 91947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91947 -212.38351 -212.38351 3.2705389 -31.320664 20.895605 20.236676 -212.38351 0 92000 -212.38358 -212.38358 -1.114599 -1.2961455 -0.2927451 -1.7549063 -212.38358 0 92100 -212.38358 -212.38358 -0.057400017 -0.058780787 -0.082427688 -0.030991577 -212.38358 0 92200 -212.38358 -212.38358 -0.06213788 -0.063912851 -0.061605865 -0.060894925 -212.38358 0 92300 -212.38358 -212.38358 -0.022208342 0.23570938 -0.44618891 0.14385451 -212.38358 0 92400 -212.38358 -212.38358 0.0058152502 0.0018114966 0.011638843 0.003995411 -212.38358 0 92500 -212.38358 -212.38358 1.3731917e-05 -6.6927406e-05 0.00017713066 -6.9007506e-05 -212.38358 0 92600 -212.38358 -212.38358 -4.4708565e-05 -0.000151369 2.0499737e-05 -3.2564331e-06 -212.38358 0 92700 -212.38358 -212.38358 5.2494114e-06 1.7357978e-05 -1.9807021e-06 3.7095819e-07 -212.38358 0 92756 -212.38358 -212.38358 1.0066006e-06 4.0141402e-06 -6.3548121e-07 -3.5885717e-07 -212.38358 0 Loop time of 24.6813 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 = -212.383513807 -212.383582379 -212.383582379 Force two-norm initial, final = 0.135241 1.30258e-08 Force max component initial, final = 0.0981004 1.25746e-08 Final line search alpha, max atom move = 1 1.25746e-08 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.065 | 23.065 | 23.065 | 0.0 | 93.45 Neigh | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.61 Comm | 0.3423 | 0.3423 | 0.3423 | 0.0 | 1.39 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.01 Other | | 1.12 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 92756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92756 -212.37902 -212.37902 4.2184484 -10.975671 8.5471026 15.083913 -212.37902 0 92800 -212.37904 -212.37904 -0.27801428 -0.64044108 -0.17957588 -0.014025885 -212.37904 0 92900 -212.37904 -212.37904 -0.038974169 -0.026638199 -0.06243238 -0.027851927 -212.37904 0 93000 -212.37904 -212.37904 -0.0059773049 -0.0027516446 -0.027566106 0.012385836 -212.37904 0 93100 -212.37904 -212.37904 -0.0001508153 -0.00013791195 -1.7082751e-05 -0.00029745121 -212.37904 0 93111 -212.37904 -212.37904 -8.2002677e-09 -9.9963309e-07 4.5297703e-07 5.2205526e-07 -212.37904 0 Loop time of 10.8649 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.379023105 -212.379039133 -212.379039133 Force two-norm initial, final = 0.0648116 4.10482e-07 Force max component initial, final = 0.0472458 8.75683e-08 Final line search alpha, max atom move = 0.5 4.37842e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.196 | 10.196 | 10.196 | 0.0 | 93.84 Neigh | 0.082051 | 0.082051 | 0.082051 | 0.0 | 0.76 Comm | 0.17121 | 0.17121 | 0.17121 | 0.0 | 1.58 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.4149 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93111 -212.38235 -212.38235 -2.6792358 8.7996499 -6.2718276 -10.56553 -212.38235 0 93200 -212.38236 -212.38236 0.085495828 -0.061299121 0.052252696 0.26553391 -212.38236 0 93300 -212.38236 -212.38236 -0.0092131705 0.10713639 -0.080387069 -0.054388831 -212.38236 0 93386 -212.38236 -212.38236 0.0078228655 0.014594189 0.0077000367 0.0011743707 -212.38236 0 Loop time of 8.4067 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.382351365 -212.382359605 -212.382359605 Force two-norm initial, final = 0.0477184 6.6328e-05 Force max component initial, final = 0.0330942 4.57107e-05 Final line search alpha, max atom move = 1 4.57107e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0004 | 8.0004 | 8.0004 | 0.0 | 95.17 Neigh | 0.011574 | 0.011574 | 0.011574 | 0.0 | 0.14 Comm | 0.095748 | 0.095748 | 0.095748 | 0.0 | 1.14 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.01 Other | | 0.2983 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 93386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93386 -212.39325 -212.39325 -2.85458 26.909808 -18.936417 -16.537131 -212.39325 0 93400 -212.3933 -212.3933 -0.97892947 -5.8526772 -1.7519789 4.6678677 -212.3933 0 93500 -212.39331 -212.39331 0.86331928 1.4368432 0.55503968 0.59807501 -212.39331 0 93600 -212.39331 -212.39331 -0.32694237 -0.36822111 -0.68493407 0.07232807 -212.39331 0 93700 -212.39331 -212.39331 0.16902682 -0.14147809 0.34197747 0.30658106 -212.39331 0 93800 -212.39331 -212.39331 0.11676278 0.13816183 0.079459967 0.13266655 -212.39331 0 93900 -212.39331 -212.39331 0.0034571209 -0.0049590169 0.011001375 0.0043290049 -212.39331 0 94000 -212.39331 -212.39331 0.014027309 0.034978294 -0.0028781952 0.0099818276 -212.39331 0 94100 -212.39331 -212.39331 -0.0017473013 -0.0017631219 -0.0018350236 -0.0016437584 -212.39331 0 94200 -212.39331 -212.39331 -4.4708287e-06 -9.8197701e-05 2.7857069e-05 5.6928145e-05 -212.39331 0 94300 -212.39331 -212.39331 5.0644975e-08 1.9011946e-06 -5.7034518e-07 -1.1789145e-06 -212.39331 0 94380 -212.39331 -212.39331 -3.2992295e-08 -3.9566377e-08 -3.4233044e-08 -2.5177464e-08 -212.39331 0 Loop time of 30.3972 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.393254803 -212.393308205 -212.393308205 Force two-norm initial, final = 0.116543 5.01716e-10 Force max component initial, final = 0.0842877 1.23915e-10 Final line search alpha, max atom move = 1 1.23915e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.496 | 28.496 | 28.496 | 0.0 | 93.75 Neigh | 0.08436 | 0.08436 | 0.08436 | 0.0 | 0.28 Comm | 0.39355 | 0.39355 | 0.39355 | 0.0 | 1.29 Output | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.07 Modify | 0.018468 | 0.018468 | 0.018468 | 0.0 | 0.06 Other | | 1.384 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 94380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94380 -212.41073 -212.41073 -7.6319315 47.966227 -33.125913 -37.736109 -212.41073 0 94400 -212.41087 -212.41087 -3.3753626 -3.9309886 -3.7560827 -2.4390166 -212.41087 0 94500 -212.41088 -212.41088 0.27719546 0.066116452 0.50170277 0.26376715 -212.41088 0 94600 -212.41088 -212.41088 0.34985391 0.58046653 0.3959961 0.073099102 -212.41088 0 94700 -212.41088 -212.41088 0.2709057 0.04401247 0.29369902 0.47500561 -212.41088 0 94800 -212.41088 -212.41088 0.18519312 0.019332693 0.40689575 0.1293509 -212.41088 0 94900 -212.41088 -212.41088 0.029233747 0.039310216 0.030210359 0.018180666 -212.41088 0 95000 -212.41088 -212.41088 0.017521723 0.023248027 0.042709491 -0.013392348 -212.41088 0 95100 -212.41088 -212.41088 0.00073403713 -0.00086612628 -0.00039154716 0.0034597848 -212.41088 0 95200 -212.41088 -212.41088 0.00011532501 0.00010415385 0.00011603826 0.0001257829 -212.41088 0 95300 -212.41088 -212.41088 1.93336e-06 4.4206821e-06 -1.5747589e-06 2.9541566e-06 -212.41088 0 95395 -212.41088 -212.41088 -2.2451078e-07 -3.4903367e-07 -4.463329e-08 -2.7986537e-07 -212.41088 0 Loop time of 31.1515 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.410725597 -212.410881754 -212.410881754 Force two-norm initial, final = 0.219129 1.4141e-09 Force max component initial, final = 0.150238 1.09297e-09 Final line search alpha, max atom move = 1 1.09297e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.789 | 28.789 | 28.789 | 0.0 | 92.42 Neigh | 0.32938 | 0.32938 | 0.32938 | 0.0 | 1.06 Comm | 0.49408 | 0.49408 | 0.49408 | 0.0 | 1.59 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.022552 | 0.022552 | 0.022552 | 0.0 | 0.07 Other | | 1.516 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95395 -212.43304 -212.43304 -11.195414 63.629061 -46.257384 -50.957919 -212.43304 0 95400 -212.43321 -212.43321 -23.264325 -18.52595 -48.389568 -2.8774579 -212.43321 0 95500 -212.43331 -212.43331 -0.0050739726 -1.0093853 1.4267047 -0.43254128 -212.43331 0 95600 -212.43331 -212.43331 -0.45930061 -0.81900586 -1.3663899 0.80749396 -212.43331 0 95700 -212.43331 -212.43331 0.085183862 0.22076535 0.02115135 0.013634888 -212.43331 0 95800 -212.43331 -212.43331 0.070124149 0.037825898 0.097348483 0.075198064 -212.43331 0 95900 -212.43331 -212.43331 0.0089740363 0.013837392 0.0054498754 0.0076348419 -212.43331 0 96000 -212.43331 -212.43331 -1.5557694e-06 -0.00092700316 0.00067343692 0.00024889892 -212.43331 0 96044 -212.43331 -212.43331 1.0022419e-05 -6.9958756e-05 0.00018951505 -8.9489035e-05 -212.43331 0 Loop time of 20.4861 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 = -212.433044942 -212.433313761 -212.433313761 Force two-norm initial, final = 0.295549 6.96523e-07 Force max component initial, final = 0.199286 5.9363e-07 Final line search alpha, max atom move = 1 5.9363e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.515 | 18.515 | 18.515 | 0.0 | 90.38 Neigh | 0.58808 | 0.58808 | 0.58808 | 0.0 | 2.87 Comm | 0.31164 | 0.31164 | 0.31164 | 0.0 | 1.52 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 1.069 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96044 -212.45779 -212.45779 -10.967108 77.955175 -57.510739 -53.34576 -212.45779 0 96100 -212.45811 -212.45811 -0.020686369 1.148103 -2.1895032 0.9793411 -212.45811 0 96200 -212.45813 -212.45813 -0.12827612 0.30714641 -0.80246124 0.11048647 -212.45813 0 96300 -212.45813 -212.45813 0.032451367 0.0058100415 0.087986079 0.0035579815 -212.45813 0 96400 -212.45813 -212.45813 -0.011964324 -0.0039292948 -0.023114965 -0.0088487131 -212.45813 0 96423 -212.45813 -212.45813 -0.00087889953 -0.0052336913 0.0069891256 -0.0043921329 -212.45813 0 Loop time of 12.1208 on 1 procs for 379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.457793719 -212.458129837 -212.458129837 Force two-norm initial, final = 0.348393 3.08287e-05 Force max component initial, final = 0.244139 2.18922e-05 Final line search alpha, max atom move = 1 2.18922e-05 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 87.40 Neigh | 0.64837 | 0.64837 | 0.64837 | 0.0 | 5.35 Comm | 0.17473 | 0.17473 | 0.17473 | 0.0 | 1.44 Output | 0.020564 | 0.020564 | 0.020564 | 0.0 | 0.17 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.01 Other | | 0.6821 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96423 -212.48184 -212.48184 -10.598988 90.799275 -67.703036 -54.893202 -212.48184 0 96500 -212.48218 -212.48218 1.9052998 4.5704088 -3.2364581 4.3819487 -212.48218 0 96600 -212.4822 -212.4822 -0.014223582 1.3015825 -0.42939036 -0.91486289 -212.4822 0 96700 -212.4822 -212.4822 -0.13654777 -0.38488229 0.05121636 -0.075977382 -212.4822 0 96800 -212.4822 -212.4822 0.032826267 0.045138767 0.12308481 -0.069744777 -212.4822 0 96900 -212.4822 -212.4822 -0.0026999702 -0.024544994 0.013802753 0.0026423304 -212.4822 0 97000 -212.4822 -212.4822 -0.022223504 0.0040096706 0.053267118 -0.1239473 -212.4822 0 97100 -212.4822 -212.4822 0.015719897 0.014378504 0.013530288 0.019250899 -212.4822 0 97200 -212.4822 -212.4822 -0.00019993188 -0.00069846426 -0.00073160175 0.00083027036 -212.4822 0 97300 -212.4822 -212.4822 4.844074e-07 9.0107336e-07 8.5029024e-07 -2.9814141e-07 -212.4822 0 97400 -212.4822 -212.4822 -6.5662314e-09 2.0696097e-08 -4.1841937e-08 1.4471456e-09 -212.4822 0 97474 -212.4822 -212.4822 -1.7037175e-09 8.7356693e-09 -1.3368723e-08 -4.7809838e-10 -212.4822 0 Loop time of 32.6017 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.481843674 -212.482197735 -212.482197735 Force two-norm initial, final = 0.39584 1.03739e-10 Force max component initial, final = 0.284344 4.18747e-11 Final line search alpha, max atom move = 1 4.18747e-11 Iterations, force evaluations = 1051 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.417 | 30.417 | 30.417 | 0.0 | 93.30 Neigh | 0.4672 | 0.4672 | 0.4672 | 0.0 | 1.43 Comm | 0.50396 | 0.50396 | 0.50396 | 0.0 | 1.55 Output | 0.016757 | 0.016757 | 0.016757 | 0.0 | 0.05 Modify | 0.0023131 | 0.0023131 | 0.0023131 | 0.0 | 0.01 Other | | 1.194 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 97474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97474 -212.50148 -212.50148 -11.780253 90.556696 -77.592999 -48.304457 -212.50148 0 97500 -212.50175 -212.50175 -1.6524781 -2.5832109 -2.990663 0.61643947 -212.50175 0 97600 -212.50177 -212.50177 0.19593356 0.20516092 0.19058774 0.192052 -212.50177 0 97700 -212.50177 -212.50177 -0.030021668 -0.25078628 -0.097940615 0.25866189 -212.50177 0 97800 -212.50177 -212.50177 -0.0048199913 -0.0077557741 -0.0029861167 -0.003718083 -212.50177 0 97900 -212.50177 -212.50177 4.6335546e-05 -0.00063546484 -0.0016482668 0.0024227383 -212.50177 0 98000 -212.50177 -212.50177 -0.0024220218 -0.0031980948 -0.0023567022 -0.0017112685 -212.50177 0 98100 -212.50177 -212.50177 -0.00012541903 0.00015219999 2.5096427e-05 -0.00055355352 -212.50177 0 98200 -212.50177 -212.50177 -9.4119202e-08 3.0071907e-06 -3.43516e-06 1.4561174e-07 -212.50177 0 98300 -212.50177 -212.50177 4.9812701e-09 1.295577e-08 1.6738671e-09 3.1417363e-10 -212.50177 0 98400 -212.50177 -212.50177 -5.207908e-10 -1.6096231e-09 1.5980584e-09 -1.5508077e-09 -212.50177 0 98419 -212.50177 -212.50177 -3.3973578e-10 -2.0996605e-10 -1.3832252e-09 5.7398386e-10 -212.50177 0 Loop time of 28.9908 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 = -212.501479266 -212.50177133 -212.50177133 Force two-norm initial, final = 0.404026 5.29636e-12 Force max component initial, final = 0.283566 4.33254e-12 Final line search alpha, max atom move = 1 4.33254e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.069 | 27.069 | 27.069 | 0.0 | 93.37 Neigh | 0.37736 | 0.37736 | 0.37736 | 0.0 | 1.30 Comm | 0.37917 | 0.37917 | 0.37917 | 0.0 | 1.31 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.01 Other | | 1.162 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 98419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98419 -212.51259 -212.51259 -4.9996288 90.674156 -79.835776 -25.837266 -212.51259 0 98500 -212.51276 -212.51276 -1.0133934 -0.90104628 -0.51175168 -1.6273823 -212.51276 0 98600 -212.51276 -212.51276 -0.089752302 -0.20420731 -0.0096806296 -0.05536897 -212.51276 0 98700 -212.51276 -212.51276 -0.045507935 -0.018991515 -0.02885489 -0.088677401 -212.51276 0 98800 -212.51276 -212.51276 0.017038429 0.0099783508 0.032508943 0.0086279928 -212.51276 0 98900 -212.51276 -212.51276 0.016180565 0.030551267 0.0066455122 0.011344915 -212.51276 0 99000 -212.51276 -212.51276 0.0039599783 0.0040514323 0.0035065564 0.004321946 -212.51276 0 99100 -212.51276 -212.51276 0.0012798603 0.0021229588 0.0020090034 -0.00029238135 -212.51276 0 99200 -212.51276 -212.51276 -4.5686134e-05 0.00062007645 0.00041487728 -0.0011720121 -212.51276 0 99300 -212.51276 -212.51276 -7.1383183e-07 5.6586307e-07 -8.5274418e-07 -1.8546144e-06 -212.51276 0 99400 -212.51276 -212.51276 4.1284943e-08 2.7483004e-07 2.2113988e-07 -3.7211509e-07 -212.51276 0 99500 -212.51276 -212.51276 1.7194159e-07 2.1227844e-07 1.7889605e-07 1.2465028e-07 -212.51276 0 99600 -212.51276 -212.51276 -6.6201836e-10 1.3483493e-09 -3.0283192e-09 -3.0608515e-10 -212.51276 0 99626 -212.51276 -212.51276 -4.5826607e-10 4.7580218e-10 -1.2328775e-09 -6.177229e-10 -212.51276 0 Loop time of 37.0076 on 1 procs for 1207 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.512591479 -212.512758145 -212.512758145 Force two-norm initial, final = 0.387225 7.03922e-12 Force max component initial, final = 0.283914 3.8616e-12 Final line search alpha, max atom move = 1 3.8616e-12 Iterations, force evaluations = 1207 2413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.798 | 34.798 | 34.798 | 0.0 | 94.03 Neigh | 0.23785 | 0.23785 | 0.23785 | 0.0 | 0.64 Comm | 0.549 | 0.549 | 0.549 | 0.0 | 1.48 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.018857 | 0.018857 | 0.018857 | 0.0 | 0.05 Other | | 1.403 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 99626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99626 -212.51124 -212.51124 1.8388968 82.47291 -81.918164 4.9619446 -212.51124 0 99700 -212.51134 -212.51134 -0.088008178 -0.20006786 -0.02186093 -0.042095744 -212.51134 0 99800 -212.51134 -212.51134 0.13333524 0.21048585 -0.11118706 0.30070692 -212.51134 0 99900 -212.51134 -212.51134 -0.011228876 0.21492348 -0.063554595 -0.18505551 -212.51134 0 100000 -212.51134 -212.51134 -0.04265454 -0.062037515 0.11392505 -0.17985115 -212.51134 0 100100 -212.51134 -212.51134 -0.023212037 -0.03292714 -0.022230051 -0.014478921 -212.51134 0 100200 -212.51134 -212.51134 -0.031971229 -0.04967891 -0.0091619129 -0.037072864 -212.51134 0 100300 -212.51134 -212.51134 -0.015705001 -0.024204888 -0.013219031 -0.0096910851 -212.51134 0 100400 -212.51134 -212.51134 4.842999e-05 -0.0023938031 0.0016314849 0.00090760817 -212.51134 0 100500 -212.51134 -212.51134 1.9558572e-06 -1.3027805e-05 -1.4052798e-05 3.2948174e-05 -212.51134 0 100600 -212.51134 -212.51134 -1.240802e-07 3.0215345e-07 -7.6795093e-06 7.0051153e-06 -212.51134 0 100700 -212.51134 -212.51134 3.3598051e-08 -5.4581865e-08 -1.3132543e-07 2.8670144e-07 -212.51134 0 100800 -212.51134 -212.51134 -4.9734149e-09 5.2419149e-10 -1.1098061e-08 -4.3463755e-09 -212.51134 0 100900 -212.51134 -212.51134 -1.3535219e-09 -1.70725e-09 1.6465032e-11 -2.3697806e-09 -212.51134 0 100941 -212.51134 -212.51134 8.4398543e-10 1.3743284e-09 5.4394795e-10 6.1367996e-10 -212.51134 0 Loop time of 40.0307 on 1 procs for 1315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.511235318 -212.511341193 -212.511341193 Force two-norm initial, final = 0.364356 6.73827e-12 Force max component initial, final = 0.258227 4.30154e-12 Final line search alpha, max atom move = 1 4.30154e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.762 | 37.762 | 37.762 | 0.0 | 94.33 Neigh | 0.0058644 | 0.0058644 | 0.0058644 | 0.0 | 0.01 Comm | 0.64444 | 0.64444 | 0.64444 | 0.0 | 1.61 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.023224 | 0.023224 | 0.023224 | 0.0 | 0.06 Other | | 1.594 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100941 -212.49436 -212.49436 7.6189836 64.754477 -81.493812 39.596286 -212.49436 0 101000 -212.49457 -212.49457 -1.8068075 -2.9851554 0.35434705 -2.7896142 -212.49457 0 101100 -212.49458 -212.49458 -0.51046452 -0.9549849 -0.060323392 -0.51608528 -212.49458 0 101200 -212.49458 -212.49458 0.10609126 0.13212308 0.0418217 0.14432899 -212.49458 0 101300 -212.49458 -212.49458 -0.0044310976 -0.0036279217 -0.015183386 0.0055180149 -212.49458 0 101400 -212.49458 -212.49458 0.000178653 0.00020834633 0.00016352031 0.00016409237 -212.49458 0 101500 -212.49458 -212.49458 -1.0614236e-05 3.9773175e-06 -6.9074356e-06 -2.8912591e-05 -212.49458 0 101600 -212.49458 -212.49458 5.590957e-09 4.2532929e-09 6.1492731e-09 6.3703051e-09 -212.49458 0 101700 -212.49458 -212.49458 1.2661118e-09 1.8022768e-09 5.6001257e-09 -3.6040673e-09 -212.49458 0 101800 -212.49458 -212.49458 -2.9930749e-09 -3.6820648e-09 -1.3620722e-10 -5.1609528e-09 -212.49458 0 101900 -212.49458 -212.49458 1.8471423e-09 2.1091834e-09 4.0954548e-10 3.0226979e-09 -212.49458 0 101927 -212.49458 -212.49458 1.0115975e-09 -3.0042336e-10 9.3937322e-10 2.3958428e-09 -212.49458 0 Loop time of 30.1877 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.494355655 -212.494578367 -212.494578367 Force two-norm initial, final = 0.349761 8.32698e-12 Force max component initial, final = 0.255164 7.50104e-12 Final line search alpha, max atom move = 1 7.50104e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.915 | 27.915 | 27.915 | 0.0 | 92.47 Neigh | 0.39462 | 0.39462 | 0.39462 | 0.0 | 1.31 Comm | 0.37331 | 0.37331 | 0.37331 | 0.0 | 1.24 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.042801 | 0.042801 | 0.042801 | 0.0 | 0.14 Other | | 1.462 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 101927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101927 -212.46039 -212.46039 13.324675 42.919817 -77.720263 74.774471 -212.46039 0 102000 -212.46097 -212.46097 -0.24019929 0.3920336 -0.24759327 -0.86503819 -212.46097 0 102100 -212.46099 -212.46099 0.23013076 0.51189752 0.81813067 -0.63963592 -212.46099 0 102200 -212.46099 -212.46099 0.034302452 0.11871382 -0.025827427 0.01002096 -212.46099 0 102287 -212.46099 -212.46099 -6.1289996e-05 0.0029578245 -0.00019910354 -0.002942591 -212.46099 0 Loop time of 11.4841 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 = -212.460393126 -212.460986912 -212.460986912 Force two-norm initial, final = 0.367372 2.53718e-05 Force max component initial, final = 0.243359 9.2608e-06 Final line search alpha, max atom move = 1 9.2608e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9067 | 9.9067 | 9.9067 | 0.0 | 86.26 Neigh | 0.81269 | 0.81269 | 0.81269 | 0.0 | 7.08 Comm | 0.28714 | 0.28714 | 0.28714 | 0.0 | 2.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.4767 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102287 -212.40962 -212.40962 21.410447 21.543838 -70.563333 113.25083 -212.40962 0 102300 -212.41057 -212.41057 24.398346 37.546211 11.724037 23.92479 -212.41057 0 102400 -212.41084 -212.41084 -1.5828188 -2.3318188 -2.0183902 -0.39824737 -212.41084 0 102500 -212.41087 -212.41087 -0.12315394 -0.037569681 -0.20970909 -0.12218306 -212.41087 0 102600 -212.41087 -212.41087 -0.2039719 -0.26062079 -0.140624 -0.21067091 -212.41087 0 102700 -212.41087 -212.41087 -0.15038588 -0.25185414 0.044343209 -0.2436467 -212.41087 0 102800 -212.41087 -212.41087 0.00096384884 0.0088060372 0.0034694416 -0.0093839323 -212.41087 0 102900 -212.41087 -212.41087 1.5704424e-05 -5.3038654e-05 -4.3528725e-05 0.00014368065 -212.41087 0 102980 -212.41087 -212.41087 8.077888e-08 3.2345012e-06 3.7095818e-06 -6.7017463e-06 -212.41087 0 Loop time of 22.0219 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.409624086 -212.410867049 -212.410867049 Force two-norm initial, final = 0.430814 3.02456e-08 Force max component initial, final = 0.354645 2.09825e-08 Final line search alpha, max atom move = 1 2.09825e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.972 | 19.972 | 19.972 | 0.0 | 90.69 Neigh | 0.73846 | 0.73846 | 0.73846 | 0.0 | 3.35 Comm | 0.50395 | 0.50395 | 0.50395 | 0.0 | 2.29 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.01 Other | | 0.8053 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 105 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 : 102980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102980 -212.34418 -212.34418 27.659684 -5.640841 -63.141676 151.76157 -212.34418 0 103000 -212.34592 -212.34592 -16.078811 9.3885224 -44.364251 -13.260705 -212.34592 0 103100 -212.34623 -212.34623 2.9392714 2.6654574 9.5160714 -3.3637145 -212.34623 0 103200 -212.34624 -212.34624 -1.2535847 -1.4742692 -1.1849213 -1.1015637 -212.34624 0 103300 -212.34624 -212.34624 -0.20191849 -0.36667668 -0.44005822 0.20097942 -212.34624 0 103400 -212.34624 -212.34624 0.049988306 0.044429352 0.051336551 0.054199015 -212.34624 0 103500 -212.34624 -212.34624 -0.019800642 -0.018497004 0.072758468 -0.11366339 -212.34624 0 103600 -212.34624 -212.34624 0.00026223272 -4.9922525e-05 0.0011438527 -0.00030723203 -212.34624 0 103700 -212.34624 -212.34624 -6.3634865e-05 0.0003036832 -0.00042437979 -7.0208e-05 -212.34624 0 103800 -212.34624 -212.34624 -2.8018568e-08 1.2933413e-07 -1.6037671e-07 -5.3013126e-08 -212.34624 0 103900 -212.34624 -212.34624 3.074004e-09 3.1620145e-09 4.3018977e-09 1.7580998e-09 -212.34624 0 103913 -212.34624 -212.34624 -1.6262581e-09 -7.8439146e-10 -1.0183592e-09 -3.0760236e-09 -212.34624 0 Loop time of 29.1865 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.34418008 -212.346241275 -212.346241275 Force two-norm initial, final = 0.525606 1.33643e-11 Force max component initial, final = 0.475306 9.63155e-12 Final line search alpha, max atom move = 1 9.63155e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.626 | 26.626 | 26.626 | 0.0 | 91.23 Neigh | 0.87471 | 0.87471 | 0.87471 | 0.0 | 3.00 Comm | 0.42053 | 0.42053 | 0.42053 | 0.0 | 1.44 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 0.01 Other | | 1.263 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 91 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 : 103913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103913 -212.26784 -212.26784 32.043284 -29.04049 -54.209651 179.37999 -212.26784 0 104000 -212.27056 -212.27056 0.24027122 -0.91117717 0.78389012 0.84810071 -212.27056 0 104100 -212.2706 -212.2706 -0.014517661 0.076196979 0.061040388 -0.18079035 -212.2706 0 104200 -212.2706 -212.2706 0.14258716 0.037701213 0.10229819 0.28776209 -212.2706 0 104300 -212.2706 -212.2706 0.22018984 0.14003149 0.060210962 0.46032706 -212.2706 0 104400 -212.2706 -212.2706 0.0047154943 0.0015548789 0.0047846667 0.0078069375 -212.2706 0 104500 -212.2706 -212.2706 0.002946148 0.0002476612 0.0061546354 0.0024361475 -212.2706 0 104516 -212.2706 -212.2706 0.00054556828 -0.00060698988 0.00062032837 0.0016233664 -212.2706 0 Loop time of 19.2155 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.267835803 -212.270604676 -212.270604676 Force two-norm initial, final = 0.60674 6.12659e-06 Force max component initial, final = 0.561915 5.0839e-06 Final line search alpha, max atom move = 1 5.0839e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.026 | 17.026 | 17.026 | 0.0 | 88.61 Neigh | 0.95216 | 0.95216 | 0.95216 | 0.0 | 4.96 Comm | 0.41663 | 0.41663 | 0.41663 | 0.0 | 2.17 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.01 Other | | 0.8187 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 104516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104516 -212.18477 -212.18477 37.032554 -46.41559 -44.879174 202.39243 -212.18477 0 104600 -212.18808 -212.18808 0.85836595 3.9475938 -5.3399655 3.9674696 -212.18808 0 104700 -212.18811 -212.18811 2.0237977 2.8706224 0.7757032 2.4250676 -212.18811 0 104800 -212.18813 -212.18813 0.22743971 0.37675997 0.2969113 0.0086478504 -212.18813 0 104900 -212.18813 -212.18813 -0.048399774 -0.036310269 -0.030113562 -0.07877549 -212.18813 0 105000 -212.18813 -212.18813 -0.040785281 -0.13474009 0.0055635098 0.006820738 -212.18813 0 105100 -212.18813 -212.18813 -0.013203161 -0.03260724 -0.0086894354 0.001687192 -212.18813 0 105200 -212.18813 -212.18813 0.0012858941 -0.0027535593 0.003424906 0.0031863356 -212.18813 0 105300 -212.18813 -212.18813 4.1168376e-05 8.2388116e-05 -5.2345853e-07 4.1640472e-05 -212.18813 0 105400 -212.18813 -212.18813 9.0292875e-08 9.1679753e-07 -9.066725e-07 2.607536e-07 -212.18813 0 105500 -212.18813 -212.18813 -4.3751226e-08 5.8294699e-08 -2.2128674e-07 3.1738362e-08 -212.18813 0 105547 -212.18813 -212.18813 5.4062024e-09 6.4287258e-09 -1.9460763e-10 9.984489e-09 -212.18813 0 Loop time of 32.3133 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.184769652 -212.18813336 -212.18813336 Force two-norm initial, final = 0.679453 4.04459e-11 Force max component initial, final = 0.634143 3.12753e-11 Final line search alpha, max atom move = 1 3.12753e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.5 | 29.5 | 29.5 | 0.0 | 91.29 Neigh | 0.89859 | 0.89859 | 0.89859 | 0.0 | 2.78 Comm | 0.6005 | 0.6005 | 0.6005 | 0.0 | 1.86 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.002368 | 0.002368 | 0.002368 | 0.0 | 0.01 Other | | 1.311 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 105547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105547 -212.09936 -212.09936 38.290142 -60.278232 -36.777259 211.92592 -212.09936 0 105600 -212.10277 -212.10277 1.564283 1.1293254 1.8103057 1.753218 -212.10277 0 105700 -212.10292 -212.10292 0.8230985 0.49509561 0.55460856 1.4195913 -212.10292 0 105800 -212.10293 -212.10293 0.30612792 0.46944474 0.11990511 0.32903392 -212.10293 0 105900 -212.10293 -212.10293 0.11054778 0.048474037 1.0334751 -0.75030574 -212.10293 0 106000 -212.10293 -212.10293 0.011072279 0.012024438 0.0039593193 0.01723308 -212.10293 0 106100 -212.10293 -212.10293 0.0012213789 0.0011963797 0.0017297708 0.00073798637 -212.10293 0 106200 -212.10293 -212.10293 -0.00047455473 0.0012302168 -0.00077875409 -0.0018751269 -212.10293 0 106300 -212.10293 -212.10293 -7.4525759e-09 3.4564557e-07 -6.359765e-07 2.679732e-07 -212.10293 0 Loop time of 23.6071 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.09935659 -212.102926968 -212.102926968 Force two-norm initial, final = 0.714269 6.02551e-08 Force max component initial, final = 0.664191 1.30978e-08 Final line search alpha, max atom move = 0.5 6.54889e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.548 | 21.548 | 21.548 | 0.0 | 91.28 Neigh | 0.8095 | 0.8095 | 0.8095 | 0.0 | 3.43 Comm | 0.40763 | 0.40763 | 0.40763 | 0.0 | 1.73 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.01 Other | | 0.8405 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 106300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106300 -212.01539 -212.01539 37.381062 -69.7773 -28.687269 210.60775 -212.01539 0 106400 -212.0187 -212.0187 -6.9653185 -6.7404032 -8.5216002 -5.6339522 -212.0187 0 106500 -212.01881 -212.01881 -0.41559654 -0.59873576 -5.4428285 4.7947746 -212.01881 0 106600 -212.01881 -212.01881 0.51743402 0.59410857 0.75133523 0.20685827 -212.01881 0 106700 -212.01882 -212.01882 0.093116663 -0.4359754 0.3546775 0.3606479 -212.01882 0 106800 -212.01882 -212.01882 0.012856873 -0.011392373 0.0026050779 0.047357913 -212.01882 0 106900 -212.01882 -212.01882 -0.0030836964 -0.0030321652 -0.0016320857 -0.0045868385 -212.01882 0 107000 -212.01882 -212.01882 0.00072407996 0.00088603679 0.00065446698 0.00063173611 -212.01882 0 107100 -212.01882 -212.01882 1.9816422e-05 3.2740076e-05 6.1515438e-06 2.0557645e-05 -212.01882 0 107200 -212.01882 -212.01882 6.56054e-08 -7.0474186e-07 7.6901594e-07 1.3254212e-07 -212.01882 0 107260 -212.01882 -212.01882 -4.9511899e-08 2.6633534e-07 -1.805181e-07 -2.3435295e-07 -212.01882 0 Loop time of 32.4452 on 1 procs for 960 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 = -212.01538531 -212.018816323 -212.018816323 Force two-norm initial, final = 0.715209 1.26754e-09 Force max component initial, final = 0.660246 8.35405e-10 Final line search alpha, max atom move = 1 8.35405e-10 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.153 | 28.153 | 28.153 | 0.0 | 86.77 Neigh | 2.3557 | 2.3557 | 2.3557 | 0.0 | 7.26 Comm | 0.70699 | 0.70699 | 0.70699 | 0.0 | 2.18 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.038842 | 0.038842 | 0.038842 | 0.0 | 0.12 Other | | 1.19 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 260 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107260 -211.9361 -211.9361 34.067881 -75.638728 -22.324791 200.16716 -211.9361 0 107300 -211.93891 -211.93891 -0.5663784 -1.2727026 -3.4394123 3.0129797 -211.93891 0 107400 -211.93914 -211.93914 1.7686561 -3.1202658 9.6778284 -1.2515943 -211.93914 0 107500 -211.93916 -211.93916 -0.047671756 -0.28119051 0.14739419 -0.0092189514 -211.93916 0 107600 -211.93916 -211.93916 -0.046759028 -0.43349913 0.22516712 0.068054927 -211.93916 0 107700 -211.93916 -211.93916 -0.099285161 -0.48645811 0.31239008 -0.12378745 -211.93916 0 107800 -211.93916 -211.93916 0.0036472911 0.0039388466 0.0041225241 0.0028805025 -211.93916 0 107900 -211.93916 -211.93916 5.6298979e-05 -6.8190831e-05 0.00017393733 6.3150435e-05 -211.93916 0 108000 -211.93916 -211.93916 0.00010402705 8.6621129e-05 0.0001419242 8.3535828e-05 -211.93916 0 108100 -211.93916 -211.93916 -5.2496132e-09 3.028993e-08 -3.1065032e-08 -1.4973738e-08 -211.93916 0 108155 -211.93916 -211.93916 -4.7192161e-09 -2.0486255e-09 -8.2036602e-09 -3.9053625e-09 -211.93916 0 Loop time of 29.9981 on 1 procs for 895 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.936103152 -211.939156702 -211.939156702 Force two-norm initial, final = 0.687614 3.4273e-11 Force max component initial, final = 0.627691 2.57308e-11 Final line search alpha, max atom move = 1 2.57308e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.381 | 27.381 | 27.381 | 0.0 | 91.28 Neigh | 1.1054 | 1.1054 | 1.1054 | 0.0 | 3.68 Comm | 0.52083 | 0.52083 | 0.52083 | 0.0 | 1.74 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 0.9882 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 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 : 108155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108155 -211.86414 -211.86414 30.175069 -74.807407 -17.561271 182.89388 -211.86414 0 108200 -211.86655 -211.86655 3.1342656 5.4964097 4.0992745 -0.19288757 -211.86655 0 108300 -211.86665 -211.86665 -0.76786937 -0.72907895 -2.1837771 0.60924795 -211.86665 0 108400 -211.86666 -211.86666 0.3870737 -0.030384365 0.86623659 0.32536888 -211.86666 0 108500 -211.86666 -211.86666 -0.14224857 0.23276862 -0.28835889 -0.37115545 -211.86666 0 108600 -211.86666 -211.86666 -0.079430361 -0.083404067 0.056519671 -0.21140669 -211.86666 0 108700 -211.86666 -211.86666 -0.011186888 0.00017896176 -0.0070683479 -0.026671279 -211.86666 0 108800 -211.86666 -211.86666 -0.042790226 -0.064393771 -0.014940202 -0.049036706 -211.86666 0 108900 -211.86666 -211.86666 0.0052259866 0.029762447 0.0099132211 -0.023997708 -211.86666 0 109000 -211.86666 -211.86666 0.00010268481 8.6475607e-05 0.00024437763 -2.2798825e-05 -211.86666 0 109100 -211.86666 -211.86666 6.900563e-07 -6.3491091e-06 4.3886387e-06 4.0306392e-06 -211.86666 0 109200 -211.86666 -211.86666 4.0801678e-07 4.894897e-07 2.6071677e-07 4.7384387e-07 -211.86666 0 109287 -211.86666 -211.86666 -1.1885399e-08 1.0547786e-08 1.7995851e-08 -6.4199834e-08 -211.86666 0 Loop time of 37.1246 on 1 procs for 1132 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.864142564 -211.866657069 -211.866657069 Force two-norm initial, final = 0.633904 2.12436e-10 Force max component initial, final = 0.573678 2.01337e-10 Final line search alpha, max atom move = 1 2.01337e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.243 | 34.243 | 34.243 | 0.0 | 92.24 Neigh | 0.58779 | 0.58779 | 0.58779 | 0.0 | 1.58 Comm | 0.63046 | 0.63046 | 0.63046 | 0.0 | 1.70 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.002569 | 0.002569 | 0.002569 | 0.0 | 0.01 Other | | 1.66 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 109287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109287 -211.80149 -211.80149 29.904386 -61.244935 -11.766423 162.72452 -211.80149 0 109300 -211.80302 -211.80302 -16.73242 -60.716646 -9.8693086 20.388695 -211.80302 0 109400 -211.80339 -211.80339 3.1260688 3.5380756 3.0649304 2.7752002 -211.80339 0 109500 -211.80341 -211.80341 0.18256462 0.57299773 0.32988637 -0.35519025 -211.80341 0 109600 -211.80341 -211.80341 0.21099539 -0.49042161 0.64193105 0.48147674 -211.80341 0 109700 -211.80341 -211.80341 -0.03866998 0.069005142 -0.14036917 -0.044645916 -211.80341 0 109800 -211.80341 -211.80341 0.00021577944 0.0017164013 0.034231604 -0.035300667 -211.80341 0 109900 -211.80341 -211.80341 -0.011248525 0.0028547233 0.003093276 -0.039693574 -211.80341 0 109992 -211.80341 -211.80341 -0.00069798023 -0.0018969024 0.00014750809 -0.00034454637 -211.80341 0 Loop time of 23.2743 on 1 procs for 705 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 = -211.801491383 -211.803413892 -211.803413892 Force two-norm initial, final = 0.55691 1.83832e-05 Force max component initial, final = 0.510539 5.95398e-06 Final line search alpha, max atom move = 1 5.95398e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.892 | 20.892 | 20.892 | 0.0 | 89.76 Neigh | 1.0955 | 1.0955 | 1.0955 | 0.0 | 4.71 Comm | 0.31601 | 0.31601 | 0.31601 | 0.0 | 1.36 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017395 | 0.0017395 | 0.0017395 | 0.0 | 0.01 Other | | 0.9689 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109992 -211.74968 -211.74968 23.742268 -54.928156 -9.3595662 135.51453 -211.74968 0 110000 -211.75064 -211.75064 26.218788 -22.900109 62.437914 39.118558 -211.75064 0 110100 -211.75097 -211.75097 0.7225344 -3.9654513 2.1514936 3.981561 -211.75097 0 110200 -211.75099 -211.75099 -0.017454916 -0.12432873 0.015549566 0.056414416 -211.75099 0 110300 -211.75099 -211.75099 -0.0010032862 0.048873502 -0.17434811 0.12246475 -211.75099 0 110400 -211.75099 -211.75099 0.0076191078 0.01461532 0.03239834 -0.024156336 -211.75099 0 110500 -211.75099 -211.75099 0.0002436985 0.00031191294 0.00091557127 -0.00049638871 -211.75099 0 110600 -211.75099 -211.75099 0.0011982175 0.0011045895 0.0018531295 0.00063693364 -211.75099 0 110700 -211.75099 -211.75099 -9.4321274e-07 3.0534092e-05 2.8170647e-05 -6.1534378e-05 -211.75099 0 110800 -211.75099 -211.75099 -2.0061059e-09 -6.9202756e-09 -2.4803543e-11 9.2676141e-10 -211.75099 0 110897 -211.75099 -211.75099 -2.0047988e-09 -2.6693103e-09 -1.6203459e-09 -1.7247401e-09 -211.75099 0 Loop time of 28.2298 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 = -211.749681525 -211.750991848 -211.750991848 Force two-norm initial, final = 0.468054 1.43428e-11 Force max component initial, final = 0.42527 8.37977e-12 Final line search alpha, max atom move = 1 8.37977e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.968 | 25.968 | 25.968 | 0.0 | 91.99 Neigh | 0.70698 | 0.70698 | 0.70698 | 0.0 | 2.50 Comm | 0.25454 | 0.25454 | 0.25454 | 0.0 | 0.90 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.01 Other | | 1.298 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 110897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110897 -211.70972 -211.70972 20.120591 -42.662218 -4.2925309 107.31652 -211.70972 0 110900 -211.70985 -211.70985 -9.9674408 17.553454 -79.679638 32.223862 -211.70985 0 111000 -211.71052 -211.71052 0.14734223 0.44854822 0.4474939 -0.45401544 -211.71052 0 111100 -211.71052 -211.71052 0.089707157 0.11882895 0.1097853 0.040507221 -211.71052 0 111200 -211.71052 -211.71052 -0.0091966109 0.010865006 0.0071115279 -0.045566366 -211.71052 0 111300 -211.71052 -211.71052 0.00052970952 0.00056106203 0.00063520522 0.0003928613 -211.71052 0 111400 -211.71052 -211.71052 9.8504794e-06 -0.00014297518 0.00023835924 -6.5832625e-05 -211.71052 0 111500 -211.71052 -211.71052 1.1017361e-06 1.4545147e-05 -1.1065735e-05 -1.7420362e-07 -211.71052 0 111600 -211.71052 -211.71052 4.189223e-07 2.6549112e-07 -5.183812e-07 1.509657e-06 -211.71052 0 111700 -211.71052 -211.71052 3.5780795e-08 8.5863126e-08 -2.933899e-08 5.081825e-08 -211.71052 0 111775 -211.71052 -211.71052 1.6881765e-10 4.7573228e-10 2.5598187e-10 -2.2526121e-10 -211.71052 0 Loop time of 27.1856 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 = -211.709722129 -211.710524499 -211.710524499 Force two-norm initial, final = 0.369015 3.17349e-12 Force max component initial, final = 0.336844 1.49366e-12 Final line search alpha, max atom move = 1 1.49366e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.862 | 24.862 | 24.862 | 0.0 | 91.45 Neigh | 0.59624 | 0.59624 | 0.59624 | 0.0 | 2.19 Comm | 0.44677 | 0.44677 | 0.44677 | 0.0 | 1.64 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.01 Other | | 1.279 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 111775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111775 -211.68241 -211.68241 11.411756 -32.493713 -4.3302799 71.059262 -211.68241 0 111800 -211.68275 -211.68275 -0.56653781 -1.2041894 -0.62622167 0.13079762 -211.68275 0 111900 -211.68278 -211.68278 0.45288142 0.12126946 -0.2710147 1.5083895 -211.68278 0 112000 -211.68278 -211.68278 0.024029021 0.1195048 0.16765033 -0.21506806 -211.68278 0 112100 -211.68278 -211.68278 -0.032077563 -0.023155214 -0.014996624 -0.05808085 -211.68278 0 112200 -211.68278 -211.68278 0.00076189342 -0.00055432792 -1.3425183e-05 0.0028534334 -211.68278 0 112300 -211.68278 -211.68278 0.0017819719 0.0018742989 0.0037064268 -0.00023481004 -211.68278 0 112400 -211.68278 -211.68278 0.00010317111 0.00090076325 -0.000292095 -0.00029915493 -211.68278 0 112500 -211.68278 -211.68278 0.00027042961 0.00026886137 0.00026866251 0.00027376494 -211.68278 0 112556 -211.68278 -211.68278 1.729578e-06 1.5390581e-06 1.8283386e-06 1.8213373e-06 -211.68278 0 Loop time of 24.0711 on 1 procs for 781 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 = -211.68241107 -211.682779313 -211.682779313 Force two-norm initial, final = 0.25 2.65859e-08 Force max component initial, final = 0.223079 5.74016e-09 Final line search alpha, max atom move = 0.5 2.87008e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.359 | 22.359 | 22.359 | 0.0 | 92.89 Neigh | 0.32994 | 0.32994 | 0.32994 | 0.0 | 1.37 Comm | 0.30108 | 0.30108 | 0.30108 | 0.0 | 1.25 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.09 Other | | 1.058 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112556 -211.66811 -211.66811 6.7795205 -17.439183 -2.1262783 39.904023 -211.66811 0 112600 -211.66822 -211.66822 2.2359944 4.2184785 3.4197744 -0.93026991 -211.66822 0 112700 -211.66822 -211.66822 0.00072529958 -0.22061363 0.44814697 -0.22535744 -211.66822 0 112800 -211.66822 -211.66822 0.2824244 0.25678146 0.32754719 0.26294455 -211.66822 0 112900 -211.66822 -211.66822 -0.2169494 -0.19430009 -0.1835213 -0.27302681 -211.66822 0 113000 -211.66822 -211.66822 0.016892488 0.098311074 -0.0089214306 -0.03871218 -211.66822 0 113100 -211.66822 -211.66822 -0.00013961352 -0.0021972477 0.00092844345 0.00084996365 -211.66822 0 113200 -211.66822 -211.66822 -0.012544481 0.009207572 -0.01817831 -0.028662704 -211.66822 0 113300 -211.66822 -211.66822 -3.0943241e-06 2.7090487e-06 -1.2028735e-05 3.6713947e-08 -211.66822 0 113400 -211.66822 -211.66822 1.0614856e-08 7.2740245e-08 -1.6799051e-07 1.2709483e-07 -211.66822 0 113500 -211.66822 -211.66822 4.0637755e-08 6.1322351e-08 3.9419436e-08 2.1171479e-08 -211.66822 0 113600 -211.66822 -211.66822 1.3330718e-11 6.5719502e-10 2.2582913e-09 -2.8754942e-09 -211.66822 0 113700 -211.66822 -211.66822 -3.1350184e-10 -2.21526e-11 -1.8379595e-09 9.196066e-10 -211.66822 0 113726 -211.66822 -211.66822 7.9146979e-11 -1.1159778e-10 2.6371435e-11 3.2266728e-10 -211.66822 0 Loop time of 35.8999 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 = -211.668111424 -211.668220635 -211.668220635 Force two-norm initial, final = 0.13913 1.8321e-12 Force max component initial, final = 0.125285 1.01304e-12 Final line search alpha, max atom move = 1 1.01304e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.605 | 33.605 | 33.605 | 0.0 | 93.61 Neigh | 0.26525 | 0.26525 | 0.26525 | 0.0 | 0.74 Comm | 0.44985 | 0.44985 | 0.44985 | 0.0 | 1.25 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.023317 | 0.023317 | 0.023317 | 0.0 | 0.06 Other | | 1.556 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 113726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113726 -211.66702 -211.66702 2.1179346 -1.2531012 2.1721933 5.4347115 -211.66702 0 113800 -211.66703 -211.66703 0.10973515 -0.12234328 0.29493208 0.15661664 -211.66703 0 113900 -211.66703 -211.66703 -0.0066399045 -0.3435066 0.45584602 -0.13225913 -211.66703 0 114000 -211.66703 -211.66703 -0.071942091 -0.12276878 -0.25451499 0.16145749 -211.66703 0 114100 -211.66703 -211.66703 0.072917695 0.056256545 0.03420091 0.12829563 -211.66703 0 114172 -211.66703 -211.66703 -0.00075634904 -0.0098658767 0.0037996871 0.0037971425 -211.66703 0 Loop time of 13.6217 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.667023444 -211.667032942 -211.667032942 Force two-norm initial, final = 0.0199352 3.87676e-05 Force max component initial, final = 0.0170642 3.0978e-05 Final line search alpha, max atom move = 1 3.0978e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 93.61 Neigh | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.16 Comm | 0.25942 | 0.25942 | 0.25942 | 0.0 | 1.90 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.01 Other | | 0.587 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114172 -211.6792 -211.6792 -4.8686247 11.201966 6.2382796 -32.04612 -211.6792 0 114200 -211.67926 -211.67926 0.50098499 1.3922284 -1.7873278 1.8980543 -211.67926 0 114300 -211.67927 -211.67927 -0.12380766 0.019952469 -0.4507039 0.059328437 -211.67927 0 114400 -211.67927 -211.67927 0.10972005 0.082490613 0.16215959 0.084509947 -211.67927 0 114500 -211.67927 -211.67927 0.087643253 0.13732255 -0.029971723 0.15557893 -211.67927 0 114600 -211.67927 -211.67927 -0.066187659 0.053411427 0.020440433 -0.27241484 -211.67927 0 114700 -211.67927 -211.67927 -0.035283722 -0.030173724 -0.037684348 -0.037993094 -211.67927 0 114800 -211.67927 -211.67927 -0.0019288695 -0.0010778807 -0.0005075133 -0.0042012145 -211.67927 0 114900 -211.67927 -211.67927 0.011701689 0.009813266 0.0098097144 0.015482088 -211.67927 0 115000 -211.67927 -211.67927 -0.00089941408 -0.00071260327 -3.0521215e-05 -0.0019551177 -211.67927 0 115100 -211.67927 -211.67927 -0.00035387997 -0.001367417 -0.00096339129 0.0012691683 -211.67927 0 115200 -211.67927 -211.67927 0.00030011928 0.00036830982 0.00030206172 0.00022998629 -211.67927 0 115300 -211.67927 -211.67927 6.21228e-05 9.0807832e-05 3.8716757e-05 5.684381e-05 -211.67927 0 115400 -211.67927 -211.67927 -1.0673542e-05 -2.2100879e-06 -1.9548783e-05 -1.0261755e-05 -211.67927 0 115500 -211.67927 -211.67927 2.890236e-06 6.9506449e-06 -8.4780661e-07 2.5678696e-06 -211.67927 0 115600 -211.67927 -211.67927 -1.3122201e-06 -1.1455973e-06 -1.4622443e-06 -1.3288188e-06 -211.67927 0 115700 -211.67927 -211.67927 4.7268436e-10 3.3938235e-10 -1.9541864e-10 1.2740894e-09 -211.67927 0 115800 -211.67927 -211.67927 -1.9876263e-09 -3.6772528e-09 -3.6345609e-10 -1.92217e-09 -211.67927 0 115806 -211.67927 -211.67927 -2.5530713e-10 2.2210881e-09 -3.1287447e-09 1.4173518e-10 -211.67927 0 Loop time of 50.3365 on 1 procs for 1634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.67919556 -211.679274266 -211.679274266 Force two-norm initial, final = 0.11034 1.23932e-11 Force max component initial, final = 0.100621 9.82346e-12 Final line search alpha, max atom move = 1 9.82346e-12 Iterations, force evaluations = 1634 3267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.705 | 46.705 | 46.705 | 0.0 | 92.79 Neigh | 0.60228 | 0.60228 | 0.60228 | 0.0 | 1.20 Comm | 0.88984 | 0.88984 | 0.88984 | 0.0 | 1.77 Output | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.00 Modify | 0.0041425 | 0.0041425 | 0.0041425 | 0.0 | 0.01 Other | | 2.134 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115806 -211.7044 -211.7044 -8.9031174 28.11643 8.2422816 -63.068063 -211.7044 0 115900 -211.70469 -211.70469 1.4426489 1.4858365 0.21357878 2.6285313 -211.70469 0 116000 -211.7047 -211.7047 -0.11776419 -0.00017437366 -0.20711221 -0.14600598 -211.7047 0 116100 -211.7047 -211.7047 -0.056568794 -0.064158026 -0.030524611 -0.075023746 -211.7047 0 116200 -211.7047 -211.7047 5.7802456e-05 -0.0030238065 -0.00069847422 0.0038956881 -211.7047 0 116205 -211.7047 -211.7047 -6.5562694e-06 -0.00019739132 -6.9145243e-05 0.00024686776 -211.7047 0 Loop time of 12.5049 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.704396202 -211.704695529 -211.704695529 Force two-norm initial, final = 0.222209 3.89049e-06 Force max component initial, final = 0.198016 7.75141e-07 Final line search alpha, max atom move = 1 7.75141e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.445 | 11.445 | 11.445 | 0.0 | 91.52 Neigh | 0.3083 | 0.3083 | 0.3083 | 0.0 | 2.47 Comm | 0.1866 | 0.1866 | 0.1866 | 0.0 | 1.49 Output | 0.020523 | 0.020523 | 0.020523 | 0.0 | 0.16 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.01 Other | | 0.5437 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 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 = 39 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 : 116205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116205 -211.7422 -211.7422 -16.526372 39.415871 6.6480524 -95.643039 -211.7422 0 116300 -211.74288 -211.74288 -0.7060994 -2.1761606 0.53692513 -0.47906269 -211.74288 0 116400 -211.74289 -211.74289 -0.068512876 -0.26735097 0.11556788 -0.053755541 -211.74289 0 116500 -211.74289 -211.74289 -0.048304862 -0.23386498 0.017715899 0.071234495 -211.74289 0 116600 -211.74289 -211.74289 0.010343718 -0.035466135 0.036429272 0.030068018 -211.74289 0 116700 -211.74289 -211.74289 0.0045252898 0.01627878 -0.0070158216 0.0043129114 -211.74289 0 116800 -211.74289 -211.74289 0.0016949992 0.0051190101 -0.00082979998 0.00079578759 -211.74289 0 116900 -211.74289 -211.74289 0.00024030736 0.00028820898 0.00037828938 5.4423725e-05 -211.74289 0 116978 -211.74289 -211.74289 -3.5692413e-07 -1.5502435e-06 -9.6278813e-07 1.4422592e-06 -211.74289 0 Loop time of 24.0667 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 = -211.742199116 -211.742888389 -211.742888389 Force two-norm initial, final = 0.331192 9.78082e-08 Force max component initial, final = 0.300267 2.4491e-08 Final line search alpha, max atom move = 0.5 1.22455e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.012 | 22.012 | 22.012 | 0.0 | 91.46 Neigh | 0.66596 | 0.66596 | 0.66596 | 0.0 | 2.77 Comm | 0.37697 | 0.37697 | 0.37697 | 0.0 | 1.57 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.01 Other | | 1.009 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 116978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116978 -211.79195 -211.79195 -21.748457 51.011007 7.7805821 -124.03696 -211.79195 0 117000 -211.793 -211.793 0.88253375 1.0671561 -0.51706822 2.0975133 -211.793 0 117100 -211.79311 -211.79311 0.78474541 0.78107259 0.39068697 1.1824767 -211.79311 0 117200 -211.79312 -211.79312 -0.26046007 0.16040696 -0.54642466 -0.39536252 -211.79312 0 117300 -211.79312 -211.79312 -0.21906268 -0.23126166 -0.2732207 -0.15270567 -211.79312 0 117400 -211.79312 -211.79312 -0.004586054 -0.005177939 0.011054436 -0.019634659 -211.79312 0 117500 -211.79312 -211.79312 -0.019803643 -0.025928393 -0.014344748 -0.019137787 -211.79312 0 117600 -211.79312 -211.79312 -0.011387594 -0.0066089234 -0.012530685 -0.015023175 -211.79312 0 117700 -211.79312 -211.79312 0.0045593931 0.012635602 0.0017134844 -0.00067090754 -211.79312 0 117800 -211.79312 -211.79312 -0.0083047087 -0.0082811696 -0.003738209 -0.012894748 -211.79312 0 117900 -211.79312 -211.79312 -0.0010805921 0.0032182193 -0.003387241 -0.0030727546 -211.79312 0 118000 -211.79312 -211.79312 0.0026523816 0.0021855485 0.0040143662 0.0017572302 -211.79312 0 118100 -211.79312 -211.79312 0.00020451462 -0.003402353 0.0016129499 0.002402947 -211.79312 0 118200 -211.79312 -211.79312 1.6922999e-07 -2.903104e-06 -1.2878089e-06 4.6986029e-06 -211.79312 0 118293 -211.79312 -211.79312 2.0583733e-08 4.2597919e-08 4.035807e-08 -2.1204789e-08 -211.79312 0 Loop time of 41.2075 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.791953276 -211.793121198 -211.793121198 Force two-norm initial, final = 0.429253 2.76623e-10 Force max component initial, final = 0.38935 1.33667e-10 Final line search alpha, max atom move = 1 1.33667e-10 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.926 | 37.926 | 37.926 | 0.0 | 92.04 Neigh | 0.90316 | 0.90316 | 0.90316 | 0.0 | 2.19 Comm | 0.74859 | 0.74859 | 0.74859 | 0.0 | 1.82 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.00 Modify | 0.003263 | 0.003263 | 0.003263 | 0.0 | 0.01 Other | | 1.625 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 118293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118293 -211.85265 -211.85265 -26.012428 58.308087 11.621865 -147.96724 -211.85265 0 118300 -211.8538 -211.8538 5.1211308 -3.5439152 7.2671453 11.640162 -211.8538 0 118400 -211.85436 -211.85436 0.63988199 -1.4398957 0.30471037 3.0548313 -211.85436 0 118500 -211.85439 -211.85439 -0.13453737 -0.010575158 -0.28421439 -0.10882257 -211.85439 0 118600 -211.85439 -211.85439 -0.12925171 -0.32186214 0.10695122 -0.1728442 -211.85439 0 118700 -211.85439 -211.85439 0.030271786 0.13206003 -0.16521537 0.1239707 -211.85439 0 118800 -211.85439 -211.85439 -0.0018275417 -0.0016508488 0.00543245 -0.0092642265 -211.85439 0 118900 -211.85439 -211.85439 -0.0026696755 -0.0070776102 -0.00184146 0.00091004365 -211.85439 0 119000 -211.85439 -211.85439 -0.00011413188 -0.00011102922 -0.00011242094 -0.00011894549 -211.85439 0 119069 -211.85439 -211.85439 -6.5696602e-05 -0.00014015399 -1.8014695e-05 -3.8921121e-05 -211.85439 0 Loop time of 24.5845 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 = -211.852648329 -211.854388838 -211.854388838 Force two-norm initial, final = 0.509776 5.38487e-07 Force max component initial, final = 0.464377 4.3967e-07 Final line search alpha, max atom move = 1 4.3967e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.486 | 22.486 | 22.486 | 0.0 | 91.46 Neigh | 0.66209 | 0.66209 | 0.66209 | 0.0 | 2.69 Comm | 0.37 | 0.37 | 0.37 | 0.0 | 1.51 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0020995 | 0.0020995 | 0.0020995 | 0.0 | 0.01 Other | | 1.064 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 119069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119069 -211.92296 -211.92296 -29.961744 65.880996 15.561928 -171.32816 -211.92296 0 119100 -211.92505 -211.92505 2.7752949 -0.43165216 5.5427783 3.2147587 -211.92505 0 119200 -211.92525 -211.92525 -1.8213873 -2.6492053 0.78032267 -3.5952794 -211.92525 0 119300 -211.92528 -211.92528 -0.033285512 0.015932629 -0.0029585388 -0.11283063 -211.92528 0 119400 -211.92528 -211.92528 -0.16214385 0.11849703 -0.26704866 -0.33787991 -211.92528 0 119500 -211.92528 -211.92528 0.073072352 0.095971362 0.039426125 0.08381957 -211.92528 0 119600 -211.92528 -211.92528 -0.0043621171 -0.0056925883 -0.008977829 0.0015840661 -211.92528 0 119700 -211.92528 -211.92528 2.7046992e-05 -0.00066826599 0.0014209495 -0.00067154255 -211.92528 0 119800 -211.92528 -211.92528 -0.00018186848 2.8667732e-06 -0.00036365448 -0.00018481774 -211.92528 0 119900 -211.92528 -211.92528 -9.0058388e-09 -2.5219469e-09 8.9417492e-09 -3.3437319e-08 -211.92528 0 119947 -211.92528 -211.92528 1.0163162e-08 2.4474122e-08 5.5814184e-08 -4.9798819e-08 -211.92528 0 Loop time of 27.7338 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 = -211.922960876 -211.925277653 -211.925277653 Force two-norm initial, final = 0.588594 2.47577e-10 Force max component initial, final = 0.537564 1.7509e-10 Final line search alpha, max atom move = 1 1.7509e-10 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.13 | 25.13 | 25.13 | 0.0 | 90.61 Neigh | 0.98145 | 0.98145 | 0.98145 | 0.0 | 3.54 Comm | 0.42409 | 0.42409 | 0.42409 | 0.0 | 1.53 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.08 Other | | 1.175 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 119947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119947 -212.00091 -212.00091 -31.309367 68.503636 21.430719 -183.86246 -212.00091 0 120000 -212.00347 -212.00347 -0.13282713 -11.741127 4.7412547 6.6013905 -212.00347 0 120100 -212.0037 -212.0037 0.33407017 -1.0211353 2.1942789 -0.1709331 -212.0037 0 120200 -212.00372 -212.00372 -0.016622371 -0.010778649 -1.1493872 1.1102988 -212.00372 0 120300 -212.00372 -212.00372 0.11618456 -1.2113664 0.077179198 1.4827409 -212.00372 0 120400 -212.00372 -212.00372 0.017551511 0.073776819 -0.0033438061 -0.01777848 -212.00372 0 120500 -212.00372 -212.00372 0.014159166 0.027419474 0.0021932128 0.012864811 -212.00372 0 120600 -212.00372 -212.00372 0.0069718873 0.005004209 0.011980674 0.0039307792 -212.00372 0 120700 -212.00372 -212.00372 -0.00014749028 0.0016813248 0.0016520915 -0.0037758871 -212.00372 0 120800 -212.00372 -212.00372 6.5045603e-07 -9.0602749e-06 2.1050001e-05 -1.0038358e-05 -212.00372 0 120900 -212.00372 -212.00372 1.6749383e-07 1.3062379e-06 1.3549471e-06 -2.1587036e-06 -212.00372 0 120918 -212.00372 -212.00372 5.8406811e-07 5.9306599e-07 6.5449865e-07 5.0463968e-07 -212.00372 0 Loop time of 30.9225 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 = -212.000906131 -212.00372039 -212.00372039 Force two-norm initial, final = 0.631008 3.19591e-09 Force max component initial, final = 0.57674 2.05259e-09 Final line search alpha, max atom move = 1 2.05259e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.512 | 27.512 | 27.512 | 0.0 | 88.97 Neigh | 1.4831 | 1.4831 | 1.4831 | 0.0 | 4.80 Comm | 0.47864 | 0.47864 | 0.47864 | 0.0 | 1.55 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0025887 | 0.0025887 | 0.0025887 | 0.0 | 0.01 Other | | 1.446 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 120918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120918 -212.08394 -212.08394 -32.655952 66.875021 28.218496 -193.06137 -212.08394 0 121000 -212.087 -212.087 1.1322362 1.1146734 2.251057 0.030978201 -212.087 0 121100 -212.08712 -212.08712 -0.58918994 -3.198326 0.75992453 0.67083169 -212.08712 0 121200 -212.08713 -212.08713 -0.87757332 -0.41123693 -0.35405182 -1.8674312 -212.08713 0 121300 -212.08713 -212.08713 -0.049514836 -0.024671254 -0.086277444 -0.037595811 -212.08713 0 121400 -212.08713 -212.08713 0.26098468 0.40144751 0.24453328 0.13697326 -212.08713 0 121500 -212.08713 -212.08713 -0.011298448 0.00034576781 -0.009655611 -0.024585502 -212.08713 0 121600 -212.08713 -212.08713 -0.0057328423 -0.029727075 -0.0061684327 0.018696981 -212.08713 0 121616 -212.08713 -212.08713 2.7661311e-06 0.0002034482 -0.0018964203 0.0017012705 -212.08713 0 Loop time of 22.6312 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 = -212.083944133 -212.087132264 -212.087132264 Force two-norm initial, final = 0.659503 1.35125e-05 Force max component initial, final = 0.605432 5.94562e-06 Final line search alpha, max atom move = 1 5.94562e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.828 | 19.828 | 19.828 | 0.0 | 87.61 Neigh | 1.1858 | 1.1858 | 1.1858 | 0.0 | 5.24 Comm | 0.56799 | 0.56799 | 0.56799 | 0.0 | 2.51 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0018635 | 0.0018635 | 0.0018635 | 0.0 | 0.01 Other | | 1.047 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 146 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 : 121616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121616 -212.16897 -212.16897 -32.235983 60.686481 36.093658 -193.48809 -212.16897 0 121700 -212.17221 -212.17221 -0.74851345 -0.29003058 -0.4694823 -1.4860275 -212.17221 0 121800 -212.17227 -212.17227 0.29162093 0.94383684 -0.010403023 -0.058571023 -212.17227 0 121900 -212.17228 -212.17228 0.10011939 -0.34587126 0.83385401 -0.18762458 -212.17228 0 122000 -212.17228 -212.17228 -0.009338169 0.0060720152 -0.0075885393 -0.026497983 -212.17228 0 122100 -212.17228 -212.17228 0.013966962 -0.0054981304 -0.016771758 0.064170775 -212.17228 0 122200 -212.17228 -212.17228 8.8662154e-07 -0.00078269876 -0.0012007454 0.0019861041 -212.17228 0 122300 -212.17228 -212.17228 0.00023578469 0.00035511833 -0.001064179 0.0014164148 -212.17228 0 122386 -212.17228 -212.17228 3.800242e-07 1.8941193e-07 4.232801e-07 5.2738056e-07 -212.17228 0 Loop time of 24.3571 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.168973432 -212.172276817 -212.172276817 Force two-norm initial, final = 0.65883 8.08887e-08 Force max component initial, final = 0.606599 1.78217e-08 Final line search alpha, max atom move = 0.5 8.91084e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.092 | 22.092 | 22.092 | 0.0 | 90.70 Neigh | 0.94028 | 0.94028 | 0.94028 | 0.0 | 3.86 Comm | 0.28377 | 0.28377 | 0.28377 | 0.0 | 1.17 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.03873 | 0.03873 | 0.03873 | 0.0 | 0.16 Other | | 1.002 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122386 -212.25217 -212.25217 -32.958393 48.169185 40.935187 -187.97955 -212.25217 0 122400 -212.25456 -212.25456 -8.1600258 3.3662986 -13.716724 -14.129652 -212.25456 0 122500 -212.25534 -212.25534 -1.2261715 -3.9609687 3.6861816 -3.4037274 -212.25534 0 122600 -212.25535 -212.25535 -0.32813821 0.015457311 -0.58107671 -0.41879524 -212.25535 0 122700 -212.25536 -212.25536 -0.06462212 -0.087527922 -0.085901684 -0.020436755 -212.25536 0 122800 -212.25536 -212.25536 0.0079068997 -0.021869682 -0.0052630822 0.050853463 -212.25536 0 122900 -212.25536 -212.25536 -0.0026902186 -0.0034139656 -0.0020512656 -0.0026054248 -212.25536 0 123000 -212.25536 -212.25536 -1.8478033e-05 -5.8919606e-05 -2.5208456e-06 6.006354e-06 -212.25536 0 123022 -212.25536 -212.25536 -0.00051578987 -0.00052374363 -0.00077832495 -0.00024530105 -212.25536 0 Loop time of 20.2432 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 = -212.252170765 -212.255355546 -212.255355546 Force two-norm initial, final = 0.634486 3.06398e-06 Force max component initial, final = 0.589174 2.43873e-06 Final line search alpha, max atom move = 1 2.43873e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.995 | 17.995 | 17.995 | 0.0 | 88.89 Neigh | 1.1619 | 1.1619 | 1.1619 | 0.0 | 5.74 Comm | 0.25306 | 0.25306 | 0.25306 | 0.0 | 1.25 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 0.01 Other | | 0.8315 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 123022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123022 -212.3295 -212.3295 -28.986294 32.478481 51.70116 -171.13852 -212.3295 0 123100 -212.33209 -212.33209 3.6983174 2.230363 5.6114637 3.2531254 -212.33209 0 123200 -212.33224 -212.33224 -1.2704674 -1.640545 -0.86804682 -1.3028106 -212.33224 0 123300 -212.33225 -212.33225 0.010566354 0.036369083 0.046726333 -0.051396355 -212.33225 0 123400 -212.33225 -212.33225 -0.0095850695 -0.021411872 -0.013177887 0.0058345503 -212.33225 0 123500 -212.33225 -212.33225 -0.01804947 -0.022429716 -0.021053267 -0.010665427 -212.33225 0 123600 -212.33225 -212.33225 5.0324193e-05 0.0009558078 0.00019548776 -0.001000323 -212.33225 0 123700 -212.33225 -212.33225 7.2819594e-05 -2.8127601e-05 -9.5748141e-06 0.0002561612 -212.33225 0 123800 -212.33225 -212.33225 6.3526105e-07 -4.1505899e-06 3.678267e-06 2.378106e-06 -212.33225 0 123900 -212.33225 -212.33225 -3.4341721e-09 7.3579222e-09 -2.6139158e-09 -1.5046523e-08 -212.33225 0 124000 -212.33225 -212.33225 -5.1631675e-11 5.6797746e-10 7.854226e-11 -8.0141475e-10 -212.33225 0 124018 -212.33225 -212.33225 -2.0878735e-10 5.8488459e-09 -2.7438027e-09 -3.7314053e-09 -212.33225 0 Loop time of 31.6791 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.329496859 -212.332245956 -212.332245956 Force two-norm initial, final = 0.581304 2.44174e-11 Force max component initial, final = 0.536252 1.83197e-11 Final line search alpha, max atom move = 1 1.83197e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.721 | 28.721 | 28.721 | 0.0 | 90.66 Neigh | 0.92884 | 0.92884 | 0.92884 | 0.0 | 2.93 Comm | 0.55682 | 0.55682 | 0.55682 | 0.0 | 1.76 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.0026507 | 0.0026507 | 0.0026507 | 0.0 | 0.01 Other | | 1.47 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 158 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124018 -212.3967 -212.3967 -24.560628 11.427987 62.150077 -147.25995 -212.3967 0 124100 -212.39865 -212.39865 1.8278326 3.9620572 3.120627 -1.5991865 -212.39865 0 124200 -212.39877 -212.39877 -2.5736663 -0.98860879 -3.9859465 -2.7464434 -212.39877 0 124300 -212.39878 -212.39878 0.13806873 -0.17606491 0.39922368 0.19104744 -212.39878 0 124400 -212.39878 -212.39878 -0.15736458 -0.12282768 -0.39838654 0.049120488 -212.39878 0 124500 -212.39878 -212.39878 -0.054236097 0.068524986 -0.11587183 -0.11536145 -212.39878 0 124600 -212.39878 -212.39878 0.0041969775 -0.0043823355 0.0054668333 0.011506435 -212.39878 0 124700 -212.39878 -212.39878 -0.00040413688 -0.0047149092 -0.0095498842 0.013052383 -212.39878 0 124800 -212.39878 -212.39878 0.00020230438 0.00089372947 0.00013712049 -0.00042393681 -212.39878 0 124900 -212.39878 -212.39878 9.607938e-05 0.00056400974 0.00017409134 -0.00044986294 -212.39878 0 125000 -212.39878 -212.39878 2.7518118e-05 9.1199732e-06 -0.00020823022 0.0002816646 -212.39878 0 125100 -212.39878 -212.39878 6.551423e-06 8.7046937e-06 7.5338339e-06 3.4157414e-06 -212.39878 0 125112 -212.39878 -212.39878 -1.5164784e-06 -1.5874865e-06 -1.4140155e-06 -1.5479331e-06 -212.39878 0 Loop time of 34.7761 on 1 procs for 1094 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 = -212.396695992 -212.398782182 -212.398782182 Force two-norm initial, final = 0.512158 4.22534e-08 Force max component initial, final = 0.461325 8.0418e-09 Final line search alpha, max atom move = 0.5 4.0209e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.57 | 31.57 | 31.57 | 0.0 | 90.78 Neigh | 1.285 | 1.285 | 1.285 | 0.0 | 3.70 Comm | 0.51541 | 0.51541 | 0.51541 | 0.0 | 1.48 Output | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.06 Modify | 0.0029247 | 0.0029247 | 0.0029247 | 0.0 | 0.01 Other | | 1.382 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 160 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 : 125112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125112 -212.45013 -212.45013 -16.489921 -10.073048 69.200238 -108.59695 -212.45013 0 125200 -212.4514 -212.4514 -0.42361467 1.6333628 -2.7596742 -0.14453256 -212.4514 0 125300 -212.45141 -212.45141 0.067772344 -0.18728023 0.18312779 0.20746947 -212.45141 0 125400 -212.45141 -212.45141 0.10112435 0.24498011 0.10442462 -0.046031687 -212.45141 0 125500 -212.45141 -212.45141 -0.038116024 -0.042402432 -0.01286451 -0.059081131 -212.45141 0 125600 -212.45141 -212.45141 -0.011679942 -0.034304444 -0.0084597345 0.0077243526 -212.45141 0 125700 -212.45141 -212.45141 -0.00078780881 -0.0042653247 0.0022337206 -0.00033182229 -212.45141 0 125731 -212.45141 -212.45141 0.00010900359 -2.2710341e-05 0.00049291264 -0.00014319154 -212.45141 0 Loop time of 19.6903 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.450131977 -212.451408185 -212.451408185 Force two-norm initial, final = 0.412431 1.68113e-06 Force max component initial, final = 0.340141 1.5433e-06 Final line search alpha, max atom move = 1 1.5433e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.555 | 17.555 | 17.555 | 0.0 | 89.16 Neigh | 0.90419 | 0.90419 | 0.90419 | 0.0 | 4.59 Comm | 0.36842 | 0.36842 | 0.36842 | 0.0 | 1.87 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.01 Other | | 0.8604 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 125731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125731 -212.48718 -212.48718 -10.966733 -34.090455 77.873246 -76.682989 -212.48718 0 125800 -212.4878 -212.4878 -3.3579002 -4.4447802 -5.0220231 -0.60689719 -212.4878 0 125900 -212.48783 -212.48783 -0.059264655 0.035526765 -0.43095476 0.21763403 -212.48783 0 126000 -212.48783 -212.48783 0.3758636 0.062120465 0.40336493 0.66210542 -212.48783 0 126100 -212.48783 -212.48783 0.01311918 0.0080101147 0.049125957 -0.017778533 -212.48783 0 126200 -212.48783 -212.48783 0.006350316 0.0093398233 -0.0007532865 0.010464411 -212.48783 0 126300 -212.48783 -212.48783 -0.00046785958 0.018248761 0.0090076078 -0.028659947 -212.48783 0 126400 -212.48783 -212.48783 -0.0004253271 -0.0016894801 0.0015798287 -0.0011663299 -212.48783 0 126449 -212.48783 -212.48783 -1.7312942e-06 9.2472022e-07 -2.6551447e-06 -3.4634579e-06 -212.48783 0 Loop time of 22.443 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.487175905 -212.487827934 -212.487827934 Force two-norm initial, final = 0.362847 8.28539e-07 Force max component initial, final = 0.243878 2.33902e-07 Final line search alpha, max atom move = 0.5 1.16951e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 91.56 Neigh | 0.55408 | 0.55408 | 0.55408 | 0.0 | 2.47 Comm | 0.34887 | 0.34887 | 0.34887 | 0.0 | 1.55 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.01 Other | | 0.9884 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 126449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126449 -212.50716 -212.50716 -2.8026493 -53.711138 83.003524 -37.700334 -212.50716 0 126500 -212.50738 -212.50738 -1.8748076 -5.2013443 2.2771105 -2.700189 -212.50738 0 126600 -212.50739 -212.50739 -0.073319862 -0.42800259 -0.68040669 0.88844969 -212.50739 0 126700 -212.50739 -212.50739 -0.11765623 0.05367836 -0.11536615 -0.29128089 -212.50739 0 126800 -212.50739 -212.50739 0.0039766912 -0.0020397913 -0.019565832 0.033535697 -212.50739 0 126900 -212.50739 -212.50739 -0.0046199556 0.10693946 0.11271017 -0.2335095 -212.50739 0 127000 -212.50739 -212.50739 -0.0067815948 -0.009203151 -0.0097968974 -0.0013447359 -212.50739 0 127072 -212.50739 -212.50739 -0.0027206381 0.00079876429 -0.0015736777 -0.0073870009 -212.50739 0 Loop time of 19.4299 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 = -212.50715937 -212.507393766 -212.507393766 Force two-norm initial, final = 0.332714 2.38752e-05 Force max component initial, final = 0.259927 2.31347e-05 Final line search alpha, max atom move = 1 2.31347e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.702 | 17.702 | 17.702 | 0.0 | 91.11 Neigh | 0.43229 | 0.43229 | 0.43229 | 0.0 | 2.22 Comm | 0.35184 | 0.35184 | 0.35184 | 0.0 | 1.81 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.01 Other | | 0.9417 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127072 -212.51123 -212.51123 1.4296652 -74.978757 85.125037 -5.8572842 -212.51123 0 127100 -212.51133 -212.51133 0.017706074 0.0039843952 -0.021037447 0.070171275 -212.51133 0 127200 -212.51134 -212.51134 0.27620659 0.29805647 0.02328676 0.50727653 -212.51134 0 127300 -212.51134 -212.51134 0.0014668425 0.0014710049 -0.0011768814 0.0041064041 -212.51134 0 127400 -212.51134 -212.51134 0.00029601915 0.0013731955 -0.00044228476 -4.2853279e-05 -212.51134 0 127500 -212.51134 -212.51134 -2.0272463e-08 -6.8751901e-08 1.1556066e-08 -3.6215532e-09 -212.51134 0 127528 -212.51134 -212.51134 5.1694298e-07 1.0892595e-06 9.3016607e-07 -4.6859664e-07 -212.51134 0 Loop time of 13.88 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.51123308 -212.511335244 -212.511335244 Force two-norm initial, final = 0.355789 4.7268e-09 Force max component initial, final = 0.266563 3.41215e-09 Final line search alpha, max atom move = 1 3.41215e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.174 | 13.174 | 13.174 | 0.0 | 94.92 Neigh | 0.0057991 | 0.0057991 | 0.0057991 | 0.0 | 0.04 Comm | 0.19529 | 0.19529 | 0.19529 | 0.0 | 1.41 Output | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.15 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.4828 | | | 3.48 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: 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 = 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 : 127528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127528 -212.49981 -212.49981 2.6718432 -1.8084621 -14.893791 24.717782 -212.49981 0 127600 -212.49987 -212.49987 -0.19225474 -0.26142393 0.18854191 -0.50388219 -212.49987 0 127700 -212.49987 -212.49987 0.02001641 0.083458746 -0.18287273 0.15946321 -212.49987 0 127800 -212.49987 -212.49987 0.14602459 0.19287448 -0.015085011 0.2602843 -212.49987 0 127900 -212.49987 -212.49987 0.14002268 0.21888247 -0.25796014 0.45914571 -212.49987 0 128000 -212.49987 -212.49987 -0.0016854672 -0.012643091 0.009120369 -0.00153368 -212.49987 0 128100 -212.49987 -212.49987 -6.5544365e-05 -8.1996681e-05 -6.9354603e-05 -4.5281812e-05 -212.49987 0 128119 -212.49987 -212.49987 7.1822372e-07 -5.4677476e-06 6.8476579e-06 7.7476087e-07 -212.49987 0 Loop time of 18.1632 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.49980917 -212.499869709 -212.499869709 Force two-norm initial, final = 0.0922012 3.56374e-08 Force max component initial, final = 0.0774026 2.14448e-08 Final line search alpha, max atom move = 1 2.14448e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.835 | 16.835 | 16.835 | 0.0 | 92.69 Neigh | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.89 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 1.01 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.01 Other | | 0.9819 | | | 5.41 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 = 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 : 128119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128119 -212.48828 -212.48828 1.4166759 -93.675359 76.310765 21.614622 -212.48828 0 128200 -212.48844 -212.48844 -0.07884283 0.20439699 0.35293743 -0.79386292 -212.48844 0 128300 -212.48844 -212.48844 0.0060510431 0.049957366 -0.0019704033 -0.029833833 -212.48844 0 128400 -212.48844 -212.48844 0.049991282 0.022545475 0.083996406 0.043431966 -212.48844 0 128500 -212.48844 -212.48844 0.0024546191 -0.0031496222 0.018269148 -0.0077556687 -212.48844 0 128600 -212.48844 -212.48844 2.3230772e-06 -1.2504347e-05 -1.6708405e-05 3.6181983e-05 -212.48844 0 128641 -212.48844 -212.48844 -0.00014396995 0.00015719768 -0.00034848847 -0.00024061906 -212.48844 0 Loop time of 16.1053 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 = -212.48828069 -212.488440128 -212.488440128 Force two-norm initial, final = 0.384794 1.41677e-06 Force max component initial, final = 0.293345 1.09092e-06 Final line search alpha, max atom move = 1 1.09092e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 92.64 Neigh | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.70 Comm | 0.31986 | 0.31986 | 0.31986 | 0.0 | 1.99 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.7503 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 128641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128641 -212.46796 -212.46796 5.5698985 -97.95955 72.035688 42.633557 -212.46796 0 128700 -212.46823 -212.46823 -3.1429616 -3.0179623 -1.8900846 -4.5208379 -212.46823 0 128800 -212.46824 -212.46824 -0.16773038 -0.12354538 -0.10366913 -0.27597664 -212.46824 0 128900 -212.46824 -212.46824 0.1718401 0.19322636 0.051816806 0.27047713 -212.46824 0 129000 -212.46824 -212.46824 0.0012967108 0.012191106 -0.0052973974 -0.0030035757 -212.46824 0 129100 -212.46824 -212.46824 0.0050917768 0.0016218081 0.0032439434 0.010409579 -212.46824 0 129200 -212.46824 -212.46824 0.0028769249 0.0020139386 0.0041918393 0.0024249968 -212.46824 0 129300 -212.46824 -212.46824 2.8268257e-06 2.2877529e-06 3.4064787e-06 2.7862457e-06 -212.46824 0 129400 -212.46824 -212.46824 6.3057407e-08 5.1164964e-08 5.5903853e-08 8.2103403e-08 -212.46824 0 129500 -212.46824 -212.46824 -5.126596e-10 2.0088289e-09 -4.448894e-09 9.0208624e-10 -212.46824 0 129540 -212.46824 -212.46824 9.3376105e-10 9.4357002e-10 1.4935935e-09 3.641196e-10 -212.46824 0 Loop time of 27.6267 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.467958005 -212.468243346 -212.468243346 Force two-norm initial, final = 0.404744 6.25827e-12 Force max component initial, final = 0.306763 4.67587e-12 Final line search alpha, max atom move = 1 4.67587e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.444 | 25.444 | 25.444 | 0.0 | 92.10 Neigh | 0.42732 | 0.42732 | 0.42732 | 0.0 | 1.55 Comm | 0.35034 | 0.35034 | 0.35034 | 0.0 | 1.27 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.08 Modify | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 0.01 Other | | 1.382 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 129540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129540 -212.44301 -212.44301 6.7644024 -93.404136 63.650515 50.046828 -212.44301 0 129600 -212.44335 -212.44335 1.8157022 1.666431 1.4803393 2.3003362 -212.44335 0 129700 -212.44337 -212.44337 -0.070260887 0.46179278 -0.10054247 -0.57203297 -212.44337 0 129800 -212.44337 -212.44337 0.023620585 -0.086085432 0.034881521 0.12206567 -212.44337 0 129900 -212.44337 -212.44337 -0.00067233719 -0.021718499 0.024727192 -0.0050257049 -212.44337 0 130000 -212.44337 -212.44337 -0.00052572328 -0.0097058631 0.0013120607 0.0068166326 -212.44337 0 130091 -212.44337 -212.44337 4.5464825e-06 3.2729303e-05 -8.0104877e-05 6.1015021e-05 -212.44337 0 Loop time of 17.321 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.443014209 -212.443369742 -212.443369742 Force two-norm initial, final = 0.389077 3.76544e-07 Force max component initial, final = 0.292508 2.508e-07 Final line search alpha, max atom move = 1 2.508e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.763 | 15.763 | 15.763 | 0.0 | 91.00 Neigh | 0.61585 | 0.61585 | 0.61585 | 0.0 | 3.56 Comm | 0.30048 | 0.30048 | 0.30048 | 0.0 | 1.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.017556 | 0.017556 | 0.017556 | 0.0 | 0.10 Other | | 0.6243 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 130091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130091 -212.41725 -212.41725 9.4437014 -86.188336 56.380801 58.138639 -212.41725 0 130100 -212.41753 -212.41753 -12.447907 -30.98545 9.9427644 -16.301034 -212.41753 0 130200 -212.41763 -212.41763 -0.16281207 -0.18775451 -0.92344569 0.62276399 -212.41763 0 130300 -212.41763 -212.41763 -0.12943473 -0.15901943 0.0030269276 -0.23231168 -212.41763 0 130400 -212.41763 -212.41763 -0.1228322 -0.18450776 -0.10265251 -0.081336334 -212.41763 0 130500 -212.41763 -212.41763 0.0026899554 -0.002027718 0.018473137 -0.0083755527 -212.41763 0 130600 -212.41763 -212.41763 0.00438919 0.0035532904 0.020453332 -0.010839052 -212.41763 0 130700 -212.41763 -212.41763 3.9736476e-05 0.00013422594 -8.75289e-06 -6.2636216e-06 -212.41763 0 130800 -212.41763 -212.41763 -2.0809671e-10 6.3178205e-06 3.6717308e-06 -9.9901756e-06 -212.41763 0 130900 -212.41763 -212.41763 -6.6941814e-09 -4.9291742e-09 -4.5272448e-09 -1.0626125e-08 -212.41763 0 131000 -212.41763 -212.41763 3.806254e-09 -9.6055882e-10 5.2810031e-09 7.0983179e-09 -212.41763 0 131042 -212.41763 -212.41763 1.4734791e-09 2.5713249e-09 -9.5643109e-11 1.9447555e-09 -212.41763 0 Loop time of 29.3463 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 = -212.417249508 -212.417626652 -212.417626652 Force two-norm initial, final = 0.372628 1.03995e-11 Force max component initial, final = 0.269922 8.05608e-12 Final line search alpha, max atom move = 1 8.05608e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.347 | 27.347 | 27.347 | 0.0 | 93.19 Neigh | 0.3803 | 0.3803 | 0.3803 | 0.0 | 1.30 Comm | 0.35824 | 0.35824 | 0.35824 | 0.0 | 1.22 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.08 Other | | 1.238 | | | 4.22 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: 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 = 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 : 131042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131042 -212.39376 -212.39376 9.7417703 -69.451712 44.880292 53.79673 -212.39376 0 131100 -212.39405 -212.39405 0.45826152 1.2675086 1.6759674 -1.5686914 -212.39405 0 131200 -212.39406 -212.39406 -0.0321812 0.034702622 0.17188365 -0.30312987 -212.39406 0 131300 -212.39406 -212.39406 0.017752928 0.03337954 0.002867183 0.017012062 -212.39406 0 131400 -212.39406 -212.39406 7.7678098e-06 0.0030671299 -0.0038175371 0.00077371068 -212.39406 0 131500 -212.39406 -212.39406 9.2273125e-07 2.7744181e-06 -1.021783e-06 1.0155587e-06 -212.39406 0 131574 -212.39406 -212.39406 7.4238078e-09 8.8340489e-09 4.1400404e-09 9.2973342e-09 -212.39406 0 Loop time of 16.4435 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 = -212.393755677 -212.394063061 -212.394063061 Force two-norm initial, final = 0.311223 4.78706e-11 Force max component initial, final = 0.21752 2.91163e-11 Final line search alpha, max atom move = 1 2.91163e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.086 | 15.086 | 15.086 | 0.0 | 91.74 Neigh | 0.44417 | 0.44417 | 0.44417 | 0.0 | 2.70 Comm | 0.24434 | 0.24434 | 0.24434 | 0.0 | 1.49 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.01 Other | | 0.6679 | | | 4.06 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: 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 = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131574 -212.37503 -212.37503 5.4162309 -54.268408 32.165983 38.351118 -212.37503 0 131600 -212.37519 -212.37519 1.601004 2.404168 3.8651046 -1.4662605 -212.37519 0 131700 -212.3752 -212.3752 0.033825993 -0.018063349 0.064915421 0.054625907 -212.3752 0 131800 -212.3752 -212.3752 -0.082569471 -0.041893323 -0.20918595 0.0033708626 -212.3752 0 131900 -212.3752 -212.3752 0.0034071408 0.019638261 0.00029150608 -0.0097083445 -212.3752 0 132000 -212.3752 -212.3752 -0.00046599724 -0.001699939 2.2647389e-05 0.00027929992 -212.3752 0 132100 -212.3752 -212.3752 -1.5258221e-05 0.00013483202 -0.00012976869 -5.0837988e-05 -212.3752 0 132200 -212.3752 -212.3752 -3.7172067e-07 -4.216929e-07 -4.0039007e-07 -2.9307903e-07 -212.3752 0 132300 -212.3752 -212.3752 2.0044349e-10 -4.3540385e-09 -3.0573318e-09 8.0127008e-09 -212.3752 0 132400 -212.3752 -212.3752 3.8241923e-09 2.9592802e-09 4.7167474e-09 3.7965493e-09 -212.3752 0 132424 -212.3752 -212.3752 4.1315467e-10 1.0544042e-09 2.0778146e-09 -1.8927548e-09 -212.3752 0 Loop time of 26.2353 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.375025822 -212.375204327 -212.375204327 Force two-norm initial, final = 0.233129 1.5252e-11 Force max component initial, final = 0.169978 6.50743e-12 Final line search alpha, max atom move = 1 6.50743e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.195 | 24.195 | 24.195 | 0.0 | 92.22 Neigh | 0.4234 | 0.4234 | 0.4234 | 0.0 | 1.61 Comm | 0.4572 | 0.4572 | 0.4572 | 0.0 | 1.74 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.022604 | 0.022604 | 0.022604 | 0.0 | 0.09 Other | | 1.136 | | | 4.33 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: 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 = 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 : 132424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132424 -212.36284 -212.36284 7.2658301 -29.938331 20.036817 31.699004 -212.36284 0 132500 -212.36291 -212.36291 0.95897993 1.8720507 0.53641905 0.46847006 -212.36291 0 132600 -212.36292 -212.36292 -0.5602016 -0.29502696 -0.55578371 -0.82979413 -212.36292 0 132700 -212.36292 -212.36292 0.29416223 0.28484158 0.47989016 0.11775497 -212.36292 0 132800 -212.36292 -212.36292 -0.0017506407 -0.048941595 0.054396013 -0.01070634 -212.36292 0 132900 -212.36292 -212.36292 -0.0040221426 -0.0019993592 -0.016393751 0.0063266819 -212.36292 0 133000 -212.36292 -212.36292 -0.00090826893 -0.023869599 -0.0025740498 0.023718842 -212.36292 0 133100 -212.36292 -212.36292 0.0028728962 0.00554341 0.00060259827 0.0024726802 -212.36292 0 133200 -212.36292 -212.36292 3.2544115e-06 1.5886166e-06 4.8818161e-07 7.6864362e-06 -212.36292 0 133300 -212.36292 -212.36292 4.4367537e-07 -1.3676438e-06 1.1445475e-06 1.5541224e-06 -212.36292 0 133400 -212.36292 -212.36292 3.1172224e-07 2.8214509e-07 6.1643849e-07 3.6583152e-08 -212.36292 0 133500 -212.36292 -212.36292 2.2739855e-08 1.9654616e-08 2.2915489e-08 2.5649461e-08 -212.36292 0 133600 -212.36292 -212.36292 -1.1308749e-10 2.7289211e-09 -3.010097e-09 -5.8086554e-11 -212.36292 0 133681 -212.36292 -212.36292 1.6502069e-09 1.6447977e-10 2.0728221e-09 2.7133188e-09 -212.36292 0 Loop time of 38.5823 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.36283558 -212.362920137 -212.362920137 Force two-norm initial, final = 0.151604 1.8242e-11 Force max component initial, final = 0.0992901 8.49852e-12 Final line search alpha, max atom move = 1 8.49852e-12 Iterations, force evaluations = 1257 2513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.204 | 36.204 | 36.204 | 0.0 | 93.84 Neigh | 0.18645 | 0.18645 | 0.18645 | 0.0 | 0.48 Comm | 0.36817 | 0.36817 | 0.36817 | 0.0 | 0.95 Output | 0.016835 | 0.016835 | 0.016835 | 0.0 | 0.04 Modify | 0.023618 | 0.023618 | 0.023618 | 0.0 | 0.06 Other | | 1.784 | | | 4.62 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: 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 = 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 : 133681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133681 -212.35843 -212.35843 1.0726675 -10.813438 7.0280701 7.0033709 -212.35843 0 133700 -212.35844 -212.35844 0.22510214 3.7645835 -1.6491495 -1.4401276 -212.35844 0 133800 -212.35845 -212.35845 0.085698066 0.036441423 0.40394163 -0.18328885 -212.35845 0 133900 -212.35845 -212.35845 0.051618787 0.082417223 -0.014072339 0.086511475 -212.35845 0 134000 -212.35845 -212.35845 0.019803756 0.032859751 0.00080350038 0.025748017 -212.35845 0 134100 -212.35845 -212.35845 -0.023460473 -0.022631563 -0.084643982 0.036894125 -212.35845 0 134200 -212.35845 -212.35845 -0.00044646732 4.2049087e-06 -0.0011603861 -0.0001832208 -212.35845 0 134300 -212.35845 -212.35845 -0.00080076602 -0.0013240692 -0.00024978022 -0.00082844863 -212.35845 0 134400 -212.35845 -212.35845 1.8716345e-05 -7.8450491e-07 3.8999028e-05 1.7934513e-05 -212.35845 0 134500 -212.35845 -212.35845 2.6846802e-06 -3.3903156e-06 8.9626972e-06 2.4816588e-06 -212.35845 0 134600 -212.35845 -212.35845 3.882361e-06 5.4477327e-06 1.7680155e-06 4.4313347e-06 -212.35845 0 134700 -212.35845 -212.35845 8.5622936e-08 2.6273456e-07 -1.0730413e-07 1.0143838e-07 -212.35845 0 134800 -212.35845 -212.35845 3.6035362e-08 5.0685159e-08 2.1659948e-08 3.576098e-08 -212.35845 0 134900 -212.35845 -212.35845 2.2437054e-09 5.0833282e-10 1.080828e-09 5.1419555e-09 -212.35845 0 134910 -212.35845 -212.35845 4.2545043e-09 4.3111492e-09 5.7759803e-10 7.8747657e-09 -212.35845 0 Loop time of 37.3471 on 1 procs for 1229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.358432825 -212.358446141 -212.358446141 Force two-norm initial, final = 0.0466888 2.85436e-11 Force max component initial, final = 0.0338722 2.46668e-11 Final line search alpha, max atom move = 1 2.46668e-11 Iterations, force evaluations = 1229 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.064 | 35.064 | 35.064 | 0.0 | 93.89 Neigh | 0.078396 | 0.078396 | 0.078396 | 0.0 | 0.21 Comm | 0.66007 | 0.66007 | 0.66007 | 0.0 | 1.77 Output | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.00 Modify | 0.019011 | 0.019011 | 0.019011 | 0.0 | 0.05 Other | | 1.525 | | | 4.08 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: 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 = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134910 -212.36208 -212.36208 0.28262707 9.7850002 -5.5626033 -3.3745157 -212.36208 0 135000 -212.36209 -212.36209 -0.20861739 -0.41991986 0.014094176 -0.22002649 -212.36209 0 135100 -212.36209 -212.36209 -0.11492425 -0.17717198 -0.078805354 -0.088795421 -212.36209 0 135200 -212.36209 -212.36209 -0.081513644 -0.076196503 -0.11249266 -0.055851771 -212.36209 0 135300 -212.36209 -212.36209 -0.060283463 -0.088414015 0.021044768 -0.11348114 -212.36209 0 135400 -212.36209 -212.36209 -0.011910447 -0.0088777687 -0.023515543 -0.0033380291 -212.36209 0 135500 -212.36209 -212.36209 -0.0015506015 -0.0020433358 -0.00026489704 -0.0023435716 -212.36209 0 135600 -212.36209 -212.36209 -5.2730235e-06 4.3139819e-06 -5.3346126e-05 3.3213074e-05 -212.36209 0 135700 -212.36209 -212.36209 -1.5910514e-08 -2.1108949e-08 -1.4653911e-08 -1.1968681e-08 -212.36209 0 135701 -212.36209 -212.36209 1.0477173e-09 3.0744775e-10 1.7721763e-10 2.6584866e-09 -212.36209 0 Loop time of 24.1444 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.362077192 -212.362085959 -212.362085959 Force two-norm initial, final = 0.0373599 2.12854e-11 Force max component initial, final = 0.030651 8.32765e-12 Final line search alpha, max atom move = 1 8.32765e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.52 | 22.52 | 22.52 | 0.0 | 93.27 Neigh | 0.0086722 | 0.0086722 | 0.0086722 | 0.0 | 0.04 Comm | 0.45231 | 0.45231 | 0.45231 | 0.0 | 1.87 Output | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.09 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.01 Other | | 1.141 | | | 4.73 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135701 -212.37347 -212.37347 -8.5239499 24.702211 -19.994454 -30.279606 -212.37347 0 135800 -212.37354 -212.37354 -0.14637436 -0.23903795 -0.13835751 -0.061727625 -212.37354 0 135900 -212.37354 -212.37354 -0.097112945 -0.14036485 -0.083563454 -0.067410533 -212.37354 0 136000 -212.37354 -212.37354 -0.056873356 -0.081038335 -0.027276109 -0.062305623 -212.37354 0 136100 -212.37354 -212.37354 -0.0055969186 0.0022514522 -0.0097881446 -0.0092540634 -212.37354 0 136200 -212.37354 -212.37354 -0.00033840101 -0.0074620233 0.0026220635 0.0038247568 -212.37354 0 136300 -212.37354 -212.37354 -9.3478887e-05 3.7664796e-05 -0.00044450506 0.0001264036 -212.37354 0 136400 -212.37354 -212.37354 -4.1615872e-06 -5.9253274e-06 -7.6367528e-06 1.0773186e-06 -212.37354 0 136500 -212.37354 -212.37354 1.4998729e-06 2.6219344e-06 1.6168988e-06 2.6078562e-07 -212.37354 0 136600 -212.37354 -212.37354 -1.0093948e-07 -1.3643228e-07 -2.1093709e-07 4.4550933e-08 -212.37354 0 136674 -212.37354 -212.37354 3.0727208e-09 3.0280622e-09 3.1871584e-09 3.0029417e-09 -212.37354 0 Loop time of 29.8725 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 = -212.37346852 -212.373541297 -212.373541297 Force two-norm initial, final = 0.138679 1.6766e-11 Force max component initial, final = 0.0948492 9.98377e-12 Final line search alpha, max atom move = 1 9.98377e-12 Iterations, force evaluations = 973 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.85 | 27.85 | 27.85 | 0.0 | 93.23 Neigh | 0.30641 | 0.30641 | 0.30641 | 0.0 | 1.03 Comm | 0.37889 | 0.37889 | 0.37889 | 0.0 | 1.27 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.08 Other | | 1.314 | | | 4.40 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: 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 = 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 : 136674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136674 -212.39168 -212.39168 -7.1640972 48.03611 -31.914484 -37.613917 -212.39168 0 136700 -212.39183 -212.39183 2.0387993 6.7539647 -6.1004364 5.4628697 -212.39183 0 136800 -212.39184 -212.39184 -0.045945292 0.85653884 -0.46763013 -0.52674459 -212.39184 0 136900 -212.39184 -212.39184 -0.22968377 -0.43923525 -0.16359154 -0.08622453 -212.39184 0 137000 -212.39184 -212.39184 0.32012264 0.11403119 0.18210415 0.66423259 -212.39184 0 137100 -212.39184 -212.39184 0.0092898918 0.019641967 -0.0093256385 0.017553347 -212.39184 0 137200 -212.39184 -212.39184 0.00086636698 0.0010189441 0.00078552186 0.00079463498 -212.39184 0 137300 -212.39184 -212.39184 1.5030964e-06 7.8879313e-08 2.9012995e-06 1.5291102e-06 -212.39184 0 137400 -212.39184 -212.39184 4.2351926e-09 4.3057528e-08 -4.0620372e-08 1.0268422e-08 -212.39184 0 137436 -212.39184 -212.39184 -3.3226629e-09 -1.3167224e-08 -4.9344067e-09 8.1336422e-09 -212.39184 0 Loop time of 23.5198 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.391677834 -212.391840962 -212.391840962 Force two-norm initial, final = 0.217461 2.76162e-10 Force max component initial, final = 0.150463 7.97392e-11 Final line search alpha, max atom move = 1 7.97392e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.072 | 22.072 | 22.072 | 0.0 | 93.84 Neigh | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.72 Comm | 0.24176 | 0.24176 | 0.24176 | 0.0 | 1.03 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 1.034 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 137436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137436 -212.41494 -212.41494 -10.816496 64.732417 -44.265439 -52.916466 -212.41494 0 137500 -212.41522 -212.41522 -3.9939239 -3.5266652 -6.2168808 -2.2382256 -212.41522 0 137600 -212.41523 -212.41523 -0.022573153 -0.030651108 -0.056846344 0.019777992 -212.41523 0 137700 -212.41523 -212.41523 0.041674344 0.065058558 0.031389136 0.028575339 -212.41523 0 137800 -212.41523 -212.41523 -0.0016579609 -2.2311935e-05 0.0048650508 -0.0098166216 -212.41523 0 137837 -212.41523 -212.41523 6.3822444e-05 7.2933205e-05 3.5734509e-05 8.2799618e-05 -212.41523 0 Loop time of 12.6257 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.414938477 -212.415225507 -212.415225507 Force two-norm initial, final = 0.298459 2.4915e-06 Force max component initial, final = 0.202751 5.98179e-07 Final line search alpha, max atom move = 1 5.98179e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 91.88 Neigh | 0.27538 | 0.27538 | 0.27538 | 0.0 | 2.18 Comm | 0.15352 | 0.15352 | 0.15352 | 0.0 | 1.22 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.5954 | | | 4.72 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: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 137837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137837 -212.44089 -212.44089 -11.080789 78.085171 -55.017405 -56.310134 -212.44089 0 137900 -212.44123 -212.44123 -0.53986855 -2.4778811 -0.37681052 1.235086 -212.44123 0 138000 -212.44125 -212.44125 -0.97154517 -1.0426369 0.12855122 -2.0005498 -212.44125 0 138100 -212.44125 -212.44125 0.24895073 -0.30231613 -0.20147954 1.2506479 -212.44125 0 138200 -212.44126 -212.44126 0.10501537 -0.14158794 0.32072759 0.13590646 -212.44126 0 138300 -212.44126 -212.44126 0.1205605 0.093001766 0.042050371 0.22662936 -212.44126 0 138400 -212.44126 -212.44126 -0.078136993 -0.043460329 -0.09203374 -0.098916911 -212.44126 0 138500 -212.44126 -212.44126 -0.086032242 -0.1486686 -0.079226195 -0.030201931 -212.44126 0 138600 -212.44126 -212.44126 0.0098248315 0.0057848411 0.01091883 0.012770823 -212.44126 0 138700 -212.44126 -212.44126 5.8130853e-05 0.00017017219 0.00016573102 -0.00016151066 -212.44126 0 138745 -212.44126 -212.44126 -0.0011319683 -0.0010193068 -0.00075577947 -0.0016208187 -212.44126 0 Loop time of 28.972 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 = -212.440885796 -212.441257052 -212.441257052 Force two-norm initial, final = 0.349532 6.46649e-06 Force max component initial, final = 0.244557 5.07675e-06 Final line search alpha, max atom move = 1 5.07675e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.185 | 26.185 | 26.185 | 0.0 | 90.38 Neigh | 1.1143 | 1.1143 | 1.1143 | 0.0 | 3.85 Comm | 0.45928 | 0.45928 | 0.45928 | 0.0 | 1.59 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.07 Modify | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.08 Other | | 1.171 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 140 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 : 138745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138745 -212.46644 -212.46644 -8.8899106 89.704459 -63.452153 -52.922037 -212.46644 0 138800 -212.4668 -212.4668 -1.7382435 -1.5520327 1.0020565 -4.6647543 -212.4668 0 138900 -212.46681 -212.46681 0.10637878 -0.17431568 0.086607499 0.40684451 -212.46681 0 139000 -212.46681 -212.46681 0.017498139 -0.13004145 0.094051508 0.088484359 -212.46681 0 139100 -212.46681 -212.46681 -0.014978419 -0.0066370072 -0.022195147 -0.016103102 -212.46681 0 139200 -212.46681 -212.46681 -0.0024624388 0.0067959951 -0.0042790926 -0.0099042188 -212.46681 0 139300 -212.46681 -212.46681 -0.011576372 0.0029203749 -0.029310759 -0.0083387306 -212.46681 0 139400 -212.46681 -212.46681 -4.8026918e-05 0.00011616846 7.5820362e-05 -0.00033606958 -212.46681 0 139500 -212.46681 -212.46681 -3.8124313e-09 -2.5727186e-06 2.5889055e-06 -2.7624171e-08 -212.46681 0 139600 -212.46681 -212.46681 1.125593e-09 1.7789537e-09 6.2846242e-10 9.6936306e-10 -212.46681 0 139641 -212.46681 -212.46681 9.7847779e-11 -2.5769137e-11 -3.5784555e-10 6.7715803e-10 -212.46681 0 Loop time of 27.8416 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 = -212.46644409 -212.466810726 -212.466810726 Force two-norm initial, final = 0.383889 6.83461e-12 Force max component initial, final = 0.280925 2.12085e-12 Final line search alpha, max atom move = 1 2.12085e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.872 | 25.872 | 25.872 | 0.0 | 92.92 Neigh | 0.40335 | 0.40335 | 0.40335 | 0.0 | 1.45 Comm | 0.41239 | 0.41239 | 0.41239 | 0.0 | 1.48 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.022684 | 0.022684 | 0.022684 | 0.0 | 0.08 Other | | 1.131 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 139641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139641 -212.48781 -212.48781 -10.149441 90.965915 -72.270718 -49.14352 -212.48781 0 139700 -212.48811 -212.48811 0.3279193 1.8911359 -3.0856784 2.1783004 -212.48811 0 139800 -212.48812 -212.48812 0.35949938 0.62653906 -0.18421956 0.63617865 -212.48812 0 139900 -212.48812 -212.48812 -0.10729725 -0.064532993 -0.15772955 -0.09962922 -212.48812 0 140000 -212.48812 -212.48812 -0.15251719 -0.2458365 -0.3955542 0.18383913 -212.48812 0 140100 -212.48812 -212.48812 0.0073739582 0.0091570137 0.062584184 -0.049619323 -212.48812 0 140200 -212.48812 -212.48812 -1.733866e-06 -1.4860109e-06 -9.1028459e-06 5.3872586e-06 -212.48812 0 140300 -212.48812 -212.48812 -2.2493104e-07 7.9679469e-07 -1.9719633e-07 -1.2743915e-06 -212.48812 0 140400 -212.48812 -212.48812 -3.9124805e-08 -4.5151223e-08 -2.8944762e-08 -4.3278431e-08 -212.48812 0 140500 -212.48812 -212.48812 -9.896837e-10 -8.3763462e-10 -3.3963628e-09 1.2649463e-09 -212.48812 0 140600 -212.48812 -212.48812 3.6648233e-10 1.4066348e-10 1.2489242e-09 -2.9014072e-10 -212.48812 0 140648 -212.48812 -212.48812 -1.9293543e-10 -1.0432574e-10 3.9505222e-10 -8.6953277e-10 -212.48812 0 Loop time of 31.1825 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 = -212.487812062 -212.488121686 -212.488121686 Force two-norm initial, final = 0.396378 3.46458e-12 Force max component initial, final = 0.284858 2.72315e-12 Final line search alpha, max atom move = 1 2.72315e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.934 | 28.934 | 28.934 | 0.0 | 92.79 Neigh | 0.38774 | 0.38774 | 0.38774 | 0.0 | 1.24 Comm | 0.56179 | 0.56179 | 0.56179 | 0.0 | 1.80 Output | 0.016736 | 0.016736 | 0.016736 | 0.0 | 0.05 Modify | 0.0231 | 0.0231 | 0.0231 | 0.0 | 0.07 Other | | 1.259 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 43 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 : 140648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140648 -212.50092 -212.50092 -4.6270349 90.916947 -75.909665 -28.888386 -212.50092 0 140700 -212.5011 -212.5011 -0.084685131 0.037824466 0.37625956 -0.66813942 -212.5011 0 140800 -212.5011 -212.5011 0.22460405 0.72115801 0.72815503 -0.7755009 -212.5011 0 140900 -212.5011 -212.5011 0.084527807 0.082993061 0.1405149 0.030075465 -212.5011 0 141000 -212.5011 -212.5011 -0.012093023 0.097971956 0.0053882773 -0.1396393 -212.5011 0 141100 -212.5011 -212.5011 0.07724061 -0.083829178 0.2422227 0.073328308 -212.5011 0 141200 -212.5011 -212.5011 0.019615578 0.030679511 0.014338418 0.013828804 -212.5011 0 141300 -212.5011 -212.5011 0.00080968995 0.00089206042 0.0020663409 -0.00052933142 -212.5011 0 141400 -212.5011 -212.5011 8.9506129e-06 0.000214334 0.00026767487 -0.00045515702 -212.5011 0 141500 -212.5011 -212.5011 -8.3065811e-06 -1.5188856e-05 2.5408892e-06 -1.2271776e-05 -212.5011 0 141600 -212.5011 -212.5011 -1.1255737e-05 -1.3342146e-05 -6.7705868e-06 -1.3654479e-05 -212.5011 0 141700 -212.5011 -212.5011 -6.8031956e-07 3.4362631e-06 -5.1075811e-06 -3.6964072e-07 -212.5011 0 141800 -212.5011 -212.5011 -1.8583786e-09 3.4593345e-09 -5.0554301e-09 -3.9790403e-09 -212.5011 0 141900 -212.5011 -212.5011 2.4916113e-09 1.1456497e-10 5.8150635e-09 1.5452054e-09 -212.5011 0 141984 -212.5011 -212.5011 3.2374281e-10 6.8062182e-10 1.5055567e-10 1.4005093e-10 -212.5011 0 Loop time of 41.1801 on 1 procs for 1336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.500922048 -212.501103951 -212.501103951 Force two-norm initial, final = 0.382285 3.14802e-12 Force max component initial, final = 0.284687 2.13027e-12 Final line search alpha, max atom move = 1 2.13027e-12 Iterations, force evaluations = 1336 2671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.387 | 38.387 | 38.387 | 0.0 | 93.22 Neigh | 0.36795 | 0.36795 | 0.36795 | 0.0 | 0.89 Comm | 0.56902 | 0.56902 | 0.56902 | 0.0 | 1.38 Output | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.00 Modify | 0.0033736 | 0.0033736 | 0.0033736 | 0.0 | 0.01 Other | | 1.852 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141984 -212.50187 -212.50187 -0.66910426 79.389584 -79.386452 -2.0104455 -212.50187 0 142000 -212.50196 -212.50196 -0.5226352 -1.0293451 -0.23492912 -0.30363141 -212.50196 0 142100 -212.50197 -212.50197 0.37384195 0.50201768 0.078837119 0.54067105 -212.50197 0 142200 -212.50197 -212.50197 -0.00052306589 -0.25132378 0.050683486 0.1990711 -212.50197 0 142300 -212.50197 -212.50197 -0.03594459 -0.080312409 0.031848697 -0.059370056 -212.50197 0 142400 -212.50197 -212.50197 0.00034110562 -0.0002772196 0.00097169643 0.00032884003 -212.50197 0 142500 -212.50197 -212.50197 3.3119865e-07 6.4470964e-07 6.5608923e-08 2.832774e-07 -212.50197 0 142591 -212.50197 -212.50197 3.6693381e-08 5.9770742e-08 1.7683042e-08 3.2626359e-08 -212.50197 0 Loop time of 18.5925 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.501868079 -212.501967623 -212.501967623 Force two-norm initial, final = 0.351658 2.25356e-10 Force max component initial, final = 0.248582 1.87084e-10 Final line search alpha, max atom move = 1 1.87084e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.57 | 17.57 | 17.57 | 0.0 | 94.50 Neigh | 0.083388 | 0.083388 | 0.083388 | 0.0 | 0.45 Comm | 0.24415 | 0.24415 | 0.24415 | 0.0 | 1.31 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.01 Other | | 0.6931 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142591 -212.48745 -212.48745 5.8213224 64.771951 -79.738514 32.43053 -212.48745 0 142600 -212.48759 -212.48759 1.5711708 0.6510056 11.209504 -7.1469973 -212.48759 0 142700 -212.48763 -212.48763 -0.83040286 0.38270349 -0.74828748 -2.1256246 -212.48763 0 142800 -212.48763 -212.48763 -0.0025529845 -0.024272117 0.075252089 -0.058638926 -212.48763 0 142900 -212.48763 -212.48763 -0.01137979 0.12931897 -0.065733341 -0.097724997 -212.48763 0 142998 -212.48763 -212.48763 -0.00045452276 0.0087751576 -0.01820884 0.0080701139 -212.48763 0 Loop time of 12.8067 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.487449582 -212.487631361 -212.487631361 Force two-norm initial, final = 0.338135 7.48449e-05 Force max component initial, final = 0.249674 5.70366e-05 Final line search alpha, max atom move = 1 5.70366e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 92.36 Neigh | 0.24531 | 0.24531 | 0.24531 | 0.0 | 1.92 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 1.20 Output | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.16 Modify | 0.021262 | 0.021262 | 0.021262 | 0.0 | 0.17 Other | | 0.5378 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 142998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142998 -212.45601 -212.45601 12.641632 43.078039 -74.207435 69.054292 -212.45601 0 143000 -212.45609 -212.45609 7.3105384 8.8305341 8.8578278 4.2432532 -212.45609 0 143100 -212.45651 -212.45651 -0.061243938 0.020125162 -0.89562612 0.69176914 -212.45651 0 143200 -212.45651 -212.45651 -0.50585699 0.031842051 -0.15014767 -1.3992654 -212.45651 0 143300 -212.45651 -212.45651 -0.10972891 -0.51142017 0.57369977 -0.39146634 -212.45651 0 143400 -212.45652 -212.45652 -0.35804265 0.70077993 -0.31807451 -1.4568334 -212.45652 0 143500 -212.45652 -212.45652 -0.0077719621 -0.034245702 -0.0089507273 0.019880543 -212.45652 0 143600 -212.45652 -212.45652 -0.008873198 -0.014768809 0.017364977 -0.029215762 -212.45652 0 143700 -212.45652 -212.45652 -0.00017474164 0.00047185131 -0.00010989383 -0.00088618241 -212.45652 0 143800 -212.45652 -212.45652 6.0408066e-07 6.7204672e-06 -5.0902631e-06 1.8203786e-07 -212.45652 0 143822 -212.45652 -212.45652 1.9758303e-07 2.5167971e-07 2.6366511e-07 7.7404268e-08 -212.45652 0 Loop time of 25.5434 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.456006782 -212.456515692 -212.456515692 Force two-norm initial, final = 0.348422 1.01199e-08 Force max component initial, final = 0.232363 2.21384e-09 Final line search alpha, max atom move = 0.5 1.10692e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.629 | 23.629 | 23.629 | 0.0 | 92.50 Neigh | 0.31171 | 0.31171 | 0.31171 | 0.0 | 1.22 Comm | 0.3613 | 0.3613 | 0.3613 | 0.0 | 1.41 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0017676 | 0.0017676 | 0.0017676 | 0.0 | 0.01 Other | | 1.24 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 143822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143822 -212.40763 -212.40763 23.09527 20.979229 -65.376662 113.68324 -212.40763 0 143900 -212.40876 -212.40876 -0.90068049 -2.5858451 2.1383648 -2.2545611 -212.40876 0 144000 -212.40878 -212.40878 0.13997656 0.11211652 -0.030061015 0.33787418 -212.40878 0 144100 -212.40878 -212.40878 -0.036767979 0.015475485 -0.073707334 -0.052072088 -212.40878 0 144200 -212.40878 -212.40878 -0.044633559 -0.07345207 0.023965108 -0.084413715 -212.40878 0 144300 -212.40878 -212.40878 -0.03516616 0.028506148 -0.036238735 -0.097765894 -212.40878 0 144400 -212.40878 -212.40878 0.014514737 0.021243426 0.034271027 -0.011970241 -212.40878 0 144500 -212.40878 -212.40878 -0.019651418 0.0060835071 -0.0066785648 -0.058359196 -212.40878 0 144600 -212.40878 -212.40878 -0.12055612 -0.1781668 -0.096051703 -0.087449855 -212.40878 0 144700 -212.40878 -212.40878 -0.012003748 -0.011636035 -0.0020422811 -0.022332928 -212.40878 0 144800 -212.40878 -212.40878 8.7368396e-05 1.5541921e-05 -0.00040377627 0.00065033954 -212.40878 0 144900 -212.40878 -212.40878 7.2994051e-07 -1.5824056e-05 -6.462111e-07 1.8660089e-05 -212.40878 0 145000 -212.40878 -212.40878 1.9045849e-05 2.3576595e-05 -1.1603445e-05 4.5164398e-05 -212.40878 0 145100 -212.40878 -212.40878 -6.3755297e-06 -1.134399e-05 -5.5714574e-06 -2.2111415e-06 -212.40878 0 145200 -212.40878 -212.40878 2.2049914e-06 4.1089934e-06 1.1112608e-05 -8.6066268e-06 -212.40878 0 145300 -212.40878 -212.40878 -6.8936501e-08 -1.3034875e-07 -6.8280427e-08 -8.1803227e-09 -212.40878 0 145400 -212.40878 -212.40878 -1.2698671e-08 -4.3022922e-09 -9.721353e-09 -2.4072368e-08 -212.40878 0 145493 -212.40878 -212.40878 -1.0338494e-09 -4.8913383e-10 -1.8234763e-10 -2.4300668e-09 -212.40878 0 Loop time of 51.4919 on 1 procs for 1671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.407630566 -212.408784754 -212.408784754 Force two-norm initial, final = 0.422939 7.84837e-12 Force max component initial, final = 0.355999 7.60839e-12 Final line search alpha, max atom move = 1 7.60839e-12 Iterations, force evaluations = 1671 3340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.843 | 47.843 | 47.843 | 0.0 | 92.91 Neigh | 0.35024 | 0.35024 | 0.35024 | 0.0 | 0.68 Comm | 0.77719 | 0.77719 | 0.77719 | 0.0 | 1.51 Output | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.00 Modify | 0.0038326 | 0.0038326 | 0.0038326 | 0.0 | 0.01 Other | | 2.517 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 145493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145493 -212.34444 -212.34444 27.054072 -4.8183081 -60.390937 146.37146 -212.34444 0 145500 -212.34568 -212.34568 -27.19154 -18.190326 -42.136202 -21.248092 -212.34568 0 145600 -212.34632 -212.34632 -4.8552669 -5.7198982 -4.1805179 -4.6653847 -212.34632 0 145700 -212.34638 -212.34638 3.2917064 1.2615912 7.7531485 0.86037944 -212.34638 0 145800 -212.3464 -212.3464 0.013831077 0.046347376 0.051813399 -0.056667543 -212.3464 0 145900 -212.3464 -212.3464 0.0098241078 0.0057030452 0.04804027 -0.024270992 -212.3464 0 146000 -212.3464 -212.3464 0.03212853 0.072481744 -0.006296216 0.030200061 -212.3464 0 146100 -212.3464 -212.3464 0.051545312 0.01824495 0.065498268 0.070892719 -212.3464 0 146200 -212.3464 -212.3464 -0.0016649933 -0.017553296 0.013546521 -0.00098820474 -212.3464 0 146300 -212.3464 -212.3464 -0.00023875 -0.00084147446 0.000155406 -3.0181542e-05 -212.3464 0 146400 -212.3464 -212.3464 1.353153e-07 -6.2562106e-07 1.9351006e-06 -9.0353368e-07 -212.3464 0 146497 -212.3464 -212.3464 -3.1024261e-09 -4.8273749e-08 -1.3763409e-07 1.7660056e-07 -212.3464 0 Loop time of 32.6614 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 = -212.344442934 -212.346398222 -212.346398222 Force two-norm initial, final = 0.506312 7.21106e-10 Force max component initial, final = 0.458428 5.52976e-10 Final line search alpha, max atom move = 1 5.52976e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.938 | 28.938 | 28.938 | 0.0 | 88.60 Neigh | 1.662 | 1.662 | 1.662 | 0.0 | 5.09 Comm | 0.68343 | 0.68343 | 0.68343 | 0.0 | 2.09 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0023088 | 0.0023088 | 0.0023088 | 0.0 | 0.01 Other | | 1.375 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 219 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146497 -212.27008 -212.27008 30.389009 -28.641434 -51.185646 170.99411 -212.27008 0 146500 -212.27136 -212.27136 -80.230525 -242.19587 -36.362409 37.8667 -212.27136 0 146600 -212.27266 -212.27266 0.84162046 -1.4444672 2.1997415 1.7695871 -212.27266 0 146700 -212.27272 -212.27272 -1.2485318 0.42295218 -1.6474439 -2.5211035 -212.27272 0 146800 -212.27272 -212.27272 0.59783229 0.97274019 0.16935026 0.65140643 -212.27272 0 146900 -212.27272 -212.27272 -0.086055845 -0.014416757 0.19518471 -0.43893549 -212.27272 0 147000 -212.27272 -212.27272 -0.019136277 -0.074348049 -0.096241 0.11318022 -212.27272 0 147100 -212.27272 -212.27272 -0.0042708553 -0.030597512 -0.014053346 0.031838292 -212.27272 0 147200 -212.27272 -212.27272 -0.0034294867 -0.021959695 -0.0085979218 0.020269156 -212.27272 0 147300 -212.27272 -212.27272 -0.0061080779 -0.0022338451 -0.027579244 0.011488855 -212.27272 0 147400 -212.27272 -212.27272 -0.00096128729 -0.00025699216 0.0028526191 -0.0054794888 -212.27272 0 147500 -212.27272 -212.27272 -0.00010070156 0.00016323288 -0.00039260245 -7.2735104e-05 -212.27272 0 147569 -212.27272 -212.27272 -1.0713425e-06 4.9974287e-07 -3.9537339e-06 2.3996348e-07 -212.27272 0 Loop time of 33.5001 on 1 procs for 1072 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 = -212.270081259 -212.272721634 -212.272721634 Force two-norm initial, final = 0.578899 8.39521e-07 Force max component initial, final = 0.535651 1.6161e-07 Final line search alpha, max atom move = 0.5 8.0805e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.353 | 30.353 | 30.353 | 0.0 | 90.60 Neigh | 0.99678 | 0.99678 | 0.99678 | 0.0 | 2.98 Comm | 0.67396 | 0.67396 | 0.67396 | 0.0 | 2.01 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.01 Other | | 1.474 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 147569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147569 -212.18874 -212.18874 35.453497 -47.04548 -42.476447 195.88242 -212.18874 0 147600 -212.19162 -212.19162 -4.8650439 -5.1665926 4.2982711 -13.72681 -212.19162 0 147700 -212.19193 -212.19193 0.31259844 -0.31494219 -0.10397673 1.3567142 -212.19193 0 147800 -212.19193 -212.19193 0.76469937 1.463015 0.97795636 -0.14687328 -212.19193 0 147900 -212.19193 -212.19193 -0.05898079 -0.0036959893 -0.18794841 0.014702027 -212.19193 0 148000 -212.19194 -212.19194 0.0071494057 0.0005314626 0.00078594533 0.020130809 -212.19194 0 148100 -212.19194 -212.19194 0.035384605 0.12444868 0.015643694 -0.033938565 -212.19194 0 148200 -212.19194 -212.19194 0.0016050242 0.0013403446 -0.00058511855 0.0040598466 -212.19194 0 148300 -212.19194 -212.19194 3.3506501e-05 0.0021963456 0.0025084392 -0.0046042653 -212.19194 0 148400 -212.19194 -212.19194 2.4946702e-06 -1.2031793e-07 -5.4259264e-06 1.3030255e-05 -212.19194 0 148500 -212.19194 -212.19194 3.9144248e-08 2.6145213e-09 -1.9429875e-09 1.1676121e-07 -212.19194 0 148600 -212.19194 -212.19194 7.1695449e-09 8.1971998e-09 4.6282843e-09 8.6831507e-09 -212.19194 0 148700 -212.19194 -212.19194 -5.4631263e-10 -1.7387949e-09 3.5867088e-10 -2.5881381e-10 -212.19194 0 148721 -212.19194 -212.19194 5.664135e-10 -8.7156295e-10 8.0116288e-10 1.7696406e-09 -212.19194 0 Loop time of 36.0317 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 = -212.188743573 -212.191935221 -212.191935221 Force two-norm initial, final = 0.658697 7.08921e-12 Force max component initial, final = 0.613753 5.54328e-12 Final line search alpha, max atom move = 1 5.54328e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.786 | 32.786 | 32.786 | 0.0 | 90.99 Neigh | 1.1548 | 1.1548 | 1.1548 | 0.0 | 3.21 Comm | 0.66956 | 0.66956 | 0.66956 | 0.0 | 1.86 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.0025656 | 0.0025656 | 0.0025656 | 0.0 | 0.01 Other | | 1.418 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148721 -212.10473 -212.10473 36.80586 -60.896118 -34.655822 205.96952 -212.10473 0 148800 -212.10808 -212.10808 -2.0648491 -1.7689184 -1.0859083 -3.3397207 -212.10808 0 148900 -212.10814 -212.10814 -0.59871581 -1.7126294 -0.66553745 0.58201937 -212.10814 0 149000 -212.10814 -212.10814 0.078159527 0.53875765 -0.086062241 -0.21821683 -212.10814 0 149100 -212.10814 -212.10814 0.14925272 0.23620632 0.016537659 0.19501418 -212.10814 0 149200 -212.10814 -212.10814 -0.080752481 -0.30945308 -0.043369125 0.11056476 -212.10814 0 149300 -212.10814 -212.10814 -0.055099626 -0.041271105 -0.066879343 -0.05714843 -212.10814 0 149400 -212.10814 -212.10814 -0.058285151 -0.048959476 -0.063007649 -0.062888329 -212.10814 0 149500 -212.10814 -212.10814 -0.018602986 -0.04243594 -0.048149194 0.034776174 -212.10814 0 149600 -212.10814 -212.10814 -0.00265792 -0.0023795378 -0.0032899875 -0.0023042347 -212.10814 0 149700 -212.10814 -212.10814 -0.0087041304 -0.0099927868 -0.0050740856 -0.011045519 -212.10814 0 149800 -212.10814 -212.10814 5.8505207e-06 -4.6493068e-05 -2.9020109e-05 9.3064739e-05 -212.10814 0 149900 -212.10814 -212.10814 1.9952074e-07 1.3501755e-06 2.0221567e-06 -2.7737699e-06 -212.10814 0 150000 -212.10814 -212.10814 2.4574541e-08 2.5591037e-08 2.8126138e-08 2.0006449e-08 -212.10814 0 150100 -212.10814 -212.10814 -1.5439853e-09 -1.2270823e-09 -2.3906257e-09 -1.0142479e-09 -212.10814 0 150101 -212.10814 -212.10814 2.6290912e-10 1.4269085e-10 5.9730024e-10 4.8736271e-11 -212.10814 0 Loop time of 42.8866 on 1 procs for 1380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.104729171 -212.108138119 -212.108138119 Force two-norm initial, final = 0.695894 4.68698e-12 Force max component initial, final = 0.645522 1.8725e-12 Final line search alpha, max atom move = 1 1.8725e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.669 | 39.669 | 39.669 | 0.0 | 92.50 Neigh | 0.56055 | 0.56055 | 0.56055 | 0.0 | 1.31 Comm | 0.74671 | 0.74671 | 0.74671 | 0.0 | 1.74 Output | 0.016948 | 0.016948 | 0.016948 | 0.0 | 0.04 Modify | 0.023934 | 0.023934 | 0.023934 | 0.0 | 0.06 Other | | 1.869 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 150101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150101 -212.02192 -212.02192 36.371174 -69.861106 -26.263957 205.23858 -212.02192 0 150200 -212.02519 -212.02519 -1.0470659 -1.6874284 -1.5726608 0.11889134 -212.02519 0 150300 -212.02521 -212.02521 -0.082596664 -0.91542262 0.14934083 0.51829181 -212.02521 0 150400 -212.02522 -212.02522 -0.1151654 -0.51321909 0.25456742 -0.086844529 -212.02522 0 150500 -212.02522 -212.02522 0.77199481 0.77794776 1.6046303 -0.066593613 -212.02522 0 150600 -212.02522 -212.02522 0.0012525012 0.034485055 -0.04124817 0.010520619 -212.02522 0 150700 -212.02522 -212.02522 -0.00012120432 0.00046032258 -0.00083835385 1.4418319e-05 -212.02522 0 150800 -212.02522 -212.02522 5.0279882e-05 6.4340426e-05 -0.0001084621 0.00019496132 -212.02522 0 150900 -212.02522 -212.02522 8.6422329e-09 -1.4447311e-09 6.3126948e-08 -3.5755518e-08 -212.02522 0 151000 -212.02522 -212.02522 -1.3621688e-09 -4.0688328e-08 1.2983722e-08 2.36181e-08 -212.02522 0 151089 -212.02522 -212.02522 -8.9235598e-11 2.8965469e-10 -6.3049539e-11 -4.9431195e-10 -212.02522 0 Loop time of 30.9982 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 = -212.021916847 -212.025222716 -212.025222716 Force two-norm initial, final = 0.698426 2.15956e-12 Force max component initial, final = 0.643406 1.54927e-12 Final line search alpha, max atom move = 1 1.54927e-12 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.672 | 28.672 | 28.672 | 0.0 | 92.49 Neigh | 0.58277 | 0.58277 | 0.58277 | 0.0 | 1.88 Comm | 0.47078 | 0.47078 | 0.47078 | 0.0 | 1.52 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.018754 | 0.018754 | 0.018754 | 0.0 | 0.06 Other | | 1.254 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 151089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151089 -211.94357 -211.94357 33.947918 -76.179316 -21.265259 199.28833 -211.94357 0 151100 -211.94588 -211.94588 2.7817349 0.34629694 2.7985165 5.2003913 -211.94588 0 151200 -211.94654 -211.94654 1.2511217 -2.5110475 3.863195 2.4012175 -211.94654 0 151300 -211.94655 -211.94655 0.86117716 -0.37465195 1.6168564 1.3413271 -211.94655 0 151400 -211.94655 -211.94655 -0.31045608 -0.41086987 -0.32218084 -0.19831752 -211.94655 0 151500 -211.94655 -211.94655 0.021156803 0.051897558 -0.056755252 0.068328104 -211.94655 0 151600 -211.94655 -211.94655 -0.00027270449 0.0036103598 -0.011765618 0.0073371449 -211.94655 0 151700 -211.94655 -211.94655 -4.6985658e-05 -0.00013521195 0.00015612639 -0.00016187142 -211.94655 0 151800 -211.94655 -211.94655 -3.0837284e-05 -3.1322312e-05 -3.0811917e-05 -3.0377623e-05 -211.94655 0 151900 -211.94655 -211.94655 -8.8528915e-08 -1.2251463e-07 -3.0279446e-07 1.5972234e-07 -211.94655 0 152000 -211.94655 -211.94655 5.3922708e-10 -7.5005905e-09 4.1008432e-08 -3.1890161e-08 -211.94655 0 152100 -211.94655 -211.94655 3.4440166e-08 1.7884253e-08 1.0752499e-07 -2.2088748e-08 -211.94655 0 152187 -211.94655 -211.94655 1.5412199e-09 1.4573667e-08 5.7526491e-09 -1.5702657e-08 -211.94655 0 Loop time of 34.3877 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.943566892 -211.946553035 -211.946553035 Force two-norm initial, final = 0.685034 7.01021e-11 Force max component initial, final = 0.62492 4.92293e-11 Final line search alpha, max atom move = 1 4.92293e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 91.27 Neigh | 0.86956 | 0.86956 | 0.86956 | 0.0 | 2.53 Comm | 0.60167 | 0.60167 | 0.60167 | 0.0 | 1.75 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.06 Modify | 0.043364 | 0.043364 | 0.043364 | 0.0 | 0.13 Other | | 1.465 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 99 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 : 152187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152187 -211.87242 -211.87242 30.527682 -74.769143 -16.119122 182.47131 -211.87242 0 152200 -211.87438 -211.87438 39.7463 28.970339 74.324096 15.944465 -211.87438 0 152300 -211.87487 -211.87487 -3.9494205 -2.2988107 -4.0043912 -5.5450597 -211.87487 0 152400 -211.87488 -211.87488 -0.061079193 -0.24600753 0.071576709 -0.0088067571 -211.87488 0 152500 -211.87488 -211.87488 0.0068185518 -0.20115019 0.053340206 0.16826563 -211.87488 0 152600 -211.87488 -211.87488 0.014296328 0.010702078 0.011599038 0.020587867 -211.87488 0 152700 -211.87488 -211.87488 -0.044039921 0.006734474 -0.082694864 -0.056159374 -211.87488 0 152800 -211.87488 -211.87488 -0.011858067 -0.030542521 0.010837 -0.015868679 -211.87488 0 152900 -211.87488 -211.87488 -0.00010877714 0.020817204 -0.00093108424 -0.020212451 -211.87488 0 152992 -211.87488 -211.87488 0.008496643 0.021428101 0.011729056 -0.0076672282 -211.87488 0 Loop time of 25.2944 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 = -211.872422822 -211.874875992 -211.874875992 Force two-norm initial, final = 0.63202 8.17852e-05 Force max component initial, final = 0.572338 6.72437e-05 Final line search alpha, max atom move = 1 6.72437e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.185 | 23.185 | 23.185 | 0.0 | 91.66 Neigh | 0.56531 | 0.56531 | 0.56531 | 0.0 | 2.23 Comm | 0.42955 | 0.42955 | 0.42955 | 0.0 | 1.70 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.08 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.01 Other | | 1.093 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 152992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152992 -211.81042 -211.81042 28.408987 -64.790807 -11.290765 161.30853 -211.81042 0 153000 -211.81171 -211.81171 12.160998 -29.141724 38.124351 27.500368 -211.81171 0 153100 -211.8123 -211.8123 1.1792104 0.49871516 0.83946785 2.1994483 -211.8123 0 153200 -211.81231 -211.81231 -0.29812849 -0.74050064 -0.45778067 0.30389584 -211.81231 0 153300 -211.81231 -211.81231 0.035852218 0.002350892 -0.022302647 0.12750841 -211.81231 0 153400 -211.81231 -211.81231 0.073442287 0.12749551 0.13071364 -0.037882291 -211.81231 0 153500 -211.81231 -211.81231 -0.0056748323 0.01370355 -0.0062717591 -0.024456288 -211.81231 0 153600 -211.81231 -211.81231 0.0019891384 0.025467538 0.0061776183 -0.025677741 -211.81231 0 153700 -211.81231 -211.81231 -0.0005015945 -0.0059917839 -0.0026565852 0.0071435856 -211.81231 0 153800 -211.81231 -211.81231 -0.00033947519 0.00029625873 -0.00040485863 -0.00090982568 -211.81231 0 153900 -211.81231 -211.81231 -7.3753883e-08 3.1647603e-07 4.8210369e-07 -1.0198414e-06 -211.81231 0 154000 -211.81231 -211.81231 6.7122134e-09 5.4198427e-09 -7.4228855e-10 1.5459086e-08 -211.81231 0 154100 -211.81231 -211.81231 -2.5220062e-10 1.920122e-09 -7.3316349e-09 4.6549111e-09 -211.81231 0 154145 -211.81231 -211.81231 -9.7170497e-10 -1.4019096e-09 -6.9830398e-10 -8.1490135e-10 -211.81231 0 Loop time of 35.5608 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 = -211.810419888 -211.812314143 -211.812314143 Force two-norm initial, final = 0.556408 8.50271e-12 Force max component initial, final = 0.50608 4.40017e-12 Final line search alpha, max atom move = 1 4.40017e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.786 | 32.786 | 32.786 | 0.0 | 92.20 Neigh | 0.75005 | 0.75005 | 0.75005 | 0.0 | 2.11 Comm | 0.36647 | 0.36647 | 0.36647 | 0.0 | 1.03 Output | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.06 Modify | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 0.01 Other | | 1.634 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 73 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 : 154145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154145 -211.75922 -211.75922 24.980578 -52.895808 -6.1530842 133.99063 -211.75922 0 154200 -211.76046 -211.76046 1.7084379 1.5794155 2.2103842 1.335514 -211.76046 0 154300 -211.7605 -211.7605 -0.19550669 1.3421079 0.33693818 -2.2655662 -211.7605 0 154400 -211.7605 -211.7605 0.55931235 -0.1028994 0.12948089 1.6513556 -211.7605 0 154500 -211.76051 -211.76051 -0.041862736 0.025363141 -0.15913734 0.0081859897 -211.76051 0 154600 -211.76051 -211.76051 -0.00037015514 0.0015679073 -0.0087024977 0.006024125 -211.76051 0 154691 -211.76051 -211.76051 -1.0099609e-05 -0.00063500108 0.00076777997 -0.00016307771 -211.76051 0 Loop time of 17.4235 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.759218193 -211.760506269 -211.760506269 Force two-norm initial, final = 0.460665 3.18448e-06 Force max component initial, final = 0.420472 2.40968e-06 Final line search alpha, max atom move = 1 2.40968e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 90.40 Neigh | 0.64403 | 0.64403 | 0.64403 | 0.0 | 3.70 Comm | 0.32084 | 0.32084 | 0.32084 | 0.0 | 1.84 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.01 Other | | 0.7065 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 154691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154691 -211.71983 -211.71983 19.034535 -41.547254 -5.3415337 103.99239 -211.71983 0 154700 -211.72042 -211.72042 -8.005014 -13.682693 -9.9329404 -0.39940858 -211.72042 0 154800 -211.7206 -211.7206 0.68156476 1.8237796 0.7015145 -0.48059985 -211.7206 0 154900 -211.7206 -211.7206 -0.034263333 0.075430996 -0.23103704 0.052816051 -211.7206 0 155000 -211.7206 -211.7206 0.033299933 0.027587164 0.052004639 0.020307997 -211.7206 0 155100 -211.7206 -211.7206 -0.00021213654 -0.0025162037 -0.0032830758 0.0051628699 -211.7206 0 155200 -211.7206 -211.7206 1.8800397e-06 2.9203407e-06 1.6879278e-06 1.0318506e-06 -211.7206 0 155300 -211.7206 -211.7206 1.61688e-07 1.7023905e-07 1.7708975e-07 1.377352e-07 -211.7206 0 155398 -211.7206 -211.7206 1.9243289e-10 -1.2487558e-09 2.7232451e-09 -8.9719065e-10 -211.7206 0 Loop time of 22.0894 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.719825218 -211.720599814 -211.720599814 Force two-norm initial, final = 0.358145 1.01459e-11 Force max component initial, final = 0.326402 8.54842e-12 Final line search alpha, max atom move = 1 8.54842e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.236 | 20.236 | 20.236 | 0.0 | 91.61 Neigh | 0.48041 | 0.48041 | 0.48041 | 0.0 | 2.17 Comm | 0.3953 | 0.3953 | 0.3953 | 0.0 | 1.79 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 0.9762 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 155398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155398 -211.69295 -211.69295 11.963766 -31.544521 -4.0122973 71.448115 -211.69295 0 155400 -211.69299 -211.69299 7.7758342 11.90016 9.7770176 1.6503249 -211.69299 0 155500 -211.69331 -211.69331 -0.22140158 0.1336852 -0.53968948 -0.25820046 -211.69331 0 155600 -211.69331 -211.69331 0.018473343 0.11870278 -0.14487868 0.081595931 -211.69331 0 155700 -211.69331 -211.69331 -0.11174546 -0.070850926 -0.042736768 -0.22164869 -211.69331 0 155800 -211.69331 -211.69331 0.042404058 0.07363563 -0.028042713 0.081619258 -211.69331 0 155900 -211.69331 -211.69331 0.008170547 0.001393213 0.0096678218 0.013450606 -211.69331 0 156000 -211.69331 -211.69331 0.0021397988 -0.0085642736 0.0021215516 0.012862118 -211.69331 0 156004 -211.69331 -211.69331 -0.00079611769 -0.00054323763 -0.0022332376 0.00038812212 -211.69331 0 Loop time of 18.9413 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.69295131 -211.69331221 -211.69331221 Force two-norm initial, final = 0.249702 8.37066e-06 Force max component initial, final = 0.22429 7.01105e-06 Final line search alpha, max atom move = 1 7.01105e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 92.73 Neigh | 0.46834 | 0.46834 | 0.46834 | 0.0 | 2.47 Comm | 0.1861 | 0.1861 | 0.1861 | 0.0 | 0.98 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.01 Other | | 0.7218 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 156004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156004 -211.67906 -211.67906 8.5129871 -14.226231 -0.098086615 39.863279 -211.67906 0 156100 -211.67917 -211.67917 0.0017033473 0.015605539 0.006032248 -0.016527745 -211.67917 0 156200 -211.67917 -211.67917 0.0085434317 -0.056745835 -0.084533913 0.16691004 -211.67917 0 156300 -211.67917 -211.67917 -0.030189742 -0.01640523 0.0057957893 -0.079959786 -211.67917 0 156400 -211.67917 -211.67917 -0.016178263 -0.050381855 -0.0011817236 0.0030287902 -211.67917 0 156500 -211.67917 -211.67917 -9.9836747e-06 -5.8315871e-06 -8.3954911e-06 -1.5723946e-05 -211.67917 0 156600 -211.67917 -211.67917 8.5832054e-09 -6.1438097e-07 6.8507072e-07 -4.4940134e-08 -211.67917 0 156700 -211.67917 -211.67917 8.0049408e-09 -5.5591153e-08 6.6057211e-08 1.3548764e-08 -211.67917 0 156797 -211.67917 -211.67917 -3.5491566e-09 1.4349335e-10 7.3805629e-11 -1.0864769e-08 -211.67917 0 Loop time of 24.3324 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 = -211.679064395 -211.679170838 -211.679170838 Force two-norm initial, final = 0.135085 3.57014e-11 Force max component initial, final = 0.125151 3.41095e-11 Final line search alpha, max atom move = 1 3.41095e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.454 | 22.454 | 22.454 | 0.0 | 92.28 Neigh | 0.26313 | 0.26313 | 0.26313 | 0.0 | 1.08 Comm | 0.46743 | 0.46743 | 0.46743 | 0.0 | 1.92 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.01 Other | | 1.146 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 156797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156797 -211.67836 -211.67836 -0.022169538 -3.2788853 2.2597983 0.95257839 -211.67836 0 156800 -211.67836 -211.67836 6.1218963 5.8362583 5.6247806 6.9046501 -211.67836 0 156900 -211.67836 -211.67836 -0.29251488 -0.31062891 -0.11444925 -0.45246649 -211.67836 0 157000 -211.67836 -211.67836 0.12700294 0.17686796 -0.2539576 0.45809845 -211.67836 0 157100 -211.67836 -211.67836 0.083772053 0.19713144 0.20746034 -0.15327563 -211.67836 0 157200 -211.67836 -211.67836 -0.0051942661 0.013674051 0.004456182 -0.033713031 -211.67836 0 157300 -211.67836 -211.67836 7.1502791e-07 -0.0031014124 0.0065522343 -0.0034486768 -211.67836 0 157400 -211.67836 -211.67836 -1.5158897e-05 -5.1053878e-05 7.867563e-06 -2.2903745e-06 -211.67836 0 157500 -211.67836 -211.67836 -4.721701e-07 1.6744535e-06 -1.2015396e-06 -1.8894241e-06 -211.67836 0 157600 -211.67836 -211.67836 3.722432e-10 9.7363158e-10 8.0538673e-10 -6.6228872e-10 -211.67836 0 157624 -211.67836 -211.67836 -3.8406727e-10 -1.5048055e-09 -2.8395187e-09 3.1921224e-09 -211.67836 0 Loop time of 25.2662 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 = -211.678355219 -211.678363106 -211.678363106 Force two-norm initial, final = 0.0143842 1.43842e-11 Force max component initial, final = 0.0102948 1.00224e-11 Final line search alpha, max atom move = 1 1.00224e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.687 | 23.687 | 23.687 | 0.0 | 93.75 Neigh | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.41 Comm | 0.33166 | 0.33166 | 0.33166 | 0.0 | 1.31 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.01 Other | | 1.143 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 157624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157624 -211.69079 -211.69079 -5.7439271 12.466263 3.6769161 -33.37496 -211.69079 0 157700 -211.69087 -211.69087 -0.67822342 -1.2998642 -0.16186889 -0.57293717 -211.69087 0 157800 -211.69087 -211.69087 -0.022267037 -0.0070919676 0.032148429 -0.091857573 -211.69087 0 157900 -211.69087 -211.69087 0.031538539 0.035023106 0.029513664 0.030078846 -211.69087 0 158000 -211.69087 -211.69087 -0.0038469552 -0.0089776268 0.022801962 -0.025365201 -211.69087 0 158100 -211.69087 -211.69087 -7.8257759e-05 0.00023864672 0.00219193 -0.00266535 -211.69087 0 158200 -211.69087 -211.69087 -5.040721e-07 6.9301093e-06 7.6163531e-06 -1.6058679e-05 -211.69087 0 158300 -211.69087 -211.69087 -4.3409268e-08 2.5365208e-07 1.894473e-07 -5.7332718e-07 -211.69087 0 158400 -211.69087 -211.69087 -1.7980401e-09 7.7739313e-09 -3.4177448e-09 -9.7503067e-09 -211.69087 0 158465 -211.69087 -211.69087 1.8325188e-09 2.1895969e-09 1.9950965e-09 1.312863e-09 -211.69087 0 Loop time of 25.8421 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 = -211.690790354 -211.690873692 -211.690873692 Force two-norm initial, final = 0.114458 1.53959e-11 Force max component initial, final = 0.104788 6.87417e-12 Final line search alpha, max atom move = 1 6.87417e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.99 | 23.99 | 23.99 | 0.0 | 92.83 Neigh | 0.26268 | 0.26268 | 0.26268 | 0.0 | 1.02 Comm | 0.36249 | 0.36249 | 0.36249 | 0.0 | 1.40 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.09 Other | | 1.204 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 : 158465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158465 -211.71623 -211.71623 -11.333986 27.282951 4.3083561 -65.593265 -211.71623 0 158500 -211.71652 -211.71652 -0.45386207 3.2228309 0.70329795 -5.287715 -211.71652 0 158600 -211.71654 -211.71654 0.21633248 0.22023862 0.16847271 0.26028611 -211.71654 0 158700 -211.71654 -211.71654 0.14468775 0.18772422 0.1030183 0.14332073 -211.71654 0 158800 -211.71654 -211.71654 0.085430708 0.16344093 0.14582385 -0.052972651 -211.71654 0 158889 -211.71654 -211.71654 -0.015988649 -0.025876575 -0.015602948 -0.0064864241 -211.71654 0 Loop time of 13.2243 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.716226815 -211.716540575 -211.716540575 Force two-norm initial, final = 0.22734 9.97213e-05 Force max component initial, final = 0.205935 8.12272e-05 Final line search alpha, max atom move = 1 8.12272e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.176 | 12.176 | 12.176 | 0.0 | 92.07 Neigh | 0.22396 | 0.22396 | 0.22396 | 0.0 | 1.69 Comm | 0.24865 | 0.24865 | 0.24865 | 0.0 | 1.88 Output | 0.020556 | 0.020556 | 0.020556 | 0.0 | 0.16 Modify | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.16 Other | | 0.5338 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 158889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158889 -211.75415 -211.75415 -18.101111 39.75953 4.2270505 -98.289915 -211.75415 0 158900 -211.75471 -211.75471 -1.0079052 -8.3475748 -1.8934184 7.2172776 -211.75471 0 159000 -211.75485 -211.75485 -0.051323468 0.33746121 0.46844168 -0.95987329 -211.75485 0 159100 -211.75485 -211.75485 -0.032181281 0.5076721 -0.40858611 -0.19562983 -211.75485 0 159200 -211.75485 -211.75485 0.034852123 0.018524506 0.019529301 0.066502562 -211.75485 0 159300 -211.75485 -211.75485 -0.00029283309 0.00060928166 0.0083495399 -0.0098373208 -211.75485 0 159399 -211.75485 -211.75485 0.00015795879 0.0018530965 0.00010406706 -0.0014832871 -211.75485 0 Loop time of 16.1054 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.754152709 -211.754853288 -211.754853288 Force two-norm initial, final = 0.338792 7.59184e-06 Force max component initial, final = 0.308558 5.81578e-06 Final line search alpha, max atom move = 1 5.81578e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.749 | 14.749 | 14.749 | 0.0 | 91.58 Neigh | 0.4101 | 0.4101 | 0.4101 | 0.0 | 2.55 Comm | 0.24616 | 0.24616 | 0.24616 | 0.0 | 1.53 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.01 Other | | 0.699 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 159399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159399 -211.80392 -211.80392 -22.473921 51.343652 6.5906092 -125.35603 -211.80392 0 159400 -211.80401 -211.80401 13.695258 20.927252 7.2220387 12.936482 -211.80401 0 159500 -211.80509 -211.80509 1.7047436 3.0407983 3.0199479 -0.94651545 -211.80509 0 159600 -211.8051 -211.8051 -0.069940548 -0.33744444 -0.62018442 0.74780721 -211.8051 0 159700 -211.8051 -211.8051 0.26395696 0.30087095 1.06828 -0.5772801 -211.8051 0 159800 -211.80511 -211.80511 0.0018630677 0.038393815 -0.027597499 -0.0052071125 -211.80511 0 159900 -211.80511 -211.80511 0.0020304326 -0.0039902367 0.008275817 0.0018057176 -211.80511 0 160000 -211.80511 -211.80511 0.010037222 0.02045949 0.0058738286 0.0037783479 -211.80511 0 160100 -211.80511 -211.80511 0.0008692527 0.0011532734 0.00075489699 0.00069958774 -211.80511 0 160200 -211.80511 -211.80511 6.4282873e-07 1.2883061e-06 3.5855984e-07 2.8162028e-07 -211.80511 0 160224 -211.80511 -211.80511 6.3048408e-06 5.2575662e-06 4.2306671e-06 9.4262891e-06 -211.80511 0 Loop time of 25.9719 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 = -211.803917721 -211.805106031 -211.805106031 Force two-norm initial, final = 0.433222 3.66568e-08 Force max component initial, final = 0.393466 2.95901e-08 Final line search alpha, max atom move = 1 2.95901e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.31 | 23.31 | 23.31 | 0.0 | 89.75 Neigh | 0.99359 | 0.99359 | 0.99359 | 0.0 | 3.83 Comm | 0.60441 | 0.60441 | 0.60441 | 0.0 | 2.33 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.054719 | 0.054719 | 0.054719 | 0.0 | 0.21 Other | | 1.009 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 160224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160224 -211.86454 -211.86454 -26.713874 58.353794 10.376595 -148.87201 -211.86454 0 160300 -211.86624 -211.86624 0.4385821 0.57017773 0.3053943 0.44017428 -211.86624 0 160400 -211.86627 -211.86627 0.24509178 0.33816036 0.54428961 -0.14717462 -211.86627 0 160500 -211.86627 -211.86627 0.049021851 0.23220336 0.054901939 -0.14003975 -211.86627 0 160600 -211.86627 -211.86627 0.0023960855 0.0060148725 0.0073398609 -0.0061664771 -211.86627 0 160700 -211.86627 -211.86627 0.025733744 0.0011133839 0.045789946 0.030297902 -211.86627 0 160800 -211.86627 -211.86627 0.0005149452 -0.00068792357 0.0020437428 0.00018901643 -211.86627 0 160824 -211.86627 -211.86627 0.00011338926 -2.7432672e-05 0.00021050249 0.00015709797 -211.86627 0 Loop time of 19.0117 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 = -211.864538333 -211.866271602 -211.866271602 Force two-norm initial, final = 0.512118 1.02727e-06 Force max component initial, final = 0.467187 6.60483e-07 Final line search alpha, max atom move = 1 6.60483e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.369 | 17.369 | 17.369 | 0.0 | 91.36 Neigh | 0.601 | 0.601 | 0.601 | 0.0 | 3.16 Comm | 0.18981 | 0.18981 | 0.18981 | 0.0 | 1.00 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.11 Other | | 0.8303 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 160824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160824 -211.93449 -211.93449 -28.939252 65.731303 14.854336 -167.4034 -211.93449 0 160900 -211.9367 -211.9367 0.32130694 -0.54041116 -4.6022731 6.1066051 -211.9367 0 161000 -211.93677 -211.93677 0.058081561 0.061281681 -0.083304081 0.19626708 -211.93677 0 161100 -211.93678 -211.93678 -0.085924274 -0.076459082 -0.046429924 -0.13488382 -211.93678 0 161200 -211.93678 -211.93678 0.0023587387 0.0042238082 0.0080107923 -0.0051583842 -211.93678 0 161300 -211.93678 -211.93678 0.0039762229 -0.013721334 0.0076658494 0.017984153 -211.93678 0 161400 -211.93678 -211.93678 0.0024344001 0.0012265535 0.005363159 0.00071348774 -211.93678 0 161500 -211.93678 -211.93678 0.00095910645 0.0023455984 -0.0015090498 0.0020407707 -211.93678 0 161600 -211.93678 -211.93678 -2.4855478e-07 -1.4779835e-05 -6.5606901e-06 2.0594861e-05 -211.93678 0 161700 -211.93678 -211.93678 -3.6346562e-07 -1.4063857e-07 -5.6937299e-07 -3.8038531e-07 -211.93678 0 161800 -211.93678 -211.93678 -9.451852e-10 -1.5191068e-09 -1.7445569e-11 -1.2990033e-09 -211.93678 0 161866 -211.93678 -211.93678 -3.3180568e-10 -9.9689581e-10 -1.4569074e-10 1.471695e-10 -211.93678 0 Loop time of 32.6116 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.934490082 -211.936775193 -211.936775193 Force two-norm initial, final = 0.576896 3.45722e-12 Force max component initial, final = 0.52522 3.12621e-12 Final line search alpha, max atom move = 1 3.12621e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.432 | 29.432 | 29.432 | 0.0 | 90.25 Neigh | 1.0294 | 1.0294 | 1.0294 | 0.0 | 3.16 Comm | 0.68342 | 0.68342 | 0.68342 | 0.0 | 2.10 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.01 Other | | 1.464 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 161866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161866 -212.01179 -212.01179 -30.959995 69.242951 19.769179 -181.89211 -212.01179 0 161900 -212.01423 -212.01423 -2.9620404 -4.3199326 -19.621441 15.055253 -212.01423 0 162000 -212.01451 -212.01451 -1.0926966 -4.8021532 3.9908832 -2.46682 -212.01451 0 162100 -212.01455 -212.01455 -0.046418004 -0.5908824 -0.48754984 0.93917822 -212.01455 0 162200 -212.01456 -212.01456 0.40542096 0.30398707 0.36427878 0.54799704 -212.01456 0 162300 -212.01456 -212.01456 0.029848286 0.0019074521 -0.020872302 0.10850971 -212.01456 0 162400 -212.01456 -212.01456 0.014306636 0.022823158 -0.015895636 0.035992386 -212.01456 0 162500 -212.01456 -212.01456 0.028206965 0.078230555 0.033752292 -0.027361951 -212.01456 0 162600 -212.01456 -212.01456 -0.049422845 -0.047808185 -0.073019863 -0.027440485 -212.01456 0 162700 -212.01456 -212.01456 0.018812744 0.011134636 0.01689755 0.028406046 -212.01456 0 162800 -212.01456 -212.01456 0.017979401 0.013934811 0.026480651 0.01352274 -212.01456 0 162900 -212.01456 -212.01456 0.011960095 0.015406107 0.012355669 0.0081185086 -212.01456 0 163000 -212.01456 -212.01456 0.0022508346 0.00093759109 0.0031152551 0.0026996576 -212.01456 0 163100 -212.01456 -212.01456 -0.010466001 -0.01118175 -0.011633739 -0.0085825149 -212.01456 0 163187 -212.01456 -212.01456 0.0022026674 0.0011983234 0.0042084025 0.0012012765 -212.01456 0 Loop time of 41.5941 on 1 procs for 1321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.011790816 -212.014555837 -212.014555837 Force two-norm initial, final = 0.625412 1.73648e-05 Force max component initial, final = 0.570533 1.31975e-05 Final line search alpha, max atom move = 1 1.31975e-05 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.92 | 37.92 | 37.92 | 0.0 | 91.17 Neigh | 1.2523 | 1.2523 | 1.2523 | 0.0 | 3.01 Comm | 0.63414 | 0.63414 | 0.63414 | 0.0 | 1.52 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.0028164 | 0.0028164 | 0.0028164 | 0.0 | 0.01 Other | | 1.784 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 174 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 : 163187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163187 -212.09389 -212.09389 -32.976212 66.537707 24.857551 -190.32389 -212.09389 0 163200 -212.09625 -212.09625 -11.01344 5.7231334 -22.664141 -16.099311 -212.09625 0 163300 -212.09693 -212.09693 -8.9272955 -11.310005 -8.8318147 -6.640067 -212.09693 0 163400 -212.09699 -212.09699 0.3626264 -0.062756312 0.47129005 0.67934545 -212.09699 0 163500 -212.09699 -212.09699 -0.18264649 -0.10899821 -0.3712592 -0.067682071 -212.09699 0 163600 -212.09699 -212.09699 -0.054522092 -0.044080556 -0.041285435 -0.078200284 -212.09699 0 163700 -212.09699 -212.09699 -0.0040486257 -0.054353393 -0.0099641965 0.052171713 -212.09699 0 163800 -212.09699 -212.09699 -0.020711918 -0.015849385 -0.035533192 -0.010753175 -212.09699 0 163900 -212.09699 -212.09699 0.049265448 0.030928977 0.094384971 0.022482396 -212.09699 0 164000 -212.09699 -212.09699 -0.0005539246 -0.0016902569 6.5371693e-06 2.1945946e-05 -212.09699 0 164100 -212.09699 -212.09699 0.00085458057 0.0014571928 0.00023668016 0.00086986873 -212.09699 0 164200 -212.09699 -212.09699 -0.00055609246 0.00044509639 -0.00089260581 -0.001220768 -212.09699 0 164300 -212.09699 -212.09699 7.2670531e-08 -3.3642408e-06 -3.6450694e-06 7.2273218e-06 -212.09699 0 164400 -212.09699 -212.09699 1.53191e-10 -1.9395266e-10 1.8642497e-09 -1.210724e-09 -212.09699 0 164500 -212.09699 -212.09699 4.1985725e-10 4.629466e-10 5.9836555e-10 1.9825961e-10 -212.09699 0 164551 -212.09699 -212.09699 4.1713193e-10 3.5606833e-10 -3.1727851e-10 1.212606e-09 -212.09699 0 Loop time of 42.579 on 1 procs for 1364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.093894154 -212.096989075 -212.096989075 Force two-norm initial, final = 0.649625 4.18042e-12 Force max component initial, final = 0.59682 3.80338e-12 Final line search alpha, max atom move = 1 3.80338e-12 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.176 | 39.176 | 39.176 | 0.0 | 92.01 Neigh | 0.88661 | 0.88661 | 0.88661 | 0.0 | 2.08 Comm | 0.58801 | 0.58801 | 0.58801 | 0.0 | 1.38 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.023409 | 0.023409 | 0.023409 | 0.0 | 0.05 Other | | 1.904 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 131 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 : 164551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164551 -212.17752 -212.17752 -34.330927 59.832372 32.081344 -194.9065 -212.17752 0 164600 -212.1804 -212.1804 -14.543333 -19.100923 -20.288238 -4.2408376 -212.1804 0 164700 -212.18073 -212.18073 -0.41624171 -0.32984893 0.14071844 -1.0595946 -212.18073 0 164800 -212.18076 -212.18076 -0.056388902 0.52670304 -0.17856289 -0.51730685 -212.18076 0 164900 -212.18076 -212.18076 0.18324389 0.08175068 0.25055175 0.21742923 -212.18076 0 165000 -212.18076 -212.18076 0.00027940796 0.16233081 -0.23310419 0.071611612 -212.18076 0 165100 -212.18076 -212.18076 0.0025799517 0.015242435 0.0028090955 -0.010311675 -212.18076 0 165200 -212.18076 -212.18076 0.012737428 0.01844111 0.018749698 0.0010214756 -212.18076 0 165300 -212.18076 -212.18076 1.0161177e-05 -5.2195742e-06 -8.1135113e-06 4.3816618e-05 -212.18076 0 165329 -212.18076 -212.18076 2.4287781e-06 6.9301249e-06 -5.4851187e-06 5.8413282e-06 -212.18076 0 Loop time of 24.9847 on 1 procs for 778 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 = -212.177516328 -212.180758969 -212.180758969 Force two-norm initial, final = 0.659742 1.69436e-07 Force max component initial, final = 0.611029 3.42139e-08 Final line search alpha, max atom move = 0.5 1.71069e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.108 | 22.108 | 22.108 | 0.0 | 88.49 Neigh | 1.3738 | 1.3738 | 1.3738 | 0.0 | 5.50 Comm | 0.50348 | 0.50348 | 0.50348 | 0.0 | 2.02 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 0.9975 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 165329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165329 -212.25894 -212.25894 -31.392029 48.821339 41.571901 -184.56933 -212.25894 0 165400 -212.26189 -212.26189 0.95707903 0.28205339 1.436313 1.1528707 -212.26189 0 165500 -212.26197 -212.26197 0.21890577 0.56421544 1.0844081 -0.99190623 -212.26197 0 165600 -212.26197 -212.26197 0.1148043 0.20664184 0.031317878 0.10645318 -212.26197 0 165700 -212.26197 -212.26197 0.25826934 0.19284409 0.2784282 0.30353573 -212.26197 0 165800 -212.26197 -212.26197 0.059336656 0.092595781 -0.015191544 0.10060573 -212.26197 0 165900 -212.26197 -212.26197 0.0038929156 0.012927268 -0.020774826 0.019526305 -212.26197 0 166000 -212.26197 -212.26197 -0.011872031 0.017135856 -0.027496735 -0.025255213 -212.26197 0 166100 -212.26197 -212.26197 0.008684568 -0.0016584592 0.0049506399 0.022761523 -212.26197 0 166200 -212.26197 -212.26197 0.00018046518 -0.0010380296 -0.002045934 0.0036253591 -212.26197 0 166300 -212.26197 -212.26197 -0.0022641594 -0.002085107 -0.0015107467 -0.0031966243 -212.26197 0 166400 -212.26197 -212.26197 -1.8073038e-07 2.5291754e-05 1.9790741e-05 -4.5624687e-05 -212.26197 0 166500 -212.26197 -212.26197 3.0977619e-08 3.1381419e-08 2.8185193e-08 3.3366246e-08 -212.26197 0 166600 -212.26197 -212.26197 2.2062806e-09 -1.8330414e-09 2.8335983e-09 5.618285e-09 -212.26197 0 166700 -212.26197 -212.26197 3.8952216e-09 6.0412868e-09 -6.841791e-09 1.2486169e-08 -212.26197 0 166800 -212.26197 -212.26197 -4.3670791e-09 -3.3106317e-08 -6.3378344e-10 2.0638863e-08 -212.26197 0 166856 -212.26197 -212.26197 -3.2642983e-10 1.7276995e-10 2.1736652e-10 -1.369426e-09 -212.26197 0 Loop time of 47.1145 on 1 procs for 1527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.258935886 -212.261969235 -212.261969235 Force two-norm initial, final = 0.624872 5.99329e-12 Force max component initial, final = 0.578469 4.2932e-12 Final line search alpha, max atom move = 1 4.2932e-12 Iterations, force evaluations = 1527 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.678 | 43.678 | 43.678 | 0.0 | 92.70 Neigh | 0.56026 | 0.56026 | 0.56026 | 0.0 | 1.19 Comm | 0.69388 | 0.69388 | 0.69388 | 0.0 | 1.47 Output | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.00 Modify | 0.0035303 | 0.0035303 | 0.0035303 | 0.0 | 0.01 Other | | 2.179 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 166856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166856 -212.33393 -212.33393 -31.91924 29.787266 46.14493 -171.68992 -212.33393 0 166900 -212.33628 -212.33628 1.4661814 -9.3120563 3.4511799 10.25942 -212.33628 0 167000 -212.33653 -212.33653 3.0867438 0.8598404 5.6945636 2.7058275 -212.33653 0 167100 -212.33654 -212.33654 -0.29607645 0.0025583506 -0.63014328 -0.26064442 -212.33654 0 167200 -212.33654 -212.33654 -0.17031285 -0.3107613 0.00060713496 -0.20078439 -212.33654 0 167300 -212.33654 -212.33654 -0.01665054 -0.0044286984 -0.11607838 0.070555461 -212.33654 0 167400 -212.33654 -212.33654 0.00037473509 7.4917726e-05 0.0028048233 -0.0017555358 -212.33654 0 167500 -212.33654 -212.33654 -0.0023437728 -0.0018115916 -0.0020976753 -0.0031220516 -212.33654 0 167600 -212.33654 -212.33654 -3.2617136e-05 0.00033472119 -0.00053195664 9.9384032e-05 -212.33654 0 167700 -212.33654 -212.33654 8.7312383e-09 8.604642e-09 3.1827466e-09 1.4406326e-08 -212.33654 0 167703 -212.33654 -212.33654 1.9734815e-08 1.6791209e-08 1.2793294e-08 2.9619941e-08 -212.33654 0 Loop time of 26.5503 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.333927327 -212.336541126 -212.336541126 Force two-norm initial, final = 0.57627 1.89904e-10 Force max component initial, final = 0.537974 9.28356e-11 Final line search alpha, max atom move = 1 9.28356e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.921 | 23.921 | 23.921 | 0.0 | 90.10 Neigh | 1.0169 | 1.0169 | 1.0169 | 0.0 | 3.83 Comm | 0.43158 | 0.43158 | 0.43158 | 0.0 | 1.63 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.01 Other | | 1.178 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 167703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167703 -212.39834 -212.39834 -28.072321 8.3836403 54.719624 -147.32023 -212.39834 0 167800 -212.40026 -212.40026 2.0438255 2.9940103 2.2736163 0.86384999 -212.40026 0 167900 -212.40029 -212.40029 0.62181425 -0.20503172 1.0421715 1.0283029 -212.40029 0 168000 -212.40029 -212.40029 -0.19636746 -0.5825378 -0.10608332 0.099518729 -212.40029 0 168100 -212.4003 -212.4003 0.17169186 0.16344026 0.1545933 0.19704203 -212.4003 0 168200 -212.4003 -212.4003 -0.084892763 -0.054038082 -0.079264975 -0.12137523 -212.4003 0 168300 -212.4003 -212.4003 -0.018749337 -0.018789016 -0.022949125 -0.014509869 -212.4003 0 168400 -212.4003 -212.4003 -0.0051582744 -0.0071838419 -0.0076210441 -0.00066993723 -212.4003 0 168500 -212.4003 -212.4003 -0.00020641881 -0.00034552727 -0.00012625356 -0.00014747561 -212.4003 0 168600 -212.4003 -212.4003 8.6627714e-06 1.461819e-05 2.768975e-06 8.6011494e-06 -212.4003 0 168700 -212.4003 -212.4003 -2.5422459e-07 -1.8975305e-06 1.59819e-06 -4.6333329e-07 -212.4003 0 168726 -212.4003 -212.4003 -1.9624237e-09 1.3577178e-07 -1.8898831e-07 4.7329267e-08 -212.4003 0 Loop time of 31.828 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 = -212.398336342 -212.400297217 -212.400297217 Force two-norm initial, final = 0.502648 7.49329e-10 Force max component initial, final = 0.46151 5.91831e-10 Final line search alpha, max atom move = 1 5.91831e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.45 | 29.45 | 29.45 | 0.0 | 92.53 Neigh | 0.6248 | 0.6248 | 0.6248 | 0.0 | 1.96 Comm | 0.46799 | 0.46799 | 0.46799 | 0.0 | 1.47 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.01 Other | | 1.283 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 168726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168726 -212.44859 -212.44859 -16.697259 -9.2699989 63.561422 -104.3832 -212.44859 0 168800 -212.44971 -212.44971 -0.21883951 -0.32108064 -0.89769537 0.56225747 -212.44971 0 168900 -212.44974 -212.44974 -0.37647246 -0.66100195 0.17465749 -0.6430729 -212.44974 0 169000 -212.44974 -212.44974 -0.064194824 -0.1301599 0.0075106028 -0.069935176 -212.44974 0 169100 -212.44974 -212.44974 0.15849101 0.054802964 0.066476359 0.35419372 -212.44974 0 169200 -212.44974 -212.44974 0.035499728 0.010111629 0.042405295 0.053982261 -212.44974 0 169300 -212.44974 -212.44974 0.0011116527 -0.0034793718 0.0050246508 0.001789679 -212.44974 0 169400 -212.44974 -212.44974 0.00035025708 0.00872644 -8.0775494e-05 -0.0075948933 -212.44974 0 169500 -212.44974 -212.44974 0.00293402 0.0018933573 0.0053791845 0.0015295183 -212.44974 0 169600 -212.44974 -212.44974 0.00042200509 0.00073680885 0.00055737881 -2.8172396e-05 -212.44974 0 169700 -212.44974 -212.44974 0.00039535353 0.00014596055 0.00015519066 0.00088490938 -212.44974 0 169800 -212.44974 -212.44974 1.0420162e-05 -0.00010146537 0.00041759856 -0.0002848727 -212.44974 0 169900 -212.44974 -212.44974 -4.0106774e-08 -2.1486792e-07 3.0564267e-07 -2.1109508e-07 -212.44974 0 170000 -212.44974 -212.44974 1.3904332e-10 1.7790127e-10 -1.5464735e-09 1.7857022e-09 -212.44974 0 170048 -212.44974 -212.44974 4.5823892e-09 -3.0218688e-09 -8.90717e-09 2.5676206e-08 -212.44974 0 Loop time of 40.7885 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.448589788 -212.449737855 -212.449737855 Force two-norm initial, final = 0.39127 8.69868e-11 Force max component initial, final = 0.326939 8.04367e-11 Final line search alpha, max atom move = 1 8.04367e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.95 | 37.95 | 37.95 | 0.0 | 93.04 Neigh | 0.3626 | 0.3626 | 0.3626 | 0.0 | 0.89 Comm | 0.76565 | 0.76565 | 0.76565 | 0.0 | 1.88 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.023276 | 0.023276 | 0.023276 | 0.0 | 0.06 Other | | 1.687 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 170048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170048 -212.48222 -212.48222 -9.1316766 -34.284721 72.655996 -65.766305 -212.48222 0 170100 -212.48272 -212.48272 1.1120177 0.065254323 5.322242 -2.0514433 -212.48272 0 170200 -212.48275 -212.48275 0.38107793 0.50625462 0.01722198 0.61975718 -212.48275 0 170300 -212.48275 -212.48275 0.21421403 0.27824477 0.13842075 0.22597656 -212.48275 0 170400 -212.48275 -212.48275 0.0024853838 0.023232871 -0.04051066 0.02473394 -212.48275 0 170500 -212.48275 -212.48275 -4.3396807e-05 -0.00014453896 -0.00015057798 0.00016492652 -212.48275 0 170526 -212.48275 -212.48275 2.482992e-06 5.0817133e-06 4.1023419e-06 -1.7350792e-06 -212.48275 0 Loop time of 15.2015 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.482222543 -212.482750874 -212.482750874 Force two-norm initial, final = 0.329087 4.33701e-08 Force max component initial, final = 0.227537 1.59159e-08 Final line search alpha, max atom move = 0.5 7.95796e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 87.23 Neigh | 0.81712 | 0.81712 | 0.81712 | 0.0 | 5.38 Comm | 0.35913 | 0.35913 | 0.35913 | 0.0 | 2.36 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.01 Other | | 0.7631 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 170526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170526 -212.49875 -212.49875 -4.0658675 -56.087108 76.802385 -32.912879 -212.49875 0 170600 -212.49893 -212.49893 -0.084071257 0.16538692 0.19051666 -0.60811736 -212.49893 0 170700 -212.49894 -212.49894 -0.046175966 -0.51362461 0.52076427 -0.14566756 -212.49894 0 170800 -212.49894 -212.49894 -0.2685227 -0.27966255 -0.2927469 -0.23315864 -212.49894 0 170900 -212.49894 -212.49894 -0.0029325732 0.01628776 -0.004795769 -0.02028971 -212.49894 0 171000 -212.49894 -212.49894 -0.017739258 -0.0076138814 -0.035209243 -0.010394649 -212.49894 0 171006 -212.49894 -212.49894 -5.7615272e-05 0.00046645905 0.0005976132 -0.0012369181 -212.49894 0 Loop time of 14.8034 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.498751458 -212.498936996 -212.498936996 Force two-norm initial, final = 0.316181 1.26263e-05 Force max component initial, final = 0.240509 3.87374e-06 Final line search alpha, max atom move = 1 3.87374e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.67 | 13.67 | 13.67 | 0.0 | 92.34 Neigh | 0.30169 | 0.30169 | 0.30169 | 0.0 | 2.04 Comm | 0.19911 | 0.19911 | 0.19911 | 0.0 | 1.35 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.021536 | 0.021536 | 0.021536 | 0.0 | 0.15 Other | | 0.6109 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 171006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171006 -212.49962 -212.49962 3.998983 -74.729085 83.833339 2.892695 -212.49962 0 171100 -212.49972 -212.49972 -0.025858863 -0.055288834 -0.096074045 0.07378629 -212.49972 0 171200 -212.49972 -212.49972 -0.090095759 -0.075408966 0.053051179 -0.24792949 -212.49972 0 171300 -212.49972 -212.49972 0.043976419 0.051891698 0.040613748 0.03942381 -212.49972 0 171400 -212.49972 -212.49972 -0.00412571 -0.0048483581 -0.002528119 -0.005000653 -212.49972 0 171500 -212.49972 -212.49972 0.0015705456 0.0012652842 0.0025957647 0.00085058787 -212.49972 0 171600 -212.49972 -212.49972 0.0012182469 0.0016593675 0.00044303091 0.0015523422 -212.49972 0 171700 -212.49972 -212.49972 1.9296037e-05 5.0682202e-06 2.0171527e-05 3.2648363e-05 -212.49972 0 171800 -212.49972 -212.49972 -7.168452e-09 -1.6319408e-08 4.4782978e-08 -4.9968925e-08 -212.49972 0 171900 -212.49972 -212.49972 2.5002551e-09 4.1416259e-09 1.2699532e-09 2.0891861e-09 -212.49972 0 171910 -212.49972 -212.49972 -1.3193729e-08 -8.2389464e-09 2.7589966e-09 -3.4101238e-08 -212.49972 0 Loop time of 27.4134 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.499622235 -212.499717275 -212.499717275 Force two-norm initial, final = 0.351846 1.1139e-10 Force max component initial, final = 0.26252 1.06788e-10 Final line search alpha, max atom move = 1 1.06788e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.82 | 25.82 | 25.82 | 0.0 | 94.19 Neigh | 0.045169 | 0.045169 | 0.045169 | 0.0 | 0.16 Comm | 0.38529 | 0.38529 | 0.38529 | 0.0 | 1.41 Output | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.08 Modify | 0.022532 | 0.022532 | 0.022532 | 0.0 | 0.08 Other | | 1.119 | | | 4.08 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: 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 = 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 : 171910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171910 -212.48409 -212.48409 0.046738269 -4.9755165 -22.463543 27.579274 -212.48409 0 172000 -212.48418 -212.48418 -0.074248399 0.36720682 -0.19782223 -0.39212978 -212.48418 0 172100 -212.48419 -212.48419 0.004234339 0.029110329 -0.0047953638 -0.011611948 -212.48419 0 172200 -212.48419 -212.48419 0.0037746916 0.0085036904 0.0032609251 -0.00044054053 -212.48419 0 172300 -212.48419 -212.48419 -0.00043328268 -0.0019279772 -0.0022860922 0.0029142213 -212.48419 0 172400 -212.48419 -212.48419 -1.5778438e-06 -2.1485552e-06 -1.3654812e-06 -1.219495e-06 -212.48419 0 172500 -212.48419 -212.48419 -2.5610129e-07 -3.0198666e-07 -2.6866887e-07 -1.9764835e-07 -212.48419 0 172600 -212.48419 -212.48419 -2.1979096e-10 1.7397394e-09 -3.5801848e-09 1.1810725e-09 -212.48419 0 172672 -212.48419 -212.48419 1.6018017e-09 3.2954821e-09 4.1045515e-09 -2.5946286e-09 -212.48419 0 Loop time of 23.2049 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.484086127 -212.48418557 -212.48418557 Force two-norm initial, final = 0.114904 1.91908e-11 Force max component initial, final = 0.086365 1.28546e-11 Final line search alpha, max atom move = 1 1.28546e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.659 | 21.659 | 21.659 | 0.0 | 93.34 Neigh | 0.24344 | 0.24344 | 0.24344 | 0.0 | 1.05 Comm | 0.27978 | 0.27978 | 0.27978 | 0.0 | 1.21 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.01 Other | | 1.021 | | | 4.40 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: 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 = 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 : 172672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172672 -212.46906 -212.46906 5.6493454 -90.879074 74.651133 33.175977 -212.46906 0 172700 -212.46926 -212.46926 0.21795108 -0.41408201 -1.2665315 2.3344667 -212.46926 0 172800 -212.46927 -212.46927 0.0025410675 0.62065467 -1.0089331 0.39590163 -212.46927 0 172900 -212.46927 -212.46927 -0.021907498 0.03982515 -0.0664547 -0.039092943 -212.46927 0 173000 -212.46927 -212.46927 0.068610952 0.22636806 -0.036247335 0.015712136 -212.46927 0 173100 -212.46927 -212.46927 0.0013810201 0.0015687543 0.00096248609 0.0016118198 -212.46927 0 173200 -212.46927 -212.46927 9.1691899e-06 -0.00023422869 0.00038989652 -0.00012816026 -212.46927 0 173300 -212.46927 -212.46927 9.1613277e-07 -3.3460517e-06 -2.4444622e-06 8.5389122e-06 -212.46927 0 173400 -212.46927 -212.46927 6.7758055e-08 5.2456448e-09 6.4306106e-08 1.3372241e-07 -212.46927 0 173500 -212.46927 -212.46927 -9.912584e-10 -6.793679e-10 -2.6118507e-09 3.1744341e-10 -212.46927 0 173600 -212.46927 -212.46927 -6.4260801e-09 -1.5715883e-08 -3.4494333e-09 -1.1292438e-10 -212.46927 0 173613 -212.46927 -212.46927 -1.6973736e-09 -7.7691385e-10 5.9633362e-10 -4.9115407e-09 -212.46927 0 Loop time of 28.8733 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 = -212.469064551 -212.469272279 -212.469272279 Force two-norm initial, final = 0.383411 2.3043e-11 Force max component initial, final = 0.28459 1.53796e-11 Final line search alpha, max atom move = 1 1.53796e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.746 | 26.746 | 26.746 | 0.0 | 92.63 Neigh | 0.37376 | 0.37376 | 0.37376 | 0.0 | 1.29 Comm | 0.51101 | 0.51101 | 0.51101 | 0.0 | 1.77 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.022535 | 0.022535 | 0.022535 | 0.0 | 0.08 Other | | 1.22 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 173613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173613 -212.44595 -212.44595 7.5201178 -96.777953 69.438593 49.899714 -212.44595 0 173700 -212.44629 -212.44629 -0.30940774 -0.50835181 0.39083434 -0.81070575 -212.44629 0 173800 -212.44629 -212.44629 0.15126585 0.082791249 0.11176451 0.25924178 -212.44629 0 173900 -212.44629 -212.44629 0.07848116 -0.052019861 0.11635009 0.17111326 -212.44629 0 174000 -212.44629 -212.44629 -0.12168112 0.0079017947 -0.18294049 -0.19000468 -212.44629 0 174029 -212.44629 -212.44629 -0.020356933 -0.016892428 -0.013282945 -0.030895427 -212.44629 0 Loop time of 13.112 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.4459492 -212.446289508 -212.446289508 Force two-norm initial, final = 0.406054 0.000122272 Force max component initial, final = 0.303075 9.67438e-05 Final line search alpha, max atom move = 1 9.67438e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 88.64 Neigh | 0.71514 | 0.71514 | 0.71514 | 0.0 | 5.45 Comm | 0.1466 | 0.1466 | 0.1466 | 0.0 | 1.12 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.6267 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 174029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174029 -212.41883 -212.41883 8.8431007 -92.710798 61.991141 57.24896 -212.41883 0 174100 -212.41924 -212.41924 0.49925046 0.61174275 0.28090062 0.605108 -212.41924 0 174200 -212.41925 -212.41925 -0.25348411 -0.30391909 -0.18032591 -0.27620734 -212.41925 0 174300 -212.41925 -212.41925 0.27904778 0.24247578 0.36000727 0.23466027 -212.41925 0 174400 -212.41925 -212.41925 -0.012451842 -0.025533399 -0.0041231184 -0.0076990081 -212.41925 0 174500 -212.41925 -212.41925 -3.782037e-05 0.0012609357 0.00057553468 -0.0019499315 -212.41925 0 174559 -212.41925 -212.41925 -0.00021800142 -0.0010812791 -0.00037886643 0.00080614124 -212.41925 0 Loop time of 16.3061 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 = -212.41883453 -212.419247594 -212.419247594 Force two-norm initial, final = 0.394929 4.89819e-06 Force max component initial, final = 0.290351 3.38783e-06 Final line search alpha, max atom move = 1 3.38783e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 92.84 Neigh | 0.13386 | 0.13386 | 0.13386 | 0.0 | 0.82 Comm | 0.27081 | 0.27081 | 0.27081 | 0.0 | 1.66 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.01 Other | | 0.7616 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 174559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174559 -212.39146 -212.39146 10.568835 -83.74033 52.668348 62.778487 -212.39146 0 174600 -212.39184 -212.39184 -0.82473513 -2.5462803 2.4913931 -2.4193182 -212.39184 0 174700 -212.39187 -212.39187 0.27503214 0.04015606 -0.067890394 0.85283075 -212.39187 0 174800 -212.39187 -212.39187 -0.05432438 -0.36729592 0.14354638 0.060776395 -212.39187 0 174900 -212.39187 -212.39187 -0.0098166693 -0.067828537 -0.037327609 0.075706138 -212.39187 0 175000 -212.39187 -212.39187 -0.074715964 -0.05740437 -0.10646566 -0.060277865 -212.39187 0 175100 -212.39187 -212.39187 -0.00050584297 0.0071481535 0.0016269668 -0.010292649 -212.39187 0 175200 -212.39187 -212.39187 -6.0562742e-06 8.4826919e-06 1.8732002e-05 -4.5383517e-05 -212.39187 0 175300 -212.39187 -212.39187 6.9739432e-08 -4.0296057e-08 -1.4252911e-08 2.6376726e-07 -212.39187 0 175342 -212.39187 -212.39187 4.2392125e-08 -3.864001e-08 -6.6485504e-08 2.3230189e-07 -212.39187 0 Loop time of 24.3973 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 = -212.391456515 -212.391871974 -212.391871974 Force two-norm initial, final = 0.369532 7.83662e-10 Force max component initial, final = 0.262272 7.2748e-10 Final line search alpha, max atom move = 1 7.2748e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.317 | 22.317 | 22.317 | 0.0 | 91.47 Neigh | 0.60715 | 0.60715 | 0.60715 | 0.0 | 2.49 Comm | 0.4981 | 0.4981 | 0.4981 | 0.0 | 2.04 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.01 Other | | 0.9729 | | | 3.99 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: 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 = 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 : 175342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175342 -212.36689 -212.36689 10.615695 -67.574166 42.983826 56.437425 -212.36689 0 175400 -212.36721 -212.36721 -0.81960104 -1.0359661 -2.145412 0.72257489 -212.36721 0 175500 -212.36722 -212.36722 -0.34653108 -0.7874345 0.27505809 -0.52721682 -212.36722 0 175600 -212.36722 -212.36722 -0.022586087 -0.019697735 -0.040764521 -0.0072960054 -212.36722 0 175700 -212.36722 -212.36722 -0.00058240694 -0.002779997 0.0026460419 -0.0016132658 -212.36722 0 175768 -212.36722 -212.36722 -0.00015833932 -7.6092069e-05 -0.00033353646 -6.5389417e-05 -212.36722 0 Loop time of 13.4232 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.366887421 -212.367219203 -212.367219203 Force two-norm initial, final = 0.309372 1.17798e-06 Force max component initial, final = 0.211654 1.04459e-06 Final line search alpha, max atom move = 1 1.04459e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 92.44 Neigh | 0.29784 | 0.29784 | 0.29784 | 0.0 | 2.22 Comm | 0.19655 | 0.19655 | 0.19655 | 0.0 | 1.46 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.01 Other | | 0.5194 | | | 3.87 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: 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 = 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 : 175768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175768 -212.34751 -212.34751 8.4419399 -52.103549 31.584392 45.844976 -212.34751 0 175800 -212.3477 -212.3477 2.4923086 1.7329477 8.766855 -3.0228769 -212.3477 0 175900 -212.34772 -212.34772 -0.034865095 -0.032216489 -0.095360315 0.02298152 -212.34772 0 176000 -212.34772 -212.34772 -0.076670316 0.052733213 -0.22529622 -0.057447942 -212.34772 0 176100 -212.34772 -212.34772 -0.026550227 0.032075169 -0.071437326 -0.040288524 -212.34772 0 176200 -212.34772 -212.34772 0.00018924373 8.1279879e-05 0.00038251777 0.00010393356 -212.34772 0 176300 -212.34772 -212.34772 1.7224634e-06 9.7199109e-06 -2.097291e-06 -2.4552296e-06 -212.34772 0 176400 -212.34772 -212.34772 9.2633921e-08 -3.3364163e-07 -2.825833e-07 8.9412669e-07 -212.34772 0 176500 -212.34772 -212.34772 2.7561229e-08 -3.4540125e-10 4.5923516e-08 3.7105572e-08 -212.34772 0 176600 -212.34772 -212.34772 -4.8727387e-10 1.2869472e-10 -5.3413379e-10 -1.0563826e-09 -212.34772 0 176657 -212.34772 -212.34772 6.9059004e-10 1.1084255e-09 -5.872302e-10 1.5505748e-09 -212.34772 0 Loop time of 27.2593 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 = -212.347513162 -212.347715863 -212.347715863 Force two-norm initial, final = 0.240857 7.47463e-12 Force max component initial, final = 0.163209 4.85667e-12 Final line search alpha, max atom move = 1 4.85667e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.628 | 25.628 | 25.628 | 0.0 | 94.02 Neigh | 0.25718 | 0.25718 | 0.25718 | 0.0 | 0.94 Comm | 0.37567 | 0.37567 | 0.37567 | 0.0 | 1.38 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 0.9958 | | | 3.65 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: 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 = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176657 -212.3351 -212.3351 6.194423 -28.073949 18.095988 28.56123 -212.3351 0 176700 -212.33517 -212.33517 0.072643284 -0.051613532 0.01517487 0.25436852 -212.33517 0 176800 -212.33518 -212.33518 0.029346713 0.27901931 -0.25542238 0.064443212 -212.33518 0 176900 -212.33518 -212.33518 0.0015951905 0.0028835103 0.032668739 -0.030766678 -212.33518 0 177000 -212.33518 -212.33518 0.0020678613 0.0015204382 0.0014786677 0.0032044782 -212.33518 0 177100 -212.33518 -212.33518 2.1942354e-07 -1.6450481e-06 1.9785594e-06 3.2475925e-07 -212.33518 0 177200 -212.33518 -212.33518 -1.0358009e-07 -2.4906913e-07 4.923562e-07 -5.5402733e-07 -212.33518 0 177300 -212.33518 -212.33518 -1.0186336e-08 7.8913909e-10 -7.8487119e-09 -2.3499435e-08 -212.33518 0 177400 -212.33518 -212.33518 -1.270067e-09 2.2368836e-09 -9.3201788e-09 3.2730943e-09 -212.33518 0 177412 -212.33518 -212.33518 6.4495223e-10 5.2331466e-10 7.8587919e-10 6.2566284e-10 -212.33518 0 Loop time of 23.0039 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.335096432 -212.335178865 -212.335178865 Force two-norm initial, final = 0.139152 4.09149e-12 Force max component initial, final = 0.08947 2.46175e-12 Final line search alpha, max atom move = 1 2.46175e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.345 | 21.345 | 21.345 | 0.0 | 92.79 Neigh | 0.25567 | 0.25567 | 0.25567 | 0.0 | 1.11 Comm | 0.50007 | 0.50007 | 0.50007 | 0.0 | 2.17 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.042446 | 0.042446 | 0.042446 | 0.0 | 0.18 Other | | 0.8607 | | | 3.74 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: 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 = 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 : 177412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177412 -212.33071 -212.33071 3.4159762 -9.4164422 5.9226097 13.741761 -212.33071 0 177500 -212.33073 -212.33073 -0.12148177 0.038901357 -0.43479671 0.031450044 -212.33073 0 177600 -212.33073 -212.33073 0.18894725 0.23280826 0.0091973396 0.32483614 -212.33073 0 177700 -212.33073 -212.33073 0.067644564 0.13587435 -0.089336908 0.15639625 -212.33073 0 177800 -212.33073 -212.33073 0.009342179 -0.0045304587 0.028648503 0.0039084926 -212.33073 0 177900 -212.33073 -212.33073 -0.021226003 -0.029251276 -0.060263369 0.025836635 -212.33073 0 178000 -212.33073 -212.33073 0.00026784976 0.0037693398 -0.0041002778 0.0011344873 -212.33073 0 178100 -212.33073 -212.33073 0.021760094 0.0261205 0.023809902 0.015349881 -212.33073 0 178200 -212.33073 -212.33073 6.8516818e-06 0.0014913737 0.0010011351 -0.0024719538 -212.33073 0 178300 -212.33073 -212.33073 -4.4983498e-06 2.5605127e-06 -3.8441996e-06 -1.2211362e-05 -212.33073 0 178400 -212.33073 -212.33073 -3.1215352e-09 -2.6198331e-09 -1.5562476e-09 -5.1885248e-09 -212.33073 0 178464 -212.33073 -212.33073 1.166011e-09 -1.5158407e-09 -2.0150216e-10 5.2153758e-09 -212.33073 0 Loop time of 31.8518 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.330714694 -212.330730806 -212.330730806 Force two-norm initial, final = 0.0560155 3.24992e-11 Force max component initial, final = 0.0430487 1.63379e-11 Final line search alpha, max atom move = 1 1.63379e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.036 | 30.036 | 30.036 | 0.0 | 94.30 Neigh | 0.005729 | 0.005729 | 0.005729 | 0.0 | 0.02 Comm | 0.53224 | 0.53224 | 0.53224 | 0.0 | 1.67 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.07 Other | | 1.255 | | | 3.94 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178464 -212.33469 -212.33469 -3.7559262 7.8381513 -6.3940812 -12.711849 -212.33469 0 178500 -212.3347 -212.3347 0.0057966767 0.12054201 -0.60245975 0.49930777 -212.3347 0 178600 -212.3347 -212.3347 0.04359029 -0.19507089 0.17234811 0.15349365 -212.3347 0 178700 -212.3347 -212.3347 0.0030738553 0.039293545 0.013812907 -0.043884887 -212.3347 0 178800 -212.3347 -212.3347 -0.001024752 -0.0044309308 -0.0026179909 0.0039746657 -212.3347 0 178849 -212.3347 -212.3347 6.0300108e-05 -0.00038224461 0.00033626635 0.00022687858 -212.3347 0 Loop time of 11.8065 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 = -212.334691473 -212.334704781 -212.334704781 Force two-norm initial, final = 0.051402 2.45317e-06 Force max component initial, final = 0.0398232 1.19742e-06 Final line search alpha, max atom move = 1 1.19742e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 91.20 Neigh | 0.233 | 0.233 | 0.233 | 0.0 | 1.97 Comm | 0.17298 | 0.17298 | 0.17298 | 0.0 | 1.47 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.01 Other | | 0.6314 | | | 5.35 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: 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 = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178849 -212.34671 -212.34671 -7.2486097 24.986305 -18.791588 -27.940546 -212.34671 0 178900 -212.34678 -212.34678 -0.25022869 1.2274333 -0.71593977 -1.2621796 -212.34678 0 179000 -212.34679 -212.34679 -0.1084982 0.32311865 -0.47567155 -0.1729417 -212.34679 0 179100 -212.34679 -212.34679 0.19390258 0.24845383 0.081714981 0.25153894 -212.34679 0 179200 -212.34679 -212.34679 -0.046784937 -0.064799939 -0.00997253 -0.065582343 -212.34679 0 179300 -212.34679 -212.34679 -0.017637169 0.04685216 -0.069147757 -0.030615911 -212.34679 0 179400 -212.34679 -212.34679 0.0027680103 0.0021848925 0.003519656 0.0025994824 -212.34679 0 179500 -212.34679 -212.34679 1.358936e-05 2.3427681e-05 1.7200781e-05 1.396169e-07 -212.34679 0 179600 -212.34679 -212.34679 1.1863076e-05 1.3320856e-06 1.9132204e-05 1.5124939e-05 -212.34679 0 179700 -212.34679 -212.34679 -9.2813719e-06 -1.5526881e-05 -1.271831e-05 4.0107563e-07 -212.34679 0 179800 -212.34679 -212.34679 1.2484542e-07 7.5012454e-06 -1.1559562e-06 -5.970753e-06 -212.34679 0 179900 -212.34679 -212.34679 1.5536282e-06 -1.1667337e-07 2.5727439e-06 2.204814e-06 -212.34679 0 180000 -212.34679 -212.34679 -9.870728e-09 -2.4998589e-08 3.7626888e-09 -8.3762842e-09 -212.34679 0 180100 -212.34679 -212.34679 -4.0878866e-09 -1.3495037e-08 4.8512251e-09 -3.6198482e-09 -212.34679 0 180200 -212.34679 -212.34679 -3.6064668e-09 5.1226216e-09 -1.129835e-08 -4.643672e-09 -212.34679 0 180259 -212.34679 -212.34679 8.0167209e-09 2.5327562e-09 5.5226204e-09 1.5994786e-08 -212.34679 0 Loop time of 43.01 on 1 procs for 1410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.346713844 -212.346788506 -212.346788506 Force two-norm initial, final = 0.132712 5.37892e-11 Force max component initial, final = 0.087529 5.01081e-11 Final line search alpha, max atom move = 1 5.01081e-11 Iterations, force evaluations = 1410 2819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.296 | 40.296 | 40.296 | 0.0 | 93.69 Neigh | 0.17997 | 0.17997 | 0.17997 | 0.0 | 0.42 Comm | 0.63199 | 0.63199 | 0.63199 | 0.0 | 1.47 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.01 Other | | 1.898 | | | 4.41 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: 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 = 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 : 180259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180259 -212.3658 -212.3658 -8.3169469 47.541467 -30.57918 -41.913128 -212.3658 0 180300 -212.36598 -212.36598 -0.73066619 -0.49112492 -0.87072362 -0.83015004 -212.36598 0 180400 -212.36599 -212.36599 0.045573667 0.31493845 -0.11511098 -0.063106464 -212.36599 0 180500 -212.36599 -212.36599 0.010025339 0.015672606 0.0071117532 0.0072916596 -212.36599 0 180600 -212.36599 -212.36599 0.0013416038 0.0011234583 0.0013399948 0.0015613582 -212.36599 0 180700 -212.36599 -212.36599 1.4071873e-06 -8.6035756e-06 -5.3985376e-06 1.8223675e-05 -212.36599 0 180800 -212.36599 -212.36599 -2.1815242e-09 -1.3018995e-07 1.1719774e-07 6.4476385e-09 -212.36599 0 180900 -212.36599 -212.36599 4.4744175e-10 -2.1561669e-09 2.7844047e-09 7.1408744e-10 -212.36599 0 180985 -212.36599 -212.36599 9.1830947e-10 7.8143589e-10 8.8919375e-10 1.0842988e-09 -212.36599 0 Loop time of 22.5776 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.365802704 -212.365989796 -212.365989796 Force two-norm initial, final = 0.222409 6.41108e-12 Force max component initial, final = 0.148926 3.39682e-12 Final line search alpha, max atom move = 1 3.39682e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.216 | 21.216 | 21.216 | 0.0 | 93.97 Neigh | 0.25561 | 0.25561 | 0.25561 | 0.0 | 1.13 Comm | 0.40247 | 0.40247 | 0.40247 | 0.0 | 1.78 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.01 Other | | 0.7018 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 180985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180985 -212.39029 -212.39029 -10.553536 65.51484 -41.545134 -55.630315 -212.39029 0 181000 -212.39055 -212.39055 -1.5140559 7.9396297 -20.799535 8.3177378 -212.39055 0 181100 -212.39059 -212.39059 0.60864819 0.56884135 0.091588314 1.1655149 -212.39059 0 181200 -212.3906 -212.3906 0.12444004 0.52597688 -0.22557459 0.072917835 -212.3906 0 181300 -212.3906 -212.3906 0.44313252 0.34664784 0.63760213 0.34514761 -212.3906 0 181400 -212.3906 -212.3906 -0.026980992 0.085556785 0.10100735 -0.26750711 -212.3906 0 181500 -212.3906 -212.3906 0.00078071871 0.00081740438 0.001707174 -0.00018242226 -212.3906 0 181600 -212.3906 -212.3906 0.00013031423 0.00014744459 -0.00054939231 0.00079289042 -212.3906 0 181700 -212.3906 -212.3906 -1.814543e-06 -2.2929601e-05 -1.440268e-05 3.1888652e-05 -212.3906 0 181738 -212.3906 -212.3906 2.4735573e-07 -4.2106709e-08 5.2382346e-07 2.6035044e-07 -212.3906 0 Loop time of 23.408 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.390291651 -212.390604376 -212.390604376 Force two-norm initial, final = 0.301387 1.02203e-08 Force max component initial, final = 0.205216 2.37458e-09 Final line search alpha, max atom move = 0.5 1.18729e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.906 | 21.906 | 21.906 | 0.0 | 93.58 Neigh | 0.29424 | 0.29424 | 0.29424 | 0.0 | 1.26 Comm | 0.33923 | 0.33923 | 0.33923 | 0.0 | 1.45 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.01 Other | | 0.8668 | | | 3.70 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: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 181738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181738 -212.41786 -212.41786 -12.176072 78.866465 -51.578787 -63.815894 -212.41786 0 181800 -212.41825 -212.41825 1.4866845 0.91735253 0.83830174 2.7043994 -212.41825 0 181900 -212.41827 -212.41827 -0.62862081 -0.59463827 -0.67032785 -0.62089631 -212.41827 0 182000 -212.41827 -212.41827 -0.13597582 -0.43251415 -0.10819358 0.13278028 -212.41827 0 182100 -212.41827 -212.41827 -0.072413087 -0.084860785 -0.026047694 -0.10633078 -212.41827 0 182200 -212.41827 -212.41827 -0.0099792004 -0.0048659547 -0.01743927 -0.007632377 -212.41827 0 182300 -212.41827 -212.41827 -0.023313529 -0.042878413 -0.035295788 0.0082336143 -212.41827 0 182400 -212.41827 -212.41827 -0.00026183138 -0.00039257578 3.8632089e-05 -0.00043155044 -212.41827 0 182500 -212.41827 -212.41827 -3.3367019e-06 -2.9135496e-05 -2.849368e-05 4.761907e-05 -212.41827 0 182523 -212.41827 -212.41827 1.3120971e-07 5.0675935e-07 2.8942733e-07 -4.0255754e-07 -212.41827 0 Loop time of 24.301 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.417859659 -212.418270829 -212.418270829 Force two-norm initial, final = 0.35897 3.04378e-09 Force max component initial, final = 0.24702 1.5866e-09 Final line search alpha, max atom move = 1 1.5866e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.441 | 22.441 | 22.441 | 0.0 | 92.35 Neigh | 0.30149 | 0.30149 | 0.30149 | 0.0 | 1.24 Comm | 0.37334 | 0.37334 | 0.37334 | 0.0 | 1.54 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.09 Modify | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.09 Other | | 1.142 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 182523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182523 -212.44544 -212.44544 -12.087584 85.240291 -61.409762 -60.093282 -212.44544 0 182600 -212.44584 -212.44584 -0.052141302 -0.82726941 -0.87110781 1.5419533 -212.44584 0 182700 -212.44586 -212.44586 0.14968486 1.1857081 -0.64351192 -0.093141595 -212.44586 0 182800 -212.44586 -212.44586 -0.24322781 -0.24999924 -0.15294942 -0.32673477 -212.44586 0 182900 -212.44586 -212.44586 0.012458626 -0.044679081 -0.037629266 0.11968422 -212.44586 0 183000 -212.44586 -212.44586 0.00042739895 0.00022340749 0.0008504916 0.00020829776 -212.44586 0 183100 -212.44586 -212.44586 3.3022144e-05 0.00016048521 0.00010695514 -0.00016837392 -212.44586 0 183200 -212.44586 -212.44586 2.5119038e-06 6.1285827e-06 4.0086669e-06 -2.601538e-06 -212.44586 0 183300 -212.44586 -212.44586 -2.8213145e-10 1.4020148e-08 -3.508569e-09 -1.1357973e-08 -212.44586 0 183400 -212.44586 -212.44586 -8.102479e-09 -7.3627224e-09 -6.967323e-09 -9.9773916e-09 -212.44586 0 183420 -212.44586 -212.44586 -7.5826276e-09 -7.2781462e-09 -8.4946592e-09 -6.9750773e-09 -212.44586 0 Loop time of 28.1888 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.44543987 -212.445859235 -212.445859235 Force two-norm initial, final = 0.381392 5.25879e-11 Force max component initial, final = 0.266963 2.66094e-11 Final line search alpha, max atom move = 1 2.66094e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.236 | 25.236 | 25.236 | 0.0 | 89.52 Neigh | 1.2704 | 1.2704 | 1.2704 | 0.0 | 4.51 Comm | 0.67289 | 0.67289 | 0.67289 | 0.0 | 2.39 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.01 Other | | 1.007 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 106 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 : 183420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183420 -212.46924 -212.46924 -9.9836312 90.949536 -67.635419 -53.265011 -212.46924 0 183500 -212.46959 -212.46959 -0.069929549 -0.10519857 -0.27952451 0.17493443 -212.46959 0 183600 -212.46959 -212.46959 0.052140793 0.047939109 0.0053795629 0.10310371 -212.46959 0 183700 -212.46959 -212.46959 0.1788751 -0.017976126 0.59765179 -0.043050375 -212.46959 0 183800 -212.4696 -212.4696 -0.0077430598 0.0030675086 0.01138917 -0.037685858 -212.4696 0 183900 -212.4696 -212.4696 0.00078330062 -0.0021360503 0.0054450378 -0.00095908568 -212.4696 0 184000 -212.4696 -212.4696 0.0031600228 0.0030546929 0.0022041397 0.0042212357 -212.4696 0 184100 -212.4696 -212.4696 -6.5155012e-06 -2.0725061e-05 -6.4944411e-05 6.6122968e-05 -212.4696 0 184200 -212.4696 -212.4696 -3.410106e-09 2.1475593e-07 -2.4929639e-07 2.431014e-08 -212.4696 0 184300 -212.4696 -212.4696 -2.9772997e-09 -2.8481478e-09 1.9072207e-11 -6.1028235e-09 -212.4696 0 184375 -212.4696 -212.4696 -8.7957608e-10 -9.4067254e-10 -3.7102478e-10 -1.3270309e-09 -212.4696 0 Loop time of 29.4788 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 = -212.469243309 -212.469595012 -212.469595012 Force two-norm initial, final = 0.393879 6.37374e-12 Force max component initial, final = 0.284822 4.15619e-12 Final line search alpha, max atom move = 1 4.15619e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.164 | 27.164 | 27.164 | 0.0 | 92.15 Neigh | 0.63012 | 0.63012 | 0.63012 | 0.0 | 2.14 Comm | 0.52075 | 0.52075 | 0.52075 | 0.0 | 1.77 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.01 Other | | 1.162 | | | 3.94 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: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 184375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184375 -212.4852 -212.4852 -7.3547337 87.849325 -72.641217 -37.272309 -212.4852 0 184400 -212.4854 -212.4854 1.7238629 1.6888108 5.4920465 -2.0092687 -212.4854 0 184500 -212.48542 -212.48542 -0.473426 -0.94074941 -0.87409841 0.39456982 -212.48542 0 184600 -212.48542 -212.48542 -0.12458413 -0.18878008 -0.48506196 0.30008965 -212.48542 0 184700 -212.48542 -212.48542 -0.071995184 0.30214032 -0.22285414 -0.29527173 -212.48542 0 184800 -212.48542 -212.48542 0.016621268 0.017355371 0.0094563546 0.02305208 -212.48542 0 184900 -212.48542 -212.48542 0.0036104735 0.018830068 0.012345173 -0.02034382 -212.48542 0 185000 -212.48542 -212.48542 -0.0018787993 -0.0028573659 -0.0046676385 0.0018886065 -212.48542 0 185100 -212.48542 -212.48542 -0.00012349058 -0.0001249761 -0.00011216574 -0.0001333299 -212.48542 0 185200 -212.48542 -212.48542 2.4230572e-07 1.2893572e-07 1.2535124e-07 4.726302e-07 -212.48542 0 185252 -212.48542 -212.48542 -4.6495772e-10 -1.7158254e-09 7.1885134e-09 -6.8675612e-09 -212.48542 0 Loop time of 26.8882 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.485201911 -212.485419907 -212.485419907 Force two-norm initial, final = 0.376382 5.2375e-11 Force max component initial, final = 0.275096 2.25169e-11 Final line search alpha, max atom move = 1 2.25169e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.259 | 25.259 | 25.259 | 0.0 | 93.94 Neigh | 0.090436 | 0.090436 | 0.090436 | 0.0 | 0.34 Comm | 0.49252 | 0.49252 | 0.49252 | 0.0 | 1.83 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.08 Other | | 1.023 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 185252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185252 -212.48939 -212.48939 -1.6154136 79.022393 -74.536415 -9.3322187 -212.48939 0 185300 -212.48949 -212.48949 -0.21085247 -0.25243416 -0.45208093 0.071957679 -212.48949 0 185400 -212.48949 -212.48949 0.304234 -0.37219029 1.1807657 0.10412658 -212.48949 0 185500 -212.48949 -212.48949 -0.0033005419 -0.015126051 0.0084086742 -0.0031842485 -212.48949 0 185600 -212.48949 -212.48949 -0.00015168814 0.00086880657 -0.0012143275 -0.00010954353 -212.48949 0 185700 -212.48949 -212.48949 1.8141723e-06 1.7442171e-06 1.6768766e-06 2.0214232e-06 -212.48949 0 185706 -212.48949 -212.48949 7.0522387e-09 -5.6813921e-07 5.9508252e-07 -5.7865926e-09 -212.48949 0 Loop time of 13.9095 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 = -212.489391723 -212.4894932 -212.4894932 Force two-norm initial, final = 0.341519 3.18653e-09 Force max component initial, final = 0.247444 1.864e-09 Final line search alpha, max atom move = 1 1.864e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.987 | 12.987 | 12.987 | 0.0 | 93.37 Neigh | 0.05105 | 0.05105 | 0.05105 | 0.0 | 0.37 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.7535 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 185706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185706 -212.47849 -212.47849 6.6878946 65.310622 -73.075125 27.828187 -212.47849 0 185800 -212.47862 -212.47862 0.14286 0.71174899 -0.84072268 0.55755368 -212.47862 0 185900 -212.47863 -212.47863 0.017976951 0.22031581 -0.37418035 0.20779539 -212.47863 0 186000 -212.47863 -212.47863 -0.068784483 -0.4791329 0.27822919 -0.0054497344 -212.47863 0 186100 -212.47863 -212.47863 -0.0028334397 -0.068894808 0.017860919 0.04253357 -212.47863 0 186200 -212.47863 -212.47863 -0.0002502313 -0.00062735483 -0.0008190205 0.00069568144 -212.47863 0 186300 -212.47863 -212.47863 -2.8474728e-06 -4.7010603e-07 9.1298577e-07 -8.9852981e-06 -212.47863 0 186400 -212.47863 -212.47863 -3.0702262e-09 6.8810993e-08 3.184927e-08 -1.0987094e-07 -212.47863 0 186500 -212.47863 -212.47863 1.0217495e-09 3.4524843e-09 -4.0056445e-10 1.3328531e-11 -212.47863 0 186506 -212.47863 -212.47863 6.1496575e-10 -2.9192513e-09 1.9174765e-09 2.8466721e-09 -212.47863 0 Loop time of 24.382 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 = -212.478490425 -212.478627373 -212.478627373 Force two-norm initial, final = 0.319558 1.42719e-11 Force max component initial, final = 0.228819 9.13874e-12 Final line search alpha, max atom move = 1 9.13874e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.031 | 23.031 | 23.031 | 0.0 | 94.46 Neigh | 0.066236 | 0.066236 | 0.066236 | 0.0 | 0.27 Comm | 0.38017 | 0.38017 | 0.38017 | 0.0 | 1.56 Output | 0.02076 | 0.02076 | 0.02076 | 0.0 | 0.09 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.01 Other | | 0.8821 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 186506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186506 -212.45064 -212.45064 9.9608934 40.747327 -70.021065 59.156419 -212.45064 0 186600 -212.45103 -212.45103 3.1251288 2.3264853 4.8671211 2.1817798 -212.45103 0 186700 -212.45104 -212.45104 -0.31864816 -0.052372918 -0.32824426 -0.57532731 -212.45104 0 186800 -212.45104 -212.45104 0.13987063 0.38985771 0.36633178 -0.33657761 -212.45104 0 186900 -212.45104 -212.45104 -0.026351471 -0.032377371 -0.029651899 -0.017025142 -212.45104 0 187000 -212.45104 -212.45104 0.0054727793 0.019184616 0.051360891 -0.054127169 -212.45104 0 187100 -212.45104 -212.45104 -3.1434714e-05 0.00023420513 -0.00090204003 0.00057353076 -212.45104 0 187129 -212.45104 -212.45104 3.8819211e-06 -9.1768471e-05 -7.8937243e-05 0.00018235148 -212.45104 0 Loop time of 19.5816 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 = -212.450643198 -212.451041092 -212.451041092 Force two-norm initial, final = 0.317167 9.02941e-07 Force max component initial, final = 0.219264 5.70952e-07 Final line search alpha, max atom move = 1 5.70952e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.103 | 18.103 | 18.103 | 0.0 | 92.45 Neigh | 0.49317 | 0.49317 | 0.49317 | 0.0 | 2.52 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.88 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.01 Other | | 0.8114 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 187129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187129 -212.40573 -212.40573 20.824863 20.315212 -63.307157 105.46653 -212.40573 0 187200 -212.40671 -212.40671 -0.84676404 -0.62181197 0.34536384 -2.263844 -212.40671 0 187300 -212.40673 -212.40673 0.016882683 -0.034623008 0.13507877 -0.049807713 -212.40673 0 187400 -212.40673 -212.40673 0.066339739 0.028519427 -0.14994765 0.32044744 -212.40673 0 187500 -212.40673 -212.40673 0.0022441121 0.013811526 0.0081875888 -0.015266779 -212.40673 0 187600 -212.40673 -212.40673 -4.4288583e-05 -0.00046521134 0.00026867427 6.3671329e-05 -212.40673 0 187700 -212.40673 -212.40673 -5.2092988e-08 4.199812e-06 1.4111416e-07 -4.4972052e-06 -212.40673 0 187800 -212.40673 -212.40673 4.5036881e-08 3.9311941e-08 4.3907119e-08 5.1891583e-08 -212.40673 0 187900 -212.40673 -212.40673 1.2588233e-08 7.3488285e-09 2.0482743e-08 9.9331275e-09 -212.40673 0 187915 -212.40673 -212.40673 4.1435468e-10 -1.5993786e-09 -1.0270773e-09 3.8695199e-09 -212.40673 0 Loop time of 24.4001 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 = -212.405733943 -212.406729056 -212.406729056 Force two-norm initial, final = 0.396876 1.44096e-11 Force max component initial, final = 0.330278 1.21157e-11 Final line search alpha, max atom move = 1 1.21157e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.421 | 22.421 | 22.421 | 0.0 | 91.89 Neigh | 0.54561 | 0.54561 | 0.54561 | 0.0 | 2.24 Comm | 0.42763 | 0.42763 | 0.42763 | 0.0 | 1.75 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0019794 | 0.0019794 | 0.0019794 | 0.0 | 0.01 Other | | 1.003 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 187915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187915 -212.34574 -212.34574 27.585458 -4.7491517 -55.745816 143.25134 -212.34574 0 188000 -212.34747 -212.34747 0.69214735 0.93796535 2.0349407 -0.89646406 -212.34747 0 188100 -212.34749 -212.34749 0.48739783 0.46733112 0.14136257 0.8534998 -212.34749 0 188200 -212.3475 -212.3475 0.055811945 -0.047317986 -0.54899422 0.76374805 -212.3475 0 188300 -212.3475 -212.3475 0.0015282871 -0.024365877 -0.010506323 0.039457062 -212.3475 0 188400 -212.3475 -212.3475 0.022510314 0.11591767 -0.043317022 -0.0050697101 -212.3475 0 188500 -212.3475 -212.3475 0.0026577505 0.0018249845 0.0028296962 0.0033185707 -212.3475 0 188600 -212.3475 -212.3475 7.1448608e-05 8.0818274e-05 3.7682664e-05 9.5844887e-05 -212.3475 0 188621 -212.3475 -212.3475 3.1695104e-09 2.6361792e-09 -7.866336e-08 8.5535712e-08 -212.3475 0 Loop time of 22.1083 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 = -212.345737275 -212.347496764 -212.347496764 Force two-norm initial, final = 0.491122 1.03588e-08 Force max component initial, final = 0.448662 2.50134e-09 Final line search alpha, max atom move = 0.5 1.25067e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.172 | 20.172 | 20.172 | 0.0 | 91.24 Neigh | 0.5335 | 0.5335 | 0.5335 | 0.0 | 2.41 Comm | 0.39081 | 0.39081 | 0.39081 | 0.0 | 1.77 Output | 0.040986 | 0.040986 | 0.040986 | 0.0 | 0.19 Modify | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.01 Other | | 0.9693 | | | 4.38 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: 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 = 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 : 188621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188621 -212.27412 -212.27412 29.140532 -29.061091 -47.558609 164.04129 -212.27412 0 188700 -212.27652 -212.27652 -1.9363723 -5.2305999 2.2606755 -2.8391927 -212.27652 0 188800 -212.27656 -212.27656 0.46346 0.27201539 0.37708168 0.74128294 -212.27656 0 188900 -212.27656 -212.27656 -0.010141333 -0.078355839 -0.20547053 0.25340237 -212.27656 0 189000 -212.27656 -212.27656 -0.79968209 -1.4775434 -1.0584521 0.13694918 -212.27656 0 189100 -212.27656 -212.27656 -0.0079250504 0.098478247 -0.10731702 -0.014936376 -212.27656 0 189200 -212.27656 -212.27656 -0.00017327992 -0.00014316303 -0.0001696168 -0.00020705992 -212.27656 0 189230 -212.27656 -212.27656 -1.1395597e-06 8.3299393e-07 -4.1575517e-07 -3.8359178e-06 -212.27656 0 Loop time of 19.2882 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.27411672 -212.2765624 -212.2765624 Force two-norm initial, final = 0.554875 4.11225e-08 Force max component initial, final = 0.513867 1.20132e-08 Final line search alpha, max atom move = 1 1.20132e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.447 | 17.447 | 17.447 | 0.0 | 90.45 Neigh | 0.76333 | 0.76333 | 0.76333 | 0.0 | 3.96 Comm | 0.37646 | 0.37646 | 0.37646 | 0.0 | 1.95 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.01 Other | | 0.6998 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189230 -212.1951 -212.1951 34.750394 -47.422948 -38.116241 189.79037 -212.1951 0 189300 -212.19803 -212.19803 -0.50897 0.057719085 -1.0165964 -0.56803271 -212.19803 0 189400 -212.1981 -212.1981 0.047735662 0.36292014 -0.43546797 0.21575481 -212.1981 0 189500 -212.19811 -212.19811 0.059694709 0.27252175 -0.27577902 0.1823414 -212.19811 0 189600 -212.19811 -212.19811 -0.011435775 -0.03399016 -0.034228881 0.033911717 -212.19811 0 189700 -212.19811 -212.19811 -0.0097040708 0.0045327981 -0.012753267 -0.020891744 -212.19811 0 189800 -212.19811 -212.19811 0.012478201 0.0080449098 -0.006867597 0.036257289 -212.19811 0 189900 -212.19811 -212.19811 -0.0015659319 -0.0020143288 -0.0012658836 -0.0014175832 -212.19811 0 190000 -212.19811 -212.19811 -0.00034331725 -0.00035763863 -0.00030477807 -0.00036753505 -212.19811 0 190100 -212.19811 -212.19811 4.1948533e-07 1.3171668e-06 1.3823093e-06 -1.4410201e-06 -212.19811 0 190200 -212.19811 -212.19811 -8.7086043e-08 -7.1617001e-08 -1.200404e-07 -6.9600724e-08 -212.19811 0 190213 -212.19811 -212.19811 -1.3074223e-08 -4.2683977e-08 -1.3836383e-08 1.7297692e-08 -212.19811 0 Loop time of 30.6021 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 = -212.195102204 -212.198105989 -212.198105989 Force two-norm initial, final = 0.637695 1.5208e-10 Force max component initial, final = 0.594656 1.33801e-10 Final line search alpha, max atom move = 1 1.33801e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.005 | 28.005 | 28.005 | 0.0 | 91.51 Neigh | 0.76308 | 0.76308 | 0.76308 | 0.0 | 2.49 Comm | 0.37632 | 0.37632 | 0.37632 | 0.0 | 1.23 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0024648 | 0.0024648 | 0.0024648 | 0.0 | 0.01 Other | | 1.455 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190213 -212.11303 -212.11303 36.617993 -60.786166 -30.103489 200.74363 -212.11303 0 190300 -212.11624 -212.11624 -3.0185579 -5.7572611 -6.1507007 2.8522881 -212.11624 0 190400 -212.11628 -212.11628 0.28744852 0.076190737 0.20564167 0.58051314 -212.11628 0 190500 -212.11628 -212.11628 0.026851291 -0.074272409 -0.042648927 0.19747521 -212.11628 0 190600 -212.11628 -212.11628 0.022743144 0.013231736 0.03895774 0.016039957 -212.11628 0 190700 -212.11628 -212.11628 0.016270022 0.012131739 0.024550822 0.012127505 -212.11628 0 190800 -212.11628 -212.11628 0.01501938 0.019958771 0.0054566199 0.019642748 -212.11628 0 190900 -212.11628 -212.11628 0.0067733051 0.004355052 0.0013224744 0.014642389 -212.11628 0 191000 -212.11628 -212.11628 0.00027515084 -0.0020504634 0.0035979216 -0.00072200572 -212.11628 0 191021 -212.11628 -212.11628 0.0055595652 0.012099044 -0.00024590601 0.0048255577 -212.11628 0 Loop time of 25.469 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.113030257 -212.116281668 -212.116281668 Force two-norm initial, final = 0.677814 4.17499e-05 Force max component initial, final = 0.629131 3.79381e-05 Final line search alpha, max atom move = 1 3.79381e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.61 | 23.61 | 23.61 | 0.0 | 92.70 Neigh | 0.50011 | 0.50011 | 0.50011 | 0.0 | 1.96 Comm | 0.29624 | 0.29624 | 0.29624 | 0.0 | 1.16 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 0.01 Other | | 1.06 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 191021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191021 -212.03179 -212.03179 35.952968 -70.520913 -24.315202 202.69502 -212.03179 0 191100 -212.03494 -212.03494 -0.79927063 -0.57464754 -0.94241543 -0.88074892 -212.03494 0 191200 -212.03499 -212.03499 -0.077594647 -0.11606418 -0.12595182 0.0092320627 -212.03499 0 191300 -212.03499 -212.03499 0.0051112809 0.041930915 0.032157228 -0.0587543 -212.03499 0 191400 -212.03499 -212.03499 0.072066223 0.047979106 0.0029502417 0.16526932 -212.03499 0 191500 -212.03499 -212.03499 0.0051230761 0.058420303 0.012217631 -0.055268706 -212.03499 0 191600 -212.03499 -212.03499 -0.0025030478 -0.00059909745 -0.0067505884 -0.00015945741 -212.03499 0 191700 -212.03499 -212.03499 0.0074153909 0.0021584759 0.018650128 0.0014375686 -212.03499 0 191800 -212.03499 -212.03499 -6.4317112e-05 0.00040656141 0.0001680149 -0.00076752764 -212.03499 0 191900 -212.03499 -212.03499 -2.343038e-06 -3.6635098e-06 -3.353121e-06 -1.2483075e-08 -212.03499 0 192000 -212.03499 -212.03499 3.3493003e-08 -1.6527142e-08 2.8137655e-07 -1.643704e-07 -212.03499 0 192044 -212.03499 -212.03499 7.9524586e-09 1.4837404e-08 -1.2488393e-09 1.0268811e-08 -212.03499 0 Loop time of 31.7165 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 = -212.031793714 -212.03498881 -212.03498881 Force two-norm initial, final = 0.690497 7.58458e-11 Force max component initial, final = 0.635414 4.65376e-11 Final line search alpha, max atom move = 1 4.65376e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.223 | 29.223 | 29.223 | 0.0 | 92.14 Neigh | 0.45788 | 0.45788 | 0.45788 | 0.0 | 1.44 Comm | 0.58302 | 0.58302 | 0.58302 | 0.0 | 1.84 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.002605 | 0.002605 | 0.002605 | 0.0 | 0.01 Other | | 1.449 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 192044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192044 -211.95473 -211.95473 33.288555 -76.512532 -19.080776 195.45897 -211.95473 0 192100 -211.95752 -211.95752 4.9745018 2.2686307 17.396293 -4.7414184 -211.95752 0 192200 -211.95762 -211.95762 -0.77013642 0.59697705 -2.4308354 -0.47655088 -211.95762 0 192300 -211.95762 -211.95762 -0.25078754 -0.49438469 -0.1423895 -0.11558842 -211.95762 0 192400 -211.95762 -211.95762 -0.25804162 -0.27334073 -0.22266321 -0.27812091 -211.95762 0 192500 -211.95762 -211.95762 -0.021502622 -0.025382757 0.0042255744 -0.043350682 -211.95762 0 192600 -211.95762 -211.95762 -0.0070376431 -0.0060660568 -0.01153918 -0.0035076925 -211.95762 0 192700 -211.95762 -211.95762 -0.00076583927 -0.0036223008 -0.00091877036 0.0022435534 -211.95762 0 192800 -211.95762 -211.95762 -0.00017410388 -0.00018788266 -0.00017117207 -0.00016325692 -211.95762 0 192896 -211.95762 -211.95762 -9.80108e-06 -1.9733215e-06 -1.9201525e-05 -8.2283938e-06 -211.95762 0 Loop time of 26.7323 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 = -211.954731733 -211.95761727 -211.95761727 Force two-norm initial, final = 0.673356 6.62226e-08 Force max component initial, final = 0.612892 6.02216e-08 Final line search alpha, max atom move = 1 6.02216e-08 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.355 | 24.355 | 24.355 | 0.0 | 91.11 Neigh | 0.77002 | 0.77002 | 0.77002 | 0.0 | 2.88 Comm | 0.37516 | 0.37516 | 0.37516 | 0.0 | 1.40 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.08 Other | | 1.21 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 192896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192896 -211.88462 -211.88462 30.365639 -74.066039 -14.167907 179.33086 -211.88462 0 192900 -211.88609 -211.88609 53.624464 139.46565 -36.475492 57.883236 -211.88609 0 193000 -211.88698 -211.88698 2.3669878 4.0852057 2.8784293 0.13732849 -211.88698 0 193100 -211.887 -211.887 -0.13760091 -0.63958896 0.26924939 -0.042463166 -211.887 0 193200 -211.88701 -211.88701 -0.40644392 -0.5865606 -0.59201011 -0.04076105 -211.88701 0 193300 -211.88701 -211.88701 0.042977059 0.01349532 0.0772864 0.038149457 -211.88701 0 193400 -211.88701 -211.88701 -0.021855893 -0.031108868 -0.026449344 -0.0080094681 -211.88701 0 193500 -211.88701 -211.88701 0.0023387829 -0.0095289613 0.0072187774 0.0093265324 -211.88701 0 193527 -211.88701 -211.88701 -0.011023898 -0.0086507105 -0.0056038513 -0.018817131 -211.88701 0 Loop time of 20.2929 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 = -211.884622562 -211.887006304 -211.887006304 Force two-norm initial, final = 0.621442 6.80337e-05 Force max component initial, final = 0.562466 5.9009e-05 Final line search alpha, max atom move = 1 5.9009e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.287 | 18.287 | 18.287 | 0.0 | 90.12 Neigh | 0.84118 | 0.84118 | 0.84118 | 0.0 | 4.15 Comm | 0.31592 | 0.31592 | 0.31592 | 0.0 | 1.56 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.8471 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 193527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193527 -211.82348 -211.82348 28.704267 -65.149067 -9.424165 160.68603 -211.82348 0 193600 -211.82527 -211.82527 1.1851023 0.58408677 3.3937933 -0.42257328 -211.82527 0 193700 -211.82531 -211.82531 -1.9369155 -3.387368 -1.8776347 -0.5457438 -211.82531 0 193800 -211.82532 -211.82532 0.068678203 0.37853584 -0.047153929 -0.12534731 -211.82532 0 193900 -211.82532 -211.82532 0.22863036 0.069780969 0.13138535 0.48472476 -211.82532 0 194000 -211.82532 -211.82532 -0.17007722 -0.18008412 -0.28593932 -0.044208211 -211.82532 0 194100 -211.82532 -211.82532 -0.020578889 -0.029725611 -7.0061573e-05 -0.031940993 -211.82532 0 194200 -211.82532 -211.82532 -0.00054208452 -0.0012905401 -0.0012136687 0.00087795521 -211.82532 0 194300 -211.82532 -211.82532 -7.6189451e-06 -3.8584036e-06 -1.2561326e-05 -6.4371057e-06 -211.82532 0 194396 -211.82532 -211.82532 -1.2004077e-08 -1.182254e-08 -6.0518031e-09 -1.8137886e-08 -211.82532 0 Loop time of 27.4379 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.823480597 -211.825323301 -211.825323301 Force two-norm initial, final = 0.554422 8.8791e-11 Force max component initial, final = 0.504106 5.68946e-11 Final line search alpha, max atom move = 1 5.68946e-11 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.753 | 24.753 | 24.753 | 0.0 | 90.21 Neigh | 0.96088 | 0.96088 | 0.96088 | 0.0 | 3.50 Comm | 0.5617 | 0.5617 | 0.5617 | 0.0 | 2.05 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.01 Other | | 1.16 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 194396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194396 -211.77296 -211.77296 25.403219 -52.469731 -4.1455414 132.82493 -211.77296 0 194400 -211.77375 -211.77375 3.6952811 71.077821 -56.743438 -3.2485391 -211.77375 0 194500 -211.77423 -211.77423 0.47886656 0.35875414 0.16565936 0.91218619 -211.77423 0 194600 -211.77423 -211.77423 0.34305915 0.93841094 0.43280032 -0.3420338 -211.77423 0 194700 -211.77423 -211.77423 0.24478781 0.011261986 0.3772288 0.34587266 -211.77423 0 194800 -211.77423 -211.77423 -0.049344897 0.012660786 -0.094644688 -0.066050791 -211.77423 0 194900 -211.77423 -211.77423 -0.0010352114 -0.0020212037 -0.00045914664 -0.00062528381 -211.77423 0 195000 -211.77423 -211.77423 7.1275162e-05 5.7709205e-05 0.00014694851 9.1677648e-06 -211.77423 0 195100 -211.77423 -211.77423 3.3638298e-05 1.7827292e-05 -6.2119154e-05 0.00014520676 -211.77423 0 195200 -211.77423 -211.77423 6.5101607e-10 -1.2421881e-09 2.9873343e-09 2.07902e-10 -211.77423 0 195300 -211.77423 -211.77423 -4.4627975e-10 4.8135307e-10 -1.8036993e-09 -1.6492968e-11 -211.77423 0 195317 -211.77423 -211.77423 9.9161286e-10 6.721337e-10 5.8130698e-10 1.7213979e-09 -211.77423 0 Loop time of 28.6268 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 = -211.772963439 -211.774232347 -211.774232347 Force two-norm initial, final = 0.456366 6.1522e-12 Force max component initial, final = 0.416795 5.40113e-12 Final line search alpha, max atom move = 1 5.40113e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.441 | 26.441 | 26.441 | 0.0 | 92.37 Neigh | 0.47521 | 0.47521 | 0.47521 | 0.0 | 1.66 Comm | 0.37977 | 0.37977 | 0.37977 | 0.0 | 1.33 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 0.01 Other | | 1.328 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 195317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195317 -211.73422 -211.73422 18.682667 -42.665819 -4.1366812 102.8505 -211.73422 0 195400 -211.73496 -211.73496 0.53350824 1.4372202 -2.3596397 2.5229442 -211.73496 0 195500 -211.73497 -211.73497 -0.61832648 -0.074556971 -1.4746837 -0.30573879 -211.73497 0 195600 -211.73497 -211.73497 -0.18913721 -0.36687542 -0.33728524 0.13674901 -211.73497 0 195700 -211.73497 -211.73497 -0.19729956 -0.46753648 -0.028386154 -0.09597604 -211.73497 0 195800 -211.73497 -211.73497 -0.00444256 -0.0065998586 0.013185385 -0.019913207 -211.73497 0 195900 -211.73497 -211.73497 -0.0041777504 -0.0053475046 -0.016430846 0.009245099 -211.73497 0 196000 -211.73497 -211.73497 -0.0038669555 0.013350376 -0.0090356935 -0.015915549 -211.73497 0 196100 -211.73497 -211.73497 0.00090468657 0.00094457317 0.00097823743 0.00079124911 -211.73497 0 196200 -211.73497 -211.73497 2.9339456e-08 -3.8869929e-07 -3.2346205e-07 8.001797e-07 -211.73497 0 196300 -211.73497 -211.73497 1.7459718e-10 -7.9949994e-10 -2.9422473e-10 1.6175162e-09 -211.73497 0 196331 -211.73497 -211.73497 -2.2992091e-09 -1.0571578e-08 -7.5858722e-09 1.1259823e-08 -211.73497 0 Loop time of 31.3168 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 = -211.734220164 -211.734968101 -211.734968101 Force two-norm initial, final = 0.3558 5.4543e-11 Force max component initial, final = 0.322805 3.53372e-11 Final line search alpha, max atom move = 1 3.53372e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.114 | 29.114 | 29.114 | 0.0 | 92.96 Neigh | 0.41902 | 0.41902 | 0.41902 | 0.0 | 1.34 Comm | 0.58851 | 0.58851 | 0.58851 | 0.0 | 1.88 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.018555 | 0.018555 | 0.018555 | 0.0 | 0.06 Other | | 1.177 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 196331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196331 -211.70791 -211.70791 12.412453 -29.87033 -3.3004046 70.408093 -211.70791 0 196400 -211.70824 -211.70824 -1.6214039 0.60695616 -0.77621994 -4.6949479 -211.70824 0 196500 -211.70826 -211.70826 -0.55969747 -0.37480284 -0.63781439 -0.66647518 -211.70826 0 196600 -211.70826 -211.70826 -0.023989585 -0.13875533 0.18134821 -0.11456163 -211.70826 0 196700 -211.70826 -211.70826 -0.074044152 -0.2447407 -0.019236895 0.041845135 -211.70826 0 196800 -211.70826 -211.70826 -0.0024126817 0.031665012 0.0088372474 -0.047740304 -211.70826 0 196900 -211.70826 -211.70826 0.010741656 0.0035040464 -0.0037782095 0.032499132 -211.70826 0 197000 -211.70826 -211.70826 -0.0024158965 -0.012047603 -0.011230776 0.016030689 -211.70826 0 197100 -211.70826 -211.70826 0.00097832443 0.0075912562 0.002559685 -0.0072159679 -211.70826 0 197200 -211.70826 -211.70826 0.00081966545 0.00027761666 0.0016268973 0.00055448243 -211.70826 0 197266 -211.70826 -211.70826 1.1626042e-05 -5.3787174e-05 3.2223456e-05 5.6441843e-05 -211.70826 0 Loop time of 28.8189 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.707907075 -211.70825638 -211.70825638 Force two-norm initial, final = 0.244441 2.71991e-07 Force max component initial, final = 0.221015 1.77165e-07 Final line search alpha, max atom move = 1 1.77165e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.701 | 26.701 | 26.701 | 0.0 | 92.65 Neigh | 0.38869 | 0.38869 | 0.38869 | 0.0 | 1.35 Comm | 0.52788 | 0.52788 | 0.52788 | 0.0 | 1.83 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.01 Other | | 1.198 | | | 4.16 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: 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 : 197266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197266 -211.69442 -211.69442 5.6060896 -16.973394 -1.4632792 35.254942 -211.69442 0 197300 -211.69451 -211.69451 -0.0039002866 0.04864999 -0.046959483 -0.013391367 -211.69451 0 197400 -211.69452 -211.69452 0.27054404 0.18603417 0.022659346 0.6029386 -211.69452 0 197500 -211.69452 -211.69452 0.0049103305 0.067342234 -0.036015267 -0.016595976 -211.69452 0 197600 -211.69452 -211.69452 -0.0029916464 -0.0022978644 -0.0035983487 -0.0030787263 -211.69452 0 197700 -211.69452 -211.69452 3.4378452e-06 2.4906658e-06 3.9909917e-06 3.831878e-06 -211.69452 0 197800 -211.69452 -211.69452 2.3158649e-07 2.437462e-07 3.0170378e-07 1.4930949e-07 -211.69452 0 197837 -211.69452 -211.69452 -3.6120844e-11 6.1018948e-09 -8.5522667e-09 2.3420094e-09 -211.69452 0 Loop time of 17.5838 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.694420458 -211.694516845 -211.694516845 Force two-norm initial, final = 0.125116 3.95043e-11 Force max component initial, final = 0.110678 2.68496e-11 Final line search alpha, max atom move = 1 2.68496e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.269 | 16.269 | 16.269 | 0.0 | 92.52 Neigh | 0.091742 | 0.091742 | 0.091742 | 0.0 | 0.52 Comm | 0.25816 | 0.25816 | 0.25816 | 0.0 | 1.47 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.062249 | 0.062249 | 0.062249 | 0.0 | 0.35 Other | | 0.9021 | | | 5.13 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: 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 = 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 : 197837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197837 -211.69406 -211.69406 -0.19929962 -2.2313923 0.31607128 1.3174222 -211.69406 0 197900 -211.69407 -211.69407 -0.33831449 -0.55747965 -0.10059634 -0.35686748 -211.69407 0 198000 -211.69407 -211.69407 -0.017795574 0.15000198 0.11089854 -0.31428724 -211.69407 0 198100 -211.69407 -211.69407 0.09890266 0.072450761 0.093503188 0.13075403 -211.69407 0 198200 -211.69407 -211.69407 0.13368921 0.1195894 0.15639768 0.12508055 -211.69407 0 198300 -211.69407 -211.69407 9.206677e-05 -0.00032869401 0.0010547527 -0.00044985837 -211.69407 0 198400 -211.69407 -211.69407 -6.8880294e-06 -1.0682978e-05 -2.2143866e-06 -7.7667236e-06 -211.69407 0 198500 -211.69407 -211.69407 -2.01637e-09 5.1861254e-09 -5.8321188e-09 -5.4031166e-09 -211.69407 0 198513 -211.69407 -211.69407 2.745711e-08 -1.131885e-08 3.3598984e-08 6.0091196e-08 -211.69407 0 Loop time of 20.4015 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.69406272 -211.694069028 -211.694069028 Force two-norm initial, final = 0.0102018 2.19893e-10 Force max component initial, final = 0.00700555 1.88658e-10 Final line search alpha, max atom move = 1 1.88658e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.093 | 19.093 | 19.093 | 0.0 | 93.59 Neigh | 0.0055919 | 0.0055919 | 0.0055919 | 0.0 | 0.03 Comm | 0.30807 | 0.30807 | 0.30807 | 0.0 | 1.51 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.01 Other | | 0.993 | | | 4.87 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: 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 : 198513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198513 -211.70676 -211.70676 -6.2461902 12.073024 1.6640894 -32.475684 -211.70676 0 198600 -211.70684 -211.70684 2.0410591 0.93270296 2.2917556 2.8987188 -211.70684 0 198700 -211.70684 -211.70684 1.0974439 0.49640939 1.1221528 1.6737696 -211.70684 0 198800 -211.70684 -211.70684 -0.31738428 -0.40816987 -0.15658726 -0.3873957 -211.70684 0 198900 -211.70684 -211.70684 -0.062850991 0.32595644 -0.38134544 -0.13316397 -211.70684 0 199000 -211.70684 -211.70684 0.086738508 0.11647005 0.10954455 0.034200931 -211.70684 0 199100 -211.70684 -211.70684 -0.0082551504 -0.0096641524 0.011210281 -0.026311579 -211.70684 0 199200 -211.70684 -211.70684 -0.0021637672 -0.0043764324 -0.0012214959 -0.00089337334 -211.70684 0 199233 -211.70684 -211.70684 2.2958029e-07 5.6355014e-06 4.834409e-06 -9.7811695e-06 -211.70684 0 Loop time of 22.4417 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.706758125 -211.706843484 -211.706843484 Force two-norm initial, final = 0.111075 4.31739e-07 Force max component initial, final = 0.101959 9.27742e-08 Final line search alpha, max atom move = 0.5 4.63871e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.919 | 20.919 | 20.919 | 0.0 | 93.21 Neigh | 0.39146 | 0.39146 | 0.39146 | 0.0 | 1.74 Comm | 0.30074 | 0.30074 | 0.30074 | 0.0 | 1.34 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 0.829 | | | 3.69 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: 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 = 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 : 199233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199233 -211.73237 -211.73237 -11.793163 27.5413 1.4964362 -64.417227 -211.73237 0 199300 -211.73268 -211.73268 -0.056303831 0.055801428 -0.32973032 0.10501739 -211.73268 0 199400 -211.73269 -211.73269 0.10110421 0.36821819 -0.1242745 0.059368953 -211.73269 0 199500 -211.73269 -211.73269 0.017468953 0.15476902 -0.062427479 -0.039934685 -211.73269 0 199600 -211.73269 -211.73269 0.0034382295 -0.001369531 -0.001084252 0.012768471 -211.73269 0 199700 -211.73269 -211.73269 0.00042307266 0.001508046 0.0010171822 -0.0012560103 -211.73269 0 199723 -211.73269 -211.73269 -0.0036426656 -0.0021343615 -0.0069822997 -0.0018113357 -211.73269 0 Loop time of 15.2733 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.732373357 -211.732693806 -211.732693806 Force two-norm initial, final = 0.223966 2.49235e-05 Force max component initial, final = 0.202229 2.19185e-05 Final line search alpha, max atom move = 1 2.19185e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 91.77 Neigh | 0.35807 | 0.35807 | 0.35807 | 0.0 | 2.34 Comm | 0.28536 | 0.28536 | 0.28536 | 0.0 | 1.87 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.14 Other | | 0.5911 | | | 3.87 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: 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 = 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 : 199723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199723 -211.77037 -211.77037 -17.315637 41.428862 4.7515367 -98.12731 -211.77037 0 199800 -211.77106 -211.77106 0.50295848 1.1635575 -0.48899341 0.83431131 -211.77106 0 199900 -211.77107 -211.77107 -0.062137781 -0.10049205 -0.026530053 -0.059391242 -211.77107 0 200000 -211.77107 -211.77107 -0.46101524 -0.3623724 0.010635075 -1.0313084 -211.77107 0 200100 -211.77107 -211.77107 0.00098589931 0.0042768474 0.0050033631 -0.0063225126 -211.77107 0 200200 -211.77107 -211.77107 8.5786271e-05 0.00011600513 0.00012535124 1.6002445e-05 -211.77107 0 200300 -211.77107 -211.77107 3.0737169e-06 -1.9354823e-06 -4.1681833e-06 1.5324816e-05 -211.77107 0 200400 -211.77107 -211.77107 1.6509927e-08 1.6047372e-08 1.5878687e-08 1.7603722e-08 -211.77107 0 200459 -211.77107 -211.77107 7.0897221e-10 -3.9402124e-09 -5.2682969e-09 1.1335426e-08 -211.77107 0 Loop time of 22.6383 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.770366162 -211.771065618 -211.771065618 Force two-norm initial, final = 0.340318 4.91579e-11 Force max component initial, final = 0.308025 3.5585e-11 Final line search alpha, max atom move = 1 3.5585e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.95 | 20.95 | 20.95 | 0.0 | 92.54 Neigh | 0.2608 | 0.2608 | 0.2608 | 0.0 | 1.15 Comm | 0.31298 | 0.31298 | 0.31298 | 0.0 | 1.38 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.01 Other | | 1.112 | | | 4.91 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: 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 = 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 : 200459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200459 -211.82004 -211.82004 -22.396988 50.78092 6.8727661 -124.84465 -211.82004 0 200500 -211.82109 -211.82109 1.3988689 -12.229866 1.9778162 14.448656 -211.82109 0 200600 -211.82121 -211.82121 0.99528258 0.72939033 1.3486341 0.90782328 -211.82121 0 200700 -211.82122 -211.82122 -0.18179516 -0.11232391 -0.22786549 -0.20519609 -211.82122 0 200800 -211.82122 -211.82122 0.077620213 0.011172484 0.16990246 0.051785694 -211.82122 0 200900 -211.82122 -211.82122 0.023318305 0.023072559 0.020946365 0.02593599 -211.82122 0 201000 -211.82122 -211.82122 -0.0010643308 0.0031705773 -0.0057010508 -0.00066251903 -211.82122 0 201100 -211.82122 -211.82122 -6.9717925e-06 -8.9510207e-05 0.0001085626 -3.9967774e-05 -211.82122 0 201120 -211.82122 -211.82122 -1.0255542e-05 1.8875295e-06 -2.1953104e-05 -1.0701052e-05 -211.82122 0 Loop time of 20.9329 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.820036195 -211.821217418 -211.821217418 Force two-norm initial, final = 0.431067 8.80838e-08 Force max component initial, final = 0.391833 6.8892e-08 Final line search alpha, max atom move = 1 6.8892e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 90.28 Neigh | 0.91614 | 0.91614 | 0.91614 | 0.0 | 4.38 Comm | 0.31239 | 0.31239 | 0.31239 | 0.0 | 1.49 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.01 Other | | 0.8037 | | | 3.84 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: 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 = 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 : 201120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201120 -211.88032 -211.88032 -24.943258 61.802583 10.317233 -146.94959 -211.88032 0 201200 -211.882 -211.882 5.0800633 -1.6364729 0.0097819784 16.866881 -211.882 0 201300 -211.88203 -211.88203 0.081297085 0.058145218 0.11340889 0.072337151 -211.88203 0 201400 -211.88203 -211.88203 0.064140123 0.20431392 0.057317724 -0.069211272 -211.88203 0 201500 -211.88203 -211.88203 -0.0091306007 -0.0012849219 -0.031242814 0.0051359338 -211.88203 0 201600 -211.88203 -211.88203 -0.0052208825 -0.0031927209 -0.0081160869 -0.0043538395 -211.88203 0 201700 -211.88203 -211.88203 -1.7232126e-05 -1.1309547e-05 -2.3509306e-05 -1.6877525e-05 -211.88203 0 201800 -211.88203 -211.88203 -7.9747858e-06 -1.1983456e-05 1.1124153e-06 -1.3053317e-05 -211.88203 0 201900 -211.88203 -211.88203 5.0575467e-09 4.6940057e-09 7.3298382e-09 3.1487962e-09 -211.88203 0 202000 -211.88203 -211.88203 2.2093857e-09 1.1318286e-08 -2.6851471e-09 -2.0049823e-09 -211.88203 0 202065 -211.88203 -211.88203 8.7759465e-10 1.9972492e-10 1.6743019e-09 7.5875714e-10 -211.88203 0 Loop time of 29.087 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.880317711 -211.882027057 -211.882027057 Force two-norm initial, final = 0.510444 6.53574e-12 Force max component initial, final = 0.461123 5.25309e-12 Final line search alpha, max atom move = 1 5.25309e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.944 | 26.944 | 26.944 | 0.0 | 92.63 Neigh | 0.3581 | 0.3581 | 0.3581 | 0.0 | 1.23 Comm | 0.6061 | 0.6061 | 0.6061 | 0.0 | 2.08 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.08 Other | | 1.156 | | | 3.97 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: 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 = 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 : 202065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202065 -211.94967 -211.94967 -27.846169 66.945682 13.951667 -164.43586 -211.94967 0 202100 -211.95175 -211.95175 -2.6371321 -0.42123686 -5.5037167 -1.9864427 -211.95175 0 202200 -211.95189 -211.95189 -1.2835559 -1.8793565 -1.9509122 -0.020398995 -211.95189 0 202300 -211.9519 -211.9519 -0.32403931 0.14802529 -0.31024416 -0.80989905 -211.9519 0 202400 -211.9519 -211.9519 -0.14390631 -0.24802418 -0.12284946 -0.060845294 -211.9519 0 202500 -211.9519 -211.9519 -0.037598954 -0.054703497 -0.011563921 -0.046529446 -211.9519 0 202600 -211.9519 -211.9519 -0.0041878405 0.00030195356 -0.0045828455 -0.0082826295 -211.9519 0 202700 -211.9519 -211.9519 0.00043443588 0.0029558068 0.0018695526 -0.0035220518 -211.9519 0 202800 -211.9519 -211.9519 -9.1135195e-06 -1.99863e-05 4.591758e-06 -1.1946016e-05 -211.9519 0 202900 -211.9519 -211.9519 -7.7987519e-08 -4.2164517e-06 5.6588648e-07 3.4166027e-06 -211.9519 0 202918 -211.9519 -211.9519 -2.2003231e-09 4.3683195e-08 -7.1037591e-08 2.0753427e-08 -211.9519 0 Loop time of 26.6317 on 1 procs for 853 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 = -211.949668999 -211.951897847 -211.951897847 Force two-norm initial, final = 0.56934 1.65093e-09 Force max component initial, final = 0.515881 3.98076e-10 Final line search alpha, max atom move = 0.5 1.99038e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.537 | 24.537 | 24.537 | 0.0 | 92.13 Neigh | 0.72793 | 0.72793 | 0.72793 | 0.0 | 2.73 Comm | 0.47308 | 0.47308 | 0.47308 | 0.0 | 1.78 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.01 Other | | 0.8918 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 202918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202918 -212.02598 -212.02598 -31.648886 69.109946 16.787839 -180.84444 -212.02598 0 203000 -212.02863 -212.02863 -4.04438 -10.440243 0.4991567 -2.1920534 -212.02863 0 203100 -212.02868 -212.02868 0.15734658 -0.44352587 -0.58962882 1.5051944 -212.02868 0 203200 -212.02869 -212.02869 0.097719039 0.44191741 -0.32084679 0.1720865 -212.02869 0 203300 -212.0287 -212.0287 -0.0014861086 -0.019141513 -0.013922116 0.028605303 -212.0287 0 203400 -212.0287 -212.0287 0.0051811834 0.0085539412 0.031908631 -0.024919022 -212.0287 0 203500 -212.0287 -212.0287 -0.0024233328 -0.002821887 0.0017648519 -0.0062129633 -212.0287 0 203600 -212.0287 -212.0287 -0.0006418498 -0.00097714299 -0.00063527374 -0.00031313268 -212.0287 0 203700 -212.0287 -212.0287 -1.0541168e-09 2.6852252e-07 2.9738937e-07 -5.6907424e-07 -212.0287 0 203701 -212.0287 -212.0287 -1.0541168e-09 2.6852252e-07 2.9738937e-07 -5.6907424e-07 -212.0287 0 Loop time of 25.1128 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.025977017 -212.028695845 -212.028695845 Force two-norm initial, final = 0.6211 3.20135e-08 Force max component initial, final = 0.567224 6.51797e-09 Final line search alpha, max atom move = 0.5 3.25899e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.409 | 22.409 | 22.409 | 0.0 | 89.23 Neigh | 1.276 | 1.276 | 1.276 | 0.0 | 5.08 Comm | 0.45371 | 0.45371 | 0.45371 | 0.0 | 1.81 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.062825 | 0.062825 | 0.062825 | 0.0 | 0.25 Other | | 0.9113 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 151 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 : 203701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203701 -212.10667 -212.10667 -32.304627 66.879584 22.617551 -186.41102 -212.10667 0 203800 -212.1096 -212.1096 -3.9645797 -8.5628864 -1.1115872 -2.2192655 -212.1096 0 203900 -212.10967 -212.10967 0.25179602 -0.3085 0.43932354 0.62456452 -212.10967 0 204000 -212.10967 -212.10967 0.050472237 0.29531777 -0.086940225 -0.056960839 -212.10967 0 204100 -212.10967 -212.10967 -0.27897961 -0.6932936 -0.32509246 0.18144722 -212.10967 0 204200 -212.10967 -212.10967 -0.0084578935 -0.024015102 0.021792315 -0.023150894 -212.10967 0 204300 -212.10967 -212.10967 0.010797059 0.018983339 0.0070967455 0.0063110932 -212.10967 0 204400 -212.10967 -212.10967 0.00034056888 0.00059679922 0.00032655537 9.8352049e-05 -212.10967 0 204476 -212.10967 -212.10967 8.7534847e-07 -1.2143983e-06 -5.1448967e-07 4.3549333e-06 -212.10967 0 Loop time of 24.6431 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.106674099 -212.109674634 -212.109674634 Force two-norm initial, final = 0.637443 2.20637e-07 Force max component initial, final = 0.584527 4.62715e-08 Final line search alpha, max atom move = 0.5 2.31358e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.294 | 22.294 | 22.294 | 0.0 | 90.47 Neigh | 0.93925 | 0.93925 | 0.93925 | 0.0 | 3.81 Comm | 0.3457 | 0.3457 | 0.3457 | 0.0 | 1.40 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.01 Other | | 1.062 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 204476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204476 -212.18843 -212.18843 -31.566091 60.577095 31.219478 -186.49485 -212.18843 0 204500 -212.1909 -212.1909 -4.6323326 -28.627322 22.910617 -8.1802928 -212.1909 0 204600 -212.19137 -212.19137 -15.705504 -6.7624338 -19.149536 -21.204542 -212.19137 0 204700 -212.19147 -212.19147 -3.7705563 -6.429544 -2.2778428 -2.6042822 -212.19147 0 204800 -212.19148 -212.19148 -0.75000159 -0.6993974 -0.69251836 -0.85808901 -212.19148 0 204900 -212.19148 -212.19148 0.042372826 0.20521066 -0.1441023 0.066010122 -212.19148 0 205000 -212.19148 -212.19148 0.052592514 -0.012289864 -0.057991912 0.22805932 -212.19148 0 205100 -212.19148 -212.19148 -0.010544236 0.033347554 0.017239081 -0.082219343 -212.19148 0 205200 -212.19148 -212.19148 0.029642356 0.062297205 -0.024781597 0.05141146 -212.19148 0 205300 -212.19148 -212.19148 0.0058900673 0.011334748 0.012944193 -0.006608738 -212.19148 0 205400 -212.19148 -212.19148 -0.00084485606 -0.013352712 -0.0022112612 0.013029405 -212.19148 0 205500 -212.19148 -212.19148 -0.00017462796 -0.0026571708 -0.00067416175 0.0028074486 -212.19148 0 205600 -212.19148 -212.19148 0.00014770588 0.0016171392 -0.00064131822 -0.00053270333 -212.19148 0 205700 -212.19148 -212.19148 0.00016585234 0.0014087155 -0.00038197875 -0.00052917972 -212.19148 0 205800 -212.19148 -212.19148 0.00024793554 0.0010752829 5.9441212e-05 -0.00039091754 -212.19148 0 205900 -212.19148 -212.19148 1.0834778e-06 6.1569091e-06 6.6278955e-06 -9.534371e-06 -212.19148 0 205942 -212.19148 -212.19148 2.9837229e-07 2.2476105e-06 2.7622481e-06 -4.1147417e-06 -212.19148 0 Loop time of 45.9455 on 1 procs for 1466 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 = -212.188429314 -212.191479962 -212.191479962 Force two-norm initial, final = 0.634981 3.49349e-08 Force max component initial, final = 0.584633 1.29025e-08 Final line search alpha, max atom move = 0.5 6.45123e-09 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.762 | 41.762 | 41.762 | 0.0 | 90.89 Neigh | 1.5783 | 1.5783 | 1.5783 | 0.0 | 3.44 Comm | 0.73998 | 0.73998 | 0.73998 | 0.0 | 1.61 Output | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.00 Modify | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 0.01 Other | | 1.861 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 172 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 : 205942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205942 -212.26727 -212.26727 -33.064828 47.589656 35.548718 -182.33286 -212.26727 0 206000 -212.27002 -212.27002 0.95232117 1.0385071 1.1401841 0.67827233 -212.27002 0 206100 -212.27017 -212.27017 -0.15473229 -0.18809643 -0.014736657 -0.26136377 -212.27017 0 206200 -212.27017 -212.27017 -0.026991223 0.035933553 -0.19716435 0.080257125 -212.27017 0 206300 -212.27017 -212.27017 0.026466587 0.11230816 -0.050735368 0.017826973 -212.27017 0 206400 -212.27017 -212.27017 -0.019818489 -0.043986606 -0.023990229 0.0085213669 -212.27017 0 206498 -212.27017 -212.27017 -0.00074628975 -0.00060684937 -0.00053498004 -0.0010970398 -212.27017 0 Loop time of 17.6204 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.267273866 -212.270168291 -212.270168291 Force two-norm initial, final = 0.613025 5.92156e-06 Force max component initial, final = 0.57145 3.43915e-06 Final line search alpha, max atom move = 1 3.43915e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.96 | 15.96 | 15.96 | 0.0 | 90.57 Neigh | 0.57074 | 0.57074 | 0.57074 | 0.0 | 3.24 Comm | 0.31678 | 0.31678 | 0.31678 | 0.0 | 1.80 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.01 Other | | 0.7717 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 206498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206498 -212.33919 -212.33919 -30.645969 28.704451 43.749734 -164.39209 -212.33919 0 206500 -212.33936 -212.33936 -21.255003 -27.741377 -29.263654 -6.7599773 -212.33936 0 206600 -212.34155 -212.34155 -0.87516232 -0.92266087 -0.70111385 -1.0017122 -212.34155 0 206700 -212.34158 -212.34158 -0.76111762 -1.1245417 -1.0454939 -0.11331733 -212.34158 0 206800 -212.34159 -212.34159 0.029843831 -0.10581183 0.091150009 0.10419332 -212.34159 0 206900 -212.34159 -212.34159 -0.00036066427 0.011935237 -0.014056575 0.0010393452 -212.34159 0 207000 -212.34159 -212.34159 -2.9186499e-05 -0.00012524175 -0.00014263311 0.00018031537 -212.34159 0 207100 -212.34159 -212.34159 5.5613494e-05 4.8969734e-05 6.8505945e-05 4.9364802e-05 -212.34159 0 207200 -212.34159 -212.34159 -2.6319098e-09 -5.62678e-08 -5.4124306e-08 1.0249638e-07 -212.34159 0 207300 -212.34159 -212.34159 2.4420278e-08 3.1279583e-08 8.9973228e-09 3.2983928e-08 -212.34159 0 207337 -212.34159 -212.34159 3.1083953e-09 1.4605745e-09 -5.6449858e-09 1.3509597e-08 -212.34159 0 Loop time of 26.7054 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 = -212.339185461 -212.341585092 -212.341585092 Force two-norm initial, final = 0.551537 4.68454e-11 Force max component initial, final = 0.515094 4.23408e-11 Final line search alpha, max atom move = 1 4.23408e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.143 | 24.143 | 24.143 | 0.0 | 90.41 Neigh | 1.0426 | 1.0426 | 1.0426 | 0.0 | 3.90 Comm | 0.56696 | 0.56696 | 0.56696 | 0.0 | 2.12 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.08 Other | | 0.9298 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 207337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207337 -212.39982 -212.39982 -26.144804 8.5441942 52.189362 -139.16797 -212.39982 0 207400 -212.40144 -212.40144 2.5080317 -0.64371344 6.5029721 1.6648364 -212.40144 0 207500 -212.40154 -212.40154 -0.89996846 -1.4792588 0.99152034 -2.2121669 -212.40154 0 207600 -212.40156 -212.40156 0.085755198 -0.11407027 0.58865649 -0.21732063 -212.40156 0 207700 -212.40156 -212.40156 0.1854816 0.040096346 0.3192196 0.19712887 -212.40156 0 207800 -212.40156 -212.40156 0.052051806 0.037802857 0.032423411 0.085929151 -212.40156 0 207895 -212.40156 -212.40156 -0.0036679107 -0.0050298522 -0.0029149279 -0.0030589519 -212.40156 0 Loop time of 18.5569 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399824008 -212.401561051 -212.401561051 Force two-norm initial, final = 0.475409 2.83035e-05 Force max component initial, final = 0.435967 1.5753e-05 Final line search alpha, max atom move = 1 1.5753e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.675 | 15.675 | 15.675 | 0.0 | 84.47 Neigh | 1.6413 | 1.6413 | 1.6413 | 0.0 | 8.84 Comm | 0.39844 | 0.39844 | 0.39844 | 0.0 | 2.15 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 0.8402 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 180 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 : 207895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207895 -212.44581 -212.44581 -16.126521 -11.28784 59.478295 -96.570018 -212.44581 0 207900 -212.4464 -212.4464 -20.988607 -51.470515 3.2635749 -14.758881 -212.4464 0 208000 -212.44675 -212.44675 2.237373 4.7564878 0.33764681 1.6179843 -212.44675 0 208100 -212.44679 -212.44679 0.25981244 0.44988404 0.22183022 0.10772307 -212.44679 0 208200 -212.44679 -212.44679 0.031068884 -0.039821858 0.096634671 0.036393838 -212.44679 0 208300 -212.44679 -212.44679 -0.0017151689 0.010746683 -0.0089037997 -0.0069883903 -212.44679 0 208400 -212.44679 -212.44679 -7.9871765e-06 0.00018198767 -1.2949286e-05 -0.00019299991 -212.44679 0 208472 -212.44679 -212.44679 -7.4323014e-07 -1.3123806e-06 -1.7350281e-06 8.177183e-07 -212.44679 0 Loop time of 18.3628 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.445810126 -212.446787858 -212.446787858 Force two-norm initial, final = 0.363701 7.32505e-09 Force max component initial, final = 0.302468 5.43247e-09 Final line search alpha, max atom move = 1 5.43247e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.386 | 16.386 | 16.386 | 0.0 | 89.23 Neigh | 0.80148 | 0.80148 | 0.80148 | 0.0 | 4.36 Comm | 0.37123 | 0.37123 | 0.37123 | 0.0 | 2.02 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.01 Other | | 0.8028 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 208472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208472 -212.47495 -212.47495 -9.2126195 -35.049712 65.502152 -58.090299 -212.47495 0 208500 -212.47532 -212.47532 9.3466801 14.139517 11.087131 2.8133924 -212.47532 0 208600 -212.47536 -212.47536 -0.044208032 0.10334394 -0.025755345 -0.21021269 -212.47536 0 208700 -212.47536 -212.47536 0.031510105 -0.026882249 0.067609061 0.053803502 -212.47536 0 208800 -212.47536 -212.47536 0.0016278951 0.001262671 0.0013003007 0.0023207136 -212.47536 0 208900 -212.47536 -212.47536 5.1874876e-05 3.9356323e-05 4.8763791e-05 6.7504515e-05 -212.47536 0 208931 -212.47536 -212.47536 8.3572454e-07 1.8996559e-06 1.6814577e-06 -1.07394e-06 -212.47536 0 Loop time of 14.3956 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.474948559 -212.475355587 -212.475355587 Force two-norm initial, final = 0.298648 4.21805e-08 Force max component initial, final = 0.205136 9.32036e-09 Final line search alpha, max atom move = 0.5 4.66018e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 90.24 Neigh | 0.44011 | 0.44011 | 0.44011 | 0.0 | 3.06 Comm | 0.27274 | 0.27274 | 0.27274 | 0.0 | 1.89 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.15 Other | | 0.6705 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 208931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208931 -212.48703 -212.48703 -4.1382411 -58.212691 71.117921 -25.319954 -212.48703 0 209000 -212.48716 -212.48716 -0.085377037 -0.29602129 0.040558658 -0.00066848323 -212.48716 0 209100 -212.48716 -212.48716 -0.0056068137 -0.063211589 0.072406394 -0.026015246 -212.48716 0 209200 -212.48716 -212.48716 0.0023061106 -0.014747454 -0.014736789 0.036402575 -212.48716 0 209300 -212.48716 -212.48716 0.0025202835 -0.039820667 -0.015587931 0.062969449 -212.48716 0 209400 -212.48716 -212.48716 -0.0028405956 0.025057066 -0.017882944 -0.015695908 -212.48716 0 209500 -212.48716 -212.48716 -0.00048868532 -0.00028617839 -0.0024631204 0.0012832428 -212.48716 0 209600 -212.48716 -212.48716 0.00010227078 0.00016248919 0.00013116807 1.3155084e-05 -212.48716 0 209700 -212.48716 -212.48716 2.6876971e-07 -8.6657533e-07 4.0161215e-07 1.2712723e-06 -212.48716 0 209800 -212.48716 -212.48716 2.6204654e-09 -1.3364799e-09 1.3902062e-08 -4.7041861e-09 -212.48716 0 209900 -212.48716 -212.48716 -3.6463507e-10 -1.0020394e-09 3.0672598e-10 -3.9859177e-10 -212.48716 0 209963 -212.48716 -212.48716 4.8001126e-10 1.26825e-09 2.1815386e-09 -2.0097548e-09 -212.48716 0 Loop time of 31.5506 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.487027571 -212.487158983 -212.487158983 Force two-norm initial, final = 0.299162 1.02731e-11 Force max component initial, final = 0.22271 6.82931e-12 Final line search alpha, max atom move = 1 6.82931e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.417 | 29.417 | 29.417 | 0.0 | 93.24 Neigh | 0.27248 | 0.27248 | 0.27248 | 0.0 | 0.86 Comm | 0.42819 | 0.42819 | 0.42819 | 0.0 | 1.36 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0027282 | 0.0027282 | 0.0027282 | 0.0 | 0.01 Other | | 1.43 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 209963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209963 -212.48384 -212.48384 2.1974328 -77.197705 75.698781 8.0912226 -212.48384 0 210000 -212.48394 -212.48394 -0.34903639 -0.28915966 -0.40058084 -0.35736866 -212.48394 0 210100 -212.48394 -212.48394 -0.081206132 -0.2465735 -0.055479068 0.058434171 -212.48394 0 210200 -212.48394 -212.48394 -0.044132201 -0.13988073 0.10079357 -0.093309438 -212.48394 0 210300 -212.48394 -212.48394 0.11034883 0.19665423 0.023508933 0.11088333 -212.48394 0 210400 -212.48394 -212.48394 0.040734687 -0.0053879598 0.073163238 0.054428783 -212.48394 0 210500 -212.48394 -212.48394 0.015207061 0.027138809 0.03948596 -0.021003587 -212.48394 0 210600 -212.48394 -212.48394 -1.5085303e-05 -0.0033992515 0.0076167261 -0.0042627305 -212.48394 0 210700 -212.48394 -212.48394 -2.3843911e-06 1.7515109e-05 2.5160191e-05 -4.9828473e-05 -212.48394 0 210800 -212.48394 -212.48394 1.3651986e-08 -9.1391311e-08 -1.0889481e-07 2.4124207e-07 -212.48394 0 210882 -212.48394 -212.48394 -2.4205293e-09 -2.7922054e-10 -2.3317148e-09 -4.6506525e-09 -212.48394 0 Loop time of 28.008 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.483841664 -212.483937523 -212.483937523 Force two-norm initial, final = 0.339617 1.75441e-11 Force max component initial, final = 0.241743 1.45633e-11 Final line search alpha, max atom move = 1 1.45633e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.216 | 26.216 | 26.216 | 0.0 | 93.60 Neigh | 0.21387 | 0.21387 | 0.21387 | 0.0 | 0.76 Comm | 0.41284 | 0.41284 | 0.41284 | 0.0 | 1.47 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.01 Other | | 1.162 | | | 4.15 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: 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 = 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 : 210882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210882 -212.46447 -212.46447 5.5310244 -3.4799756 -20.695868 40.768916 -212.46447 0 210900 -212.46462 -212.46462 -4.1628976 5.631553 -1.9312308 -16.189015 -212.46462 0 211000 -212.46464 -212.46464 0.65616744 0.29441067 0.62198096 1.0521107 -212.46464 0 211100 -212.46464 -212.46464 0.034690672 -0.049275858 0.39836723 -0.24501936 -212.46464 0 211200 -212.46464 -212.46464 -0.13509167 -0.19449519 0.097442844 -0.30822267 -212.46464 0 211300 -212.46464 -212.46464 0.042781085 0.03879011 0.037281064 0.052272079 -212.46464 0 211400 -212.46464 -212.46464 -0.0024145045 0.0038666511 -0.007690604 -0.0034195606 -212.46464 0 211500 -212.46464 -212.46464 0.00012713798 -0.00034779028 0.00096488278 -0.00023567856 -212.46464 0 211600 -212.46464 -212.46464 8.0032902e-05 -0.0020582109 0.0036395181 -0.0013412085 -212.46464 0 211700 -212.46464 -212.46464 -5.6516819e-08 -6.0974383e-07 4.0391313e-07 3.6280241e-08 -212.46464 0 211754 -212.46464 -212.46464 -9.6064208e-08 -1.6480118e-07 -5.6040204e-09 -1.1778742e-07 -212.46464 0 Loop time of 26.7923 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.464471699 -212.464643686 -212.464643686 Force two-norm initial, final = 0.146698 6.35551e-10 Force max component initial, final = 0.127669 5.161e-10 Final line search alpha, max atom move = 1 5.161e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.817 | 24.817 | 24.817 | 0.0 | 92.63 Neigh | 0.25026 | 0.25026 | 0.25026 | 0.0 | 0.93 Comm | 0.37437 | 0.37437 | 0.37437 | 0.0 | 1.40 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.01 Other | | 1.348 | | | 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: 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 = 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 : 211754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211754 -212.44533 -212.44533 7.0501454 -90.881962 68.401555 43.630843 -212.44533 0 211800 -212.44559 -212.44559 2.0313232 2.310078 0.96159662 2.8222949 -212.44559 0 211900 -212.4456 -212.4456 0.28300391 0.76991663 0.12585298 -0.046757889 -212.4456 0 212000 -212.4456 -212.4456 0.11388174 -0.20751608 0.090235347 0.45892596 -212.4456 0 212100 -212.4456 -212.4456 0.1216353 0.1980688 -0.0046969858 0.17153409 -212.4456 0 212200 -212.4456 -212.4456 0.0047262752 -0.007535839 0.090310306 -0.068595641 -212.4456 0 212300 -212.4456 -212.4456 0.00027317958 0.00031133749 0.00025650735 0.00025169391 -212.4456 0 212400 -212.4456 -212.4456 3.6025171e-06 1.3131878e-06 -3.213586e-05 4.1630223e-05 -212.4456 0 212460 -212.4456 -212.4456 5.5446369e-09 1.787149e-08 -1.2901987e-07 1.2778229e-07 -212.4456 0 Loop time of 21.7907 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.445332194 -212.445599301 -212.445599301 Force two-norm initial, final = 0.382724 4.86638e-09 Force max component initial, final = 0.284609 1.08534e-09 Final line search alpha, max atom move = 0.5 5.4267e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.267 | 20.267 | 20.267 | 0.0 | 93.01 Neigh | 0.27995 | 0.27995 | 0.27995 | 0.0 | 1.28 Comm | 0.25736 | 0.25736 | 0.25736 | 0.0 | 1.18 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.01 Other | | 0.9841 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212460 -212.41881 -212.41881 9.4053864 -94.45869 66.327278 56.347571 -212.41881 0 212500 -212.41921 -212.41921 8.4236241 5.2324369 5.0106782 15.027757 -212.41921 0 212600 -212.41922 -212.41922 -0.49378482 -1.4901835 0.32561286 -0.31678385 -212.41922 0 212700 -212.41923 -212.41923 -0.24298967 -0.6307764 -0.071860886 -0.026331709 -212.41923 0 212800 -212.41923 -212.41923 0.033009634 -0.7944978 -0.25865879 1.1521855 -212.41923 0 212900 -212.41923 -212.41923 0.0083706245 0.085765204 -0.0023003792 -0.058352951 -212.41923 0 213000 -212.41923 -212.41923 0.0024597613 -0.0091197262 0.010627551 0.0058714597 -212.41923 0 213100 -212.41923 -212.41923 0.00040666986 0.00029558269 0.001988256 -0.0010638292 -212.41923 0 213200 -212.41923 -212.41923 -0.00015345901 -0.0001539427 -0.00015906613 -0.0001473682 -212.41923 0 213233 -212.41923 -212.41923 -1.6323045e-07 -1.7367616e-06 1.5459574e-06 -2.988871e-07 -212.41923 0 Loop time of 23.8588 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.418813038 -212.419228592 -212.419228592 Force two-norm initial, final = 0.404411 3.95119e-08 Force max component initial, final = 0.295823 8.37154e-09 Final line search alpha, max atom move = 0.5 4.18577e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.213 | 22.213 | 22.213 | 0.0 | 93.10 Neigh | 0.40301 | 0.40301 | 0.40301 | 0.0 | 1.69 Comm | 0.35208 | 0.35208 | 0.35208 | 0.0 | 1.48 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.01 Other | | 0.8889 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 213233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213233 -212.38913 -212.38913 10.77284 -90.951476 58.966722 64.303274 -212.38913 0 213300 -212.3896 -212.3896 0.40101728 0.02023766 1.7816899 -0.59887572 -212.3896 0 213400 -212.38961 -212.38961 0.015079547 0.0051210528 0.035128229 0.0049893596 -212.38961 0 213500 -212.38961 -212.38961 0.00017949518 0.016754725 -0.0030072546 -0.013208985 -212.38961 0 213600 -212.38961 -212.38961 -3.6394154e-05 -0.00016401149 1.522945e-05 3.9599578e-05 -212.38961 0 213700 -212.38961 -212.38961 -0.00019308245 -0.00018591189 -0.00019140421 -0.00020193125 -212.38961 0 213780 -212.38961 -212.38961 -1.1212334e-08 -6.3324471e-08 4.2595203e-08 -1.2907733e-08 -212.38961 0 Loop time of 16.9125 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 = -212.389130215 -212.38961096 -212.38961096 Force two-norm initial, final = 0.397539 4.18057e-10 Force max component initial, final = 0.28486 1.9842e-10 Final line search alpha, max atom move = 1 1.9842e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.667 | 15.667 | 15.667 | 0.0 | 92.63 Neigh | 0.29971 | 0.29971 | 0.29971 | 0.0 | 1.77 Comm | 0.34649 | 0.34649 | 0.34649 | 0.0 | 2.05 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.01 Other | | 0.5983 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 213780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213780 -212.35985 -212.35985 11.83911 -81.311631 48.97148 67.85748 -212.35985 0 213800 -212.36024 -212.36024 -0.021944296 3.8985189 -0.031448112 -3.9329036 -212.36024 0 213900 -212.36031 -212.36031 0.81531502 -1.2244667 1.3797056 2.2907062 -212.36031 0 214000 -212.36031 -212.36031 -0.31337442 -0.72428439 -0.51021296 0.2943741 -212.36031 0 214100 -212.36031 -212.36031 -0.07552354 0.035443312 -0.051095463 -0.21091847 -212.36031 0 214200 -212.36031 -212.36031 -0.011894389 -0.0022113626 -0.035700731 0.0022289268 -212.36031 0 214300 -212.36031 -212.36031 -9.6428609e-05 3.9856514e-06 9.7506574e-05 -0.00039077805 -212.36031 0 214400 -212.36031 -212.36031 1.9947456e-05 -2.7715085e-06 3.1969264e-05 3.0644612e-05 -212.36031 0 214500 -212.36031 -212.36031 1.0710151e-06 -1.5089579e-06 4.6671864e-06 5.4816794e-08 -212.36031 0 214552 -212.36031 -212.36031 1.9854545e-08 9.0509153e-10 3.9547831e-08 1.9110711e-08 -212.36031 0 Loop time of 23.8931 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 = -212.35984506 -212.360308314 -212.360308314 Force two-norm initial, final = 0.368458 5.44688e-10 Force max component initial, final = 0.254686 1.23856e-10 Final line search alpha, max atom move = 0.5 6.1928e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 91.37 Neigh | 0.59327 | 0.59327 | 0.59327 | 0.0 | 2.48 Comm | 0.32151 | 0.32151 | 0.32151 | 0.0 | 1.35 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.01 Other | | 1.145 | | | 4.79 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: 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 = 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 : 214552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214552 -212.33402 -212.33402 11.563625 -66.61076 39.466655 61.834979 -212.33402 0 214600 -212.33436 -212.33436 2.0313312 -3.3338609 -1.4487413 10.876596 -212.33436 0 214700 -212.33439 -212.33439 -0.88722077 -1.5814657 0.58401591 -1.6642125 -212.33439 0 214800 -212.33439 -212.33439 0.08206396 0.092584946 -0.56664899 0.72025592 -212.33439 0 214900 -212.33439 -212.33439 0.32438523 -0.055874872 0.9489847 0.080045873 -212.33439 0 215000 -212.33439 -212.33439 -0.016900288 0.06895017 -0.051220509 -0.068430526 -212.33439 0 215100 -212.33439 -212.33439 -0.0084088996 -0.022281733 -0.09993067 0.096985704 -212.33439 0 215200 -212.33439 -212.33439 0.014661245 -0.0061950105 0.039552329 0.010626415 -212.33439 0 215300 -212.33439 -212.33439 8.2220669e-05 0.00016519526 5.2652388e-05 2.8814357e-05 -212.33439 0 215400 -212.33439 -212.33439 5.0013761e-06 3.9594401e-06 6.6934221e-06 4.351266e-06 -212.33439 0 215481 -212.33439 -212.33439 -2.2705184e-07 -2.2653657e-07 -2.3421616e-07 -2.2040279e-07 -212.33439 0 Loop time of 28.582 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.334024157 -212.334392172 -212.334392172 Force two-norm initial, final = 0.31316 1.66075e-09 Force max component initial, final = 0.208655 7.33616e-10 Final line search alpha, max atom move = 1 7.33616e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.128 | 26.128 | 26.128 | 0.0 | 91.41 Neigh | 0.76302 | 0.76302 | 0.76302 | 0.0 | 2.67 Comm | 0.39896 | 0.39896 | 0.39896 | 0.0 | 1.40 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.01 Other | | 1.29 | | | 4.51 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: 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 = 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 : 215481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215481 -212.31393 -212.31393 7.1978373 -50.911686 28.545406 43.959792 -212.31393 0 215500 -212.31412 -212.31412 -0.10757272 -0.77609773 -0.76167604 1.2150556 -212.31412 0 215600 -212.31414 -212.31414 1.0895446 1.1332446 1.2562036 0.87918548 -212.31414 0 215700 -212.31414 -212.31414 0.038381949 -0.21147383 0.56149961 -0.23487993 -212.31414 0 215800 -212.31414 -212.31414 0.14431672 -0.042176101 0.19215201 0.28297426 -212.31414 0 215900 -212.31414 -212.31414 0.01871257 0.015030125 0.02111567 0.019991915 -212.31414 0 216000 -212.31414 -212.31414 0.00071726784 -0.0010539357 0.0019390878 0.0012666514 -212.31414 0 216100 -212.31414 -212.31414 1.6347693e-05 -1.5683785e-05 1.6486916e-05 4.8239949e-05 -212.31414 0 216159 -212.31414 -212.31414 1.5756432e-05 5.6415952e-05 -1.2779905e-05 3.6332489e-06 -212.31414 0 Loop time of 20.8119 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 = -212.313934522 -212.314140605 -212.314140605 Force two-norm initial, final = 0.231173 1.83647e-07 Force max component initial, final = 0.159492 1.76777e-07 Final line search alpha, max atom move = 1 1.76777e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 93.41 Neigh | 0.19151 | 0.19151 | 0.19151 | 0.0 | 0.92 Comm | 0.26575 | 0.26575 | 0.26575 | 0.0 | 1.28 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.017712 | 0.017712 | 0.017712 | 0.0 | 0.09 Other | | 0.8964 | | | 4.31 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: 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 : 216159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216159 -212.30118 -212.30118 8.6779306 -27.262004 18.0588 35.236996 -212.30118 0 216200 -212.30127 -212.30127 -0.74163578 -0.73981332 -1.3872306 -0.097863404 -212.30127 0 216300 -212.30128 -212.30128 0.73929422 0.033414473 0.78489249 1.3995757 -212.30128 0 216400 -212.30128 -212.30128 -0.16545051 0.33881976 -0.51137355 -0.32379775 -212.30128 0 216500 -212.30128 -212.30128 -0.087914546 0.17340886 -0.22865943 -0.20849307 -212.30128 0 216600 -212.30128 -212.30128 -0.017579032 -0.040375809 -0.026829391 0.014468104 -212.30128 0 216700 -212.30128 -212.30128 -0.030989887 -0.038880123 -0.020910255 -0.033179281 -212.30128 0 216800 -212.30128 -212.30128 -0.0089269728 -0.021930289 -0.015364733 0.010514104 -212.30128 0 216900 -212.30128 -212.30128 -0.0038433127 -0.0047072665 -0.0029109794 -0.0039116921 -212.30128 0 217000 -212.30128 -212.30128 -0.0019312149 -0.0024453091 -0.0011554715 -0.0021928641 -212.30128 0 217100 -212.30128 -212.30128 -0.00052590909 0.00019419496 -0.00024339861 -0.0015285236 -212.30128 0 217146 -212.30128 -212.30128 -0.00022976708 -0.00061554667 -0.0010712548 0.00099750028 -212.30128 0 Loop time of 30.1032 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 = -212.301181138 -212.301278422 -212.301278422 Force two-norm initial, final = 0.15209 5.65567e-06 Force max component initial, final = 0.110393 3.35607e-06 Final line search alpha, max atom move = 1 3.35607e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.01 | 28.01 | 28.01 | 0.0 | 93.05 Neigh | 0.18362 | 0.18362 | 0.18362 | 0.0 | 0.61 Comm | 0.49207 | 0.49207 | 0.49207 | 0.0 | 1.63 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.01 Other | | 1.415 | | | 4.70 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: 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 = 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 : 217146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217146 -212.29686 -212.29686 2.2240315 -7.7766491 4.6825232 9.7662203 -212.29686 0 217200 -212.29687 -212.29687 0.080214318 0.007870868 0.081119276 0.15165281 -212.29687 0 217300 -212.29687 -212.29687 0.019142684 -0.026002454 0.089703759 -0.0062732543 -212.29687 0 217400 -212.29687 -212.29687 0.029408566 0.026874837 -0.052590866 0.11394173 -212.29687 0 217500 -212.29687 -212.29687 0.001406771 0.0014066453 0.00078010867 0.0020335589 -212.29687 0 217600 -212.29687 -212.29687 0.0010026776 0.00055365768 0.010399867 -0.0079454917 -212.29687 0 217700 -212.29687 -212.29687 0.0009880397 0.0047089257 0.006293684 -0.0080384905 -212.29687 0 217715 -212.29687 -212.29687 -0.00084111992 -0.0055555123 0.00012353222 0.0029086203 -212.29687 0 Loop time of 17.2293 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.296857672 -212.29687139 -212.29687139 Force two-norm initial, final = 0.0425979 2.07454e-05 Force max component initial, final = 0.030598 1.74064e-05 Final line search alpha, max atom move = 1 1.74064e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 94.56 Neigh | 0.12979 | 0.12979 | 0.12979 | 0.0 | 0.75 Comm | 0.19836 | 0.19836 | 0.19836 | 0.0 | 1.15 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.6069 | | | 3.52 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: 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 = 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 : 217715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217715 -212.30117 -212.30117 -3.4886087 7.8388078 -7.0057957 -11.298838 -212.30117 0 217800 -212.30118 -212.30118 -0.32495482 -0.053200384 -0.21943344 -0.70223064 -212.30118 0 217900 -212.30118 -212.30118 -0.027751058 -0.093548235 -0.074581003 0.084876064 -212.30118 0 218000 -212.30118 -212.30118 -0.002465611 0.005255815 -0.017500704 0.004848056 -212.30118 0 218100 -212.30118 -212.30118 -0.01525379 -0.015662283 -0.011635866 -0.018463221 -212.30118 0 218200 -212.30118 -212.30118 -0.00066607548 -0.00018818364 -0.0012680586 -0.00054198418 -212.30118 0 218266 -212.30118 -212.30118 -4.6911984e-06 -6.8356084e-06 -3.1243427e-06 -4.1136441e-06 -212.30118 0 Loop time of 16.8026 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.30116575 -212.301177712 -212.301177712 Force two-norm initial, final = 0.0489534 3.36498e-08 Force max component initial, final = 0.0354002 2.14154e-08 Final line search alpha, max atom move = 1 2.14154e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.635 | 15.635 | 15.635 | 0.0 | 93.05 Neigh | 0.048121 | 0.048121 | 0.048121 | 0.0 | 0.29 Comm | 0.23786 | 0.23786 | 0.23786 | 0.0 | 1.42 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.13 Other | | 0.8597 | | | 5.12 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: 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 : 218266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218266 -212.31387 -212.31387 -8.3227078 24.769621 -17.949741 -31.788003 -212.31387 0 218300 -212.31395 -212.31395 -0.1607625 0.12964798 0.02219076 -0.63412625 -212.31395 0 218400 -212.31396 -212.31396 -0.017922167 -0.10650102 0.12700939 -0.074274873 -212.31396 0 218500 -212.31396 -212.31396 -0.035206013 0.0089515691 -0.031340407 -0.083229199 -212.31396 0 218600 -212.31396 -212.31396 -0.069960233 0.012700958 -0.089584918 -0.13299674 -212.31396 0 218700 -212.31396 -212.31396 -0.00022318247 -0.00039884049 -8.1082975e-05 -0.00018962393 -212.31396 0 218800 -212.31396 -212.31396 -0.00012449369 -4.0592401e-05 0.00011083176 -0.00044372044 -212.31396 0 218900 -212.31396 -212.31396 -1.4423688e-06 -1.7026841e-05 1.8385179e-05 -5.6854439e-06 -212.31396 0 219000 -212.31396 -212.31396 -5.5391978e-07 2.64554e-06 -2.5966506e-06 -1.7106487e-06 -212.31396 0 219100 -212.31396 -212.31396 -1.6583958e-10 -4.0378101e-08 3.1537884e-08 8.342698e-09 -212.31396 0 219200 -212.31396 -212.31396 -1.1044406e-08 -2.1068518e-08 -1.1065731e-08 -9.9896847e-10 -212.31396 0 219300 -212.31396 -212.31396 2.8466501e-10 5.7709362e-10 -7.8342598e-11 3.55244e-10 -212.31396 0 219342 -212.31396 -212.31396 5.5366241e-10 8.5959082e-13 8.4531019e-10 8.1481747e-10 -212.31396 0 Loop time of 32.9547 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 = -212.313873224 -212.313961704 -212.313961704 Force two-norm initial, final = 0.139705 3.7723e-12 Force max component initial, final = 0.0995923 2.64838e-12 Final line search alpha, max atom move = 1 2.64838e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.842 | 30.842 | 30.842 | 0.0 | 93.59 Neigh | 0.091544 | 0.091544 | 0.091544 | 0.0 | 0.28 Comm | 0.4024 | 0.4024 | 0.4024 | 0.0 | 1.22 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.07 Other | | 1.595 | | | 4.84 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: 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 = 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 : 219342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219342 -212.33405 -212.33405 -8.0214303 47.151069 -28.427096 -42.788265 -212.33405 0 219400 -212.33424 -212.33424 0.20565698 -0.28167502 0.72680513 0.17184084 -212.33424 0 219500 -212.33424 -212.33424 0.38996353 0.65049003 0.33545305 0.18394751 -212.33424 0 219600 -212.33424 -212.33424 0.15685977 0.12554636 0.060730348 0.28430261 -212.33424 0 219700 -212.33425 -212.33425 -0.026479406 -0.03989439 -0.01524374 -0.024300088 -212.33425 0 219800 -212.33425 -212.33425 -0.030427948 -0.040989623 -0.0012490782 -0.049045144 -212.33425 0 219900 -212.33425 -212.33425 -0.0054691807 0.013658306 -0.014413084 -0.015652764 -212.33425 0 220000 -212.33425 -212.33425 -0.00075347092 -0.0049940602 -0.0016080892 0.0043417367 -212.33425 0 220100 -212.33425 -212.33425 -3.6749666e-05 -4.2168753e-05 -3.1249876e-05 -3.6830368e-05 -212.33425 0 220200 -212.33425 -212.33425 -1.0480587e-09 -1.1887156e-09 -1.1742154e-09 -7.8124505e-10 -212.33425 0 220300 -212.33425 -212.33425 -4.4232987e-08 -6.4223357e-08 -6.3686453e-08 -4.7891522e-09 -212.33425 0 220400 -212.33425 -212.33425 -5.5269939e-09 -1.4741406e-08 -1.59661e-08 1.4126525e-08 -212.33425 0 220500 -212.33425 -212.33425 7.9535068e-09 8.8561513e-09 2.2678108e-09 1.2736558e-08 -212.33425 0 220534 -212.33425 -212.33425 5.2166873e-09 -1.1164825e-09 8.9688107e-09 7.7977336e-09 -212.33425 0 Loop time of 36.6192 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.334048401 -212.334245211 -212.334245211 Force two-norm initial, final = 0.220667 3.76269e-11 Force max component initial, final = 0.147716 2.80996e-11 Final line search alpha, max atom move = 1 2.80996e-11 Iterations, force evaluations = 1192 2383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.285 | 34.285 | 34.285 | 0.0 | 93.63 Neigh | 0.31228 | 0.31228 | 0.31228 | 0.0 | 0.85 Comm | 0.61219 | 0.61219 | 0.61219 | 0.0 | 1.67 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.0030696 | 0.0030696 | 0.0030696 | 0.0 | 0.01 Other | | 1.406 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 220534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220534 -212.35997 -212.35997 -12.728251 63.939865 -39.085041 -63.039579 -212.35997 0 220600 -212.36031 -212.36031 1.5185498 1.0838466 -0.59623207 4.0680349 -212.36031 0 220700 -212.36033 -212.36033 -0.12200881 -0.61628944 0.19729927 0.052963732 -212.36033 0 220800 -212.36033 -212.36033 -0.038552303 0.047486413 -0.47272814 0.30958482 -212.36033 0 220900 -212.36033 -212.36033 0.037351837 0.064690979 0.023868632 0.023495901 -212.36033 0 221000 -212.36033 -212.36033 0.002818042 0.0070909234 0.010265678 -0.0089024757 -212.36033 0 221024 -212.36033 -212.36033 -0.0037132275 -0.0092435895 0.0039131879 -0.0058092808 -212.36033 0 Loop time of 15.304 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.359967836 -212.360331107 -212.360331107 Force two-norm initial, final = 0.309423 3.65829e-05 Force max component initial, final = 0.200302 2.89472e-05 Final line search alpha, max atom move = 1 2.89472e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.306 | 14.306 | 14.306 | 0.0 | 93.48 Neigh | 0.25046 | 0.25046 | 0.25046 | 0.0 | 1.64 Comm | 0.1393 | 0.1393 | 0.1393 | 0.0 | 0.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.01 Other | | 0.6071 | | | 3.97 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: 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 = 41 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 : 221024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221024 -212.3895 -212.3895 -13.025802 76.904481 -48.332635 -67.649253 -212.3895 0 221100 -212.38995 -212.38995 -0.23948239 -0.30624507 -0.70494927 0.29274717 -212.38995 0 221200 -212.38995 -212.38995 0.0071313466 0.018419344 0.016150773 -0.013176078 -212.38995 0 221300 -212.38995 -212.38995 -0.058070543 -0.13751891 -0.092477128 0.055784408 -212.38995 0 221400 -212.38995 -212.38995 -0.0023093644 -0.0042381168 -0.0036402803 0.00095030381 -212.38995 0 221500 -212.38995 -212.38995 1.7183322e-05 -9.4048957e-05 7.4876191e-05 7.0722733e-05 -212.38995 0 221518 -212.38995 -212.38995 0.00016299017 -0.00026095115 -0.00044367471 0.0011935964 -212.38995 0 Loop time of 15.626 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.389497558 -212.389953565 -212.389953565 Force two-norm initial, final = 0.357662 4.50735e-06 Force max component initial, final = 0.240895 3.73921e-06 Final line search alpha, max atom move = 1 3.73921e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.015 | 14.015 | 14.015 | 0.0 | 89.69 Neigh | 0.64765 | 0.64765 | 0.64765 | 0.0 | 4.14 Comm | 0.24304 | 0.24304 | 0.24304 | 0.0 | 1.56 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.01 Other | | 0.7185 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221518 -212.41951 -212.41951 -13.115303 83.930791 -57.143273 -66.133425 -212.41951 0 221600 -212.41998 -212.41998 0.75407647 0.89715549 0.23711319 1.1279607 -212.41998 0 221700 -212.41999 -212.41999 0.20774066 0.31450157 0.59009348 -0.28137307 -212.41999 0 221800 -212.41999 -212.41999 0.010692577 0.016093694 0.023343177 -0.0073591394 -212.41999 0 221900 -212.41999 -212.41999 0.0063331087 0.012048402 0.0039316081 0.0030193156 -212.41999 0 222000 -212.41999 -212.41999 5.5923671e-05 3.5156343e-05 8.5924576e-05 4.6690094e-05 -212.41999 0 222100 -212.41999 -212.41999 2.7604476e-06 1.1599139e-06 5.3471069e-06 1.774322e-06 -212.41999 0 222200 -212.41999 -212.41999 3.6530066e-09 3.8418894e-09 4.7959397e-09 2.3211908e-09 -212.41999 0 222300 -212.41999 -212.41999 -1.1999689e-09 -1.9525225e-09 -1.6831455e-10 -1.4790698e-09 -212.41999 0 222335 -212.41999 -212.41999 -6.8608989e-10 -4.0030174e-11 -4.420562e-10 -1.5761833e-09 -212.41999 0 Loop time of 25.3797 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.419507382 -212.419988224 -212.419988224 Force two-norm initial, final = 0.382325 5.19428e-12 Force max component initial, final = 0.262882 4.93733e-12 Final line search alpha, max atom move = 1 4.93733e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.388 | 23.388 | 23.388 | 0.0 | 92.15 Neigh | 0.39272 | 0.39272 | 0.39272 | 0.0 | 1.55 Comm | 0.47966 | 0.47966 | 0.47966 | 0.0 | 1.89 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.01 Other | | 1.117 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222335 -212.44631 -212.44631 -11.244921 89.528616 -62.807016 -60.456365 -212.44631 0 222400 -212.44671 -212.44671 1.5771066 1.1809143 1.6511145 1.8992909 -212.44671 0 222500 -212.44673 -212.44673 0.11798343 -0.62702623 -0.51552087 1.4964974 -212.44673 0 222600 -212.44673 -212.44673 -0.048269723 -0.12122661 -0.5851637 0.56158114 -212.44673 0 222700 -212.44673 -212.44673 0.93302529 0.90074705 0.10597588 1.792353 -212.44673 0 222800 -212.44673 -212.44673 0.038864218 0.023426306 0.029609727 0.06355662 -212.44673 0 222900 -212.44673 -212.44673 0.017871755 0.047378745 0.030291922 -0.024055402 -212.44673 0 223000 -212.44673 -212.44673 0.010948017 0.013563225 0.013433787 0.0058470371 -212.44673 0 223100 -212.44673 -212.44673 -0.0012665279 -0.0034886378 5.7307547e-05 -0.00036825338 -212.44673 0 223200 -212.44673 -212.44673 -5.5200068e-06 2.9625505e-05 -4.0427246e-05 -5.7582792e-06 -212.44673 0 223300 -212.44673 -212.44673 -8.7976904e-08 -7.1873571e-07 -6.9842041e-08 5.2464704e-07 -212.44673 0 223358 -212.44673 -212.44673 -2.372598e-09 -8.6874526e-09 7.6553303e-09 -6.0856718e-09 -212.44673 0 Loop time of 32.1507 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.44631357 -212.446730939 -212.446730939 Force two-norm initial, final = 0.393519 4.80805e-11 Force max component initial, final = 0.280391 2.71953e-11 Final line search alpha, max atom move = 1 2.71953e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.615 | 29.615 | 29.615 | 0.0 | 92.11 Neigh | 0.66812 | 0.66812 | 0.66812 | 0.0 | 2.08 Comm | 0.59809 | 0.59809 | 0.59809 | 0.0 | 1.86 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.018782 | 0.018782 | 0.018782 | 0.0 | 0.06 Other | | 1.251 | | | 3.89 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: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 98 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223358 -212.46582 -212.46582 -8.0447806 87.22453 -67.404886 -43.953986 -212.46582 0 223400 -212.46608 -212.46608 -1.041494 -3.6511266 2.3410117 -1.8143669 -212.46608 0 223500 -212.46609 -212.46609 0.16208789 0.00053668667 0.57306338 -0.087336413 -212.46609 0 223600 -212.46609 -212.46609 -0.13385366 -0.35731719 -0.065133171 0.020889379 -212.46609 0 223700 -212.46609 -212.46609 -0.029940995 -0.053127133 -0.044886875 0.0081910235 -212.46609 0 223800 -212.46609 -212.46609 -0.001866482 0.00033441379 0.0017947937 -0.0077286536 -212.46609 0 223900 -212.46609 -212.46609 0.0033950131 0.0021996876 0.0015511391 0.0064342128 -212.46609 0 224000 -212.46609 -212.46609 -1.5984663e-05 -0.00011191855 -8.5210273e-05 0.00014917483 -212.46609 0 224092 -212.46609 -212.46609 -2.7988939e-07 -9.5324378e-07 -1.3571462e-07 2.4929023e-07 -212.46609 0 Loop time of 22.5497 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.465823905 -212.466092369 -212.466092369 Force two-norm initial, final = 0.372876 2.45475e-08 Force max component initial, final = 0.273156 7.28783e-09 Final line search alpha, max atom move = 0.5 3.64391e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.106 | 21.106 | 21.106 | 0.0 | 93.60 Neigh | 0.22607 | 0.22607 | 0.22607 | 0.0 | 1.00 Comm | 0.40062 | 0.40062 | 0.40062 | 0.0 | 1.78 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.01 Other | | 0.8152 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224092 -212.47408 -212.47408 -3.3058789 77.229043 -68.529129 -18.617551 -212.47408 0 224100 -212.47418 -212.47418 -1.525124 -2.5034961 -0.45594605 -1.6159297 -212.47418 0 224200 -212.47419 -212.47419 0.16399157 0.27291098 0.12157964 0.097484107 -212.47419 0 224300 -212.4742 -212.4742 0.10967909 0.11521815 0.13452882 0.079290308 -212.4742 0 224400 -212.4742 -212.4742 0.0022474559 0.045355483 0.061384829 -0.099997944 -212.4742 0 224500 -212.4742 -212.4742 -0.00019706764 0.00073091598 -0.00065845457 -0.00066366434 -212.4742 0 224600 -212.4742 -212.4742 -7.5187733e-05 -0.00016009297 0.00043481839 -0.00050028862 -212.4742 0 224700 -212.4742 -212.4742 -3.5456739e-07 -8.0633619e-08 -2.8862829e-07 -6.9444028e-07 -212.4742 0 224744 -212.4742 -212.4742 1.8607284e-07 1.4712187e-07 2.3127394e-07 1.7982273e-07 -212.4742 0 Loop time of 20.0785 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.474079872 -212.474195209 -212.474195209 Force two-norm initial, final = 0.328837 1.62342e-09 Force max component initial, final = 0.241841 7.24443e-10 Final line search alpha, max atom move = 1 7.24443e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 92.81 Neigh | 0.2102 | 0.2102 | 0.2102 | 0.0 | 1.05 Comm | 0.3372 | 0.3372 | 0.3372 | 0.0 | 1.68 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.054416 | 0.054416 | 0.054416 | 0.0 | 0.27 Other | | 0.8425 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224744 -212.46761 -212.46761 2.8796698 62.425972 -68.289166 14.502204 -212.46761 0 224800 -212.4677 -212.4677 -0.34975565 -0.20331711 -0.54454084 -0.301409 -212.4677 0 224900 -212.4677 -212.4677 -0.13247574 0.38435872 -0.25773067 -0.52405527 -212.4677 0 225000 -212.4677 -212.4677 -0.10164476 0.21934784 -0.013509271 -0.51077284 -212.4677 0 225100 -212.4677 -212.4677 0.028193036 0.078090589 0.069108779 -0.062620259 -212.4677 0 225200 -212.4677 -212.4677 0.0018540574 0.0015435769 0.001350313 0.0026682822 -212.4677 0 225300 -212.4677 -212.4677 3.9465845e-05 0.00010237413 0.00064561295 -0.00062958955 -212.4677 0 225400 -212.4677 -212.4677 5.0686387e-06 1.7501658e-06 8.7415955e-06 4.7141546e-06 -212.4677 0 225467 -212.4677 -212.4677 -1.8847538e-08 4.5645073e-08 -1.7619148e-08 -8.4568539e-08 -212.4677 0 Loop time of 22.1532 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.467611341 -212.46769948 -212.46769948 Force two-norm initial, final = 0.293518 8.39911e-10 Force max component initial, final = 0.213842 2.64813e-10 Final line search alpha, max atom move = 1 2.64813e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.949 | 20.949 | 20.949 | 0.0 | 94.57 Neigh | 0.020187 | 0.020187 | 0.020187 | 0.0 | 0.09 Comm | 0.31053 | 0.31053 | 0.31053 | 0.0 | 1.40 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.042699 | 0.042699 | 0.042699 | 0.0 | 0.19 Other | | 0.8301 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 225467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225467 -212.4443 -212.4443 10.375927 43.828945 -63.694876 50.993713 -212.4443 0 225500 -212.44458 -212.44458 0.60827535 0.93781504 0.75297614 0.13403488 -212.44458 0 225600 -212.4446 -212.4446 0.59805354 0.481522 0.50831962 0.80431901 -212.4446 0 225700 -212.4446 -212.4446 -0.0058454257 -0.0035658529 -0.019439808 0.0054693837 -212.4446 0 225800 -212.4446 -212.4446 0.042137185 0.025408476 0.081693328 0.019309751 -212.4446 0 225900 -212.4446 -212.4446 -2.871012e-05 -8.9856957e-06 -1.5285939e-05 -6.1858726e-05 -212.4446 0 226000 -212.4446 -212.4446 -2.6403617e-05 -8.7938144e-05 -1.9278099e-05 2.8005392e-05 -212.4446 0 226100 -212.4446 -212.4446 -5.7095789e-08 -1.1905363e-07 -2.680437e-08 -2.5429373e-08 -212.4446 0 226126 -212.4446 -212.4446 -6.8869469e-09 -7.7209005e-08 3.1814023e-08 2.4734142e-08 -212.4446 0 Loop time of 20.3422 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.444303397 -212.444601773 -212.444601773 Force two-norm initial, final = 0.2924 4.2366e-10 Force max component initial, final = 0.199459 2.41749e-10 Final line search alpha, max atom move = 1 2.41749e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.767 | 18.767 | 18.767 | 0.0 | 92.26 Neigh | 0.43952 | 0.43952 | 0.43952 | 0.0 | 2.16 Comm | 0.28179 | 0.28179 | 0.28179 | 0.0 | 1.39 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.11 Other | | 0.8312 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 226126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226126 -212.40384 -212.40384 17.747503 17.503952 -58.842905 94.581461 -212.40384 0 226200 -212.40462 -212.40462 8.5533553 10.336368 13.540082 1.7836156 -212.40462 0 226300 -212.40464 -212.40464 -0.2520541 0.91545646 -1.3684373 -0.30318143 -212.40464 0 226400 -212.40464 -212.40464 -0.17508786 -0.81709865 0.044539378 0.24729568 -212.40464 0 226500 -212.40465 -212.40465 -0.044460375 0.13045657 -0.067324842 -0.19651285 -212.40465 0 226600 -212.40465 -212.40465 0.062482272 -0.074409362 0.10415428 0.1577019 -212.40465 0 226700 -212.40465 -212.40465 -0.0019506797 -0.0038191885 -0.0010195161 -0.0010133343 -212.40465 0 226800 -212.40465 -212.40465 -0.0001439138 -4.2134934e-05 7.6151627e-05 -0.00046575809 -212.40465 0 226890 -212.40465 -212.40465 1.0618968e-08 2.1196331e-07 2.2568593e-07 -4.0579234e-07 -212.40465 0 Loop time of 23.9303 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 = -212.403841131 -212.404646975 -212.404646975 Force two-norm initial, final = 0.358884 2.74488e-09 Force max component initial, final = 0.296198 1.27061e-09 Final line search alpha, max atom move = 1 1.27061e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.076 | 22.076 | 22.076 | 0.0 | 92.25 Neigh | 0.58344 | 0.58344 | 0.58344 | 0.0 | 2.44 Comm | 0.45714 | 0.45714 | 0.45714 | 0.0 | 1.91 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 0.01 Other | | 0.8112 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 226890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226890 -212.34794 -212.34794 24.968468 -6.6672997 -51.335146 132.90785 -212.34794 0 226900 -212.34912 -212.34912 0.081628946 -3.7244625 5.225015 -1.2556656 -212.34912 0 227000 -212.34944 -212.34944 -6.4007923 -2.8831092 -15.052237 -1.2670305 -212.34944 0 227100 -212.34947 -212.34947 -0.34222704 -1.3709259 0.25133721 0.09290757 -212.34947 0 227200 -212.34947 -212.34947 0.39874865 0.5185362 0.10304816 0.57466157 -212.34947 0 227300 -212.34947 -212.34947 -0.12396379 -0.41675067 0.014525006 0.030334311 -212.34947 0 227400 -212.34947 -212.34947 -0.0020723889 -0.0031587646 -0.0019643386 -0.0010940634 -212.34947 0 227461 -212.34947 -212.34947 4.5879136e-05 7.0211359e-05 -0.00022347802 0.00029090407 -212.34947 0 Loop time of 18.3979 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.347944397 -212.34946867 -212.34946867 Force two-norm initial, final = 0.455549 1.30508e-06 Force max component initial, final = 0.416271 9.10925e-07 Final line search alpha, max atom move = 1 9.10925e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.482 | 16.482 | 16.482 | 0.0 | 89.59 Neigh | 0.78081 | 0.78081 | 0.78081 | 0.0 | 4.24 Comm | 0.37285 | 0.37285 | 0.37285 | 0.0 | 2.03 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 0.7603 | | | 4.13 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: 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 = 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 : 227461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227461 -212.27987 -212.27987 27.519944 -29.450674 -43.095064 155.10557 -212.27987 0 227500 -212.2819 -212.2819 6.6472176 2.7924399 2.4444798 14.704733 -212.2819 0 227600 -212.28207 -212.28207 -0.0060726621 -0.82046214 1.06218 -0.25993586 -212.28207 0 227700 -212.28208 -212.28208 0.11915539 0.71260047 0.15366018 -0.50879447 -212.28208 0 227800 -212.28208 -212.28208 0.1255089 0.5236653 -0.15923887 0.012100278 -212.28208 0 227900 -212.28208 -212.28208 -0.049853056 0.032922974 -0.0018691871 -0.18061295 -212.28208 0 228000 -212.28208 -212.28208 0.013166052 -0.077698442 0.018914534 0.098282063 -212.28208 0 228100 -212.28208 -212.28208 0.0090722589 0.0074593468 -0.012434593 0.032192022 -212.28208 0 228200 -212.28208 -212.28208 -0.0033024039 -0.0054926422 0.0022576116 -0.0066721812 -212.28208 0 228300 -212.28208 -212.28208 -0.0006491898 -0.0024149199 0.00011976509 0.00034758545 -212.28208 0 228400 -212.28208 -212.28208 -0.00090164297 -0.0012724196 -0.00040566621 -0.0010268431 -212.28208 0 228500 -212.28208 -212.28208 -0.00012760097 -0.00016586709 9.1657421e-06 -0.00022610155 -212.28208 0 228550 -212.28208 -212.28208 0.00060633429 0.00073337183 0.00050432926 0.0005813018 -212.28208 0 Loop time of 33.8367 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 = -212.279871742 -212.282077635 -212.282077635 Force two-norm initial, final = 0.524219 3.33426e-06 Force max component initial, final = 0.485873 2.29812e-06 Final line search alpha, max atom move = 1 2.29812e-06 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.46 | 31.46 | 31.46 | 0.0 | 92.97 Neigh | 0.50239 | 0.50239 | 0.50239 | 0.0 | 1.48 Comm | 0.46234 | 0.46234 | 0.46234 | 0.0 | 1.37 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.00 Modify | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.07 Other | | 1.389 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 228550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228550 -212.20385 -212.20385 32.948253 -47.851992 -35.130144 181.82689 -212.20385 0 228600 -212.20649 -212.20649 -8.171031 -10.784506 6.0679104 -19.796498 -212.20649 0 228700 -212.20663 -212.20663 -0.31653164 0.69250251 -2.7926248 1.1505274 -212.20663 0 228800 -212.20663 -212.20663 -0.16431977 -0.078063153 -0.15872959 -0.25616656 -212.20663 0 228900 -212.20663 -212.20663 -0.018070504 0.18886757 -0.13622697 -0.10685211 -212.20663 0 229000 -212.20663 -212.20663 -0.0031088003 -0.012002031 0.016187638 -0.013512008 -212.20663 0 229100 -212.20663 -212.20663 -0.0031628139 -0.0089668149 0.0076726162 -0.0081942429 -212.20663 0 229200 -212.20663 -212.20663 -0.0011718275 0.0053024875 -0.0042767959 -0.0045411741 -212.20663 0 229300 -212.20663 -212.20663 -0.00518681 0.0060537565 0.0086620661 -0.030276253 -212.20663 0 229400 -212.20663 -212.20663 0.00012378893 -3.7482473e-05 0.00060024534 -0.00019139608 -212.20663 0 229500 -212.20663 -212.20663 2.0450469e-06 2.3242634e-06 1.897937e-06 1.9129402e-06 -212.20663 0 229600 -212.20663 -212.20663 2.8286304e-07 2.9556577e-07 2.979169e-07 2.5510644e-07 -212.20663 0 229611 -212.20663 -212.20663 6.9364399e-07 6.9897168e-07 6.4146788e-07 7.4049241e-07 -212.20663 0 Loop time of 33.2672 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.203854292 -212.206633261 -212.206633261 Force two-norm initial, final = 0.611983 3.77639e-09 Force max component initial, final = 0.569695 2.31951e-09 Final line search alpha, max atom move = 1 2.31951e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.357 | 30.357 | 30.357 | 0.0 | 91.25 Neigh | 0.87844 | 0.87844 | 0.87844 | 0.0 | 2.64 Comm | 0.67439 | 0.67439 | 0.67439 | 0.0 | 2.03 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.023074 | 0.023074 | 0.023074 | 0.0 | 0.07 Other | | 1.334 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 110 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 : 229611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229611 -212.12424 -212.12424 35.794819 -61.04687 -27.529658 195.96099 -212.12424 0 229700 -212.12728 -212.12728 -0.26584937 1.1748382 -1.0574358 -0.91495056 -212.12728 0 229800 -212.12731 -212.12731 -0.18484129 -1.0524935 0.90447114 -0.40650153 -212.12731 0 229900 -212.12732 -212.12732 -0.18969797 0.25145375 -0.48169273 -0.33885493 -212.12732 0 230000 -212.12732 -212.12732 0.081666897 0.25064109 0.36303227 -0.36867267 -212.12732 0 230100 -212.12732 -212.12732 0.021929952 0.068547782 -0.016558305 0.013800379 -212.12732 0 230200 -212.12732 -212.12732 -0.012263699 -0.0028523578 -0.018483564 -0.015455174 -212.12732 0 230261 -212.12732 -212.12732 0.0025558967 0.012978302 -0.0060317375 0.0007211253 -212.12732 0 Loop time of 20.577 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 = -212.124238201 -212.127317276 -212.127317276 Force two-norm initial, final = 0.662164 4.51079e-05 Force max component initial, final = 0.614123 4.06937e-05 Final line search alpha, max atom move = 1 4.06937e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.753 | 18.753 | 18.753 | 0.0 | 91.14 Neigh | 0.687 | 0.687 | 0.687 | 0.0 | 3.34 Comm | 0.32808 | 0.32808 | 0.32808 | 0.0 | 1.59 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.01 Other | | 0.807 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 230261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230261 -212.04499 -212.04499 34.576567 -71.464627 -21.734413 196.92874 -212.04499 0 230300 -212.04782 -212.04782 -1.0422664 -0.28247093 -3.0646138 0.22028557 -212.04782 0 230400 -212.04798 -212.04798 1.6743862 -0.29344723 1.523583 3.7930229 -212.04798 0 230500 -212.04803 -212.04803 0.12703138 0.19059776 0.33488924 -0.14439285 -212.04803 0 230600 -212.04803 -212.04803 -0.013689836 -0.028162883 -0.032640129 0.019733505 -212.04803 0 230700 -212.04803 -212.04803 0.059189448 0.048411538 0.034944459 0.094212347 -212.04803 0 230800 -212.04803 -212.04803 0.0091599477 0.013918772 0.021289402 -0.0077283306 -212.04803 0 230900 -212.04803 -212.04803 0.0074826532 -0.0018165972 0.014604839 0.0096597177 -212.04803 0 231000 -212.04803 -212.04803 -0.0012647056 0.0025334534 0.00096066955 -0.0072882397 -212.04803 0 231100 -212.04803 -212.04803 0.00012360546 0.00020986391 4.6134783e-05 0.00011481769 -212.04803 0 231200 -212.04803 -212.04803 9.0691186e-06 -7.7547564e-06 -2.1737242e-05 5.6699354e-05 -212.04803 0 231300 -212.04803 -212.04803 3.3303282e-06 -2.4675067e-06 1.5502912e-05 -3.0444206e-06 -212.04803 0 231400 -212.04803 -212.04803 8.7933026e-09 -5.3678695e-08 -5.8877871e-08 1.3893647e-07 -212.04803 0 231500 -212.04803 -212.04803 4.7877016e-10 2.8596775e-09 9.5834563e-10 -2.3817127e-09 -212.04803 0 231571 -212.04803 -212.04803 4.0556103e-11 -8.4645041e-10 6.5005022e-10 3.180685e-10 -212.04803 0 Loop time of 41.2533 on 1 procs for 1310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.044987731 -212.048030587 -212.048030587 Force two-norm initial, final = 0.673236 4.88331e-12 Force max component initial, final = 0.617315 2.65478e-12 Final line search alpha, max atom move = 1 2.65478e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.244 | 37.244 | 37.244 | 0.0 | 90.28 Neigh | 1.3826 | 1.3826 | 1.3826 | 0.0 | 3.35 Comm | 0.84209 | 0.84209 | 0.84209 | 0.0 | 2.04 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.00 Modify | 0.023747 | 0.023747 | 0.023747 | 0.0 | 0.06 Other | | 1.76 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 231571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231571 -211.9695 -211.9695 32.868498 -77.504528 -14.164448 190.27447 -211.9695 0 231600 -211.97205 -211.97205 -1.7222982 -2.7969734 -1.7427956 -0.62712558 -211.97205 0 231700 -211.97227 -211.97227 -0.56794407 -1.2198164 -0.093348889 -0.39066688 -211.97227 0 231800 -211.97227 -211.97227 0.017859648 -0.14004745 0.16546459 0.028161809 -211.97227 0 231900 -211.97227 -211.97227 -0.01365357 -0.040027012 -0.055716462 0.054782764 -211.97227 0 232000 -211.97227 -211.97227 0.00024385068 0.00021571766 0.00023149773 0.00028433664 -211.97227 0 232100 -211.97227 -211.97227 1.7931218e-06 -1.5080547e-05 7.7744448e-06 1.2685467e-05 -211.97227 0 232200 -211.97227 -211.97227 -2.4864424e-07 9.0763192e-08 -6.1663082e-07 -2.200651e-07 -211.97227 0 232300 -211.97227 -211.97227 -3.0537697e-09 -9.2830831e-10 -7.6976728e-09 -5.3532813e-10 -211.97227 0 232323 -211.97227 -211.97227 8.1545675e-09 3.6884021e-09 1.0812775e-08 9.9625259e-09 -211.97227 0 Loop time of 23.5802 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 = -211.969499225 -211.972270635 -211.972270635 Force two-norm initial, final = 0.657941 4.84411e-11 Force max component initial, final = 0.596607 3.39099e-11 Final line search alpha, max atom move = 1 3.39099e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.644 | 21.644 | 21.644 | 0.0 | 91.79 Neigh | 0.75824 | 0.75824 | 0.75824 | 0.0 | 3.22 Comm | 0.18017 | 0.18017 | 0.18017 | 0.0 | 0.76 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0019073 | 0.0019073 | 0.0019073 | 0.0 | 0.01 Other | | 0.9957 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 232323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232323 -211.90069 -211.90069 30.835289 -74.26552 -9.230556 176.00194 -211.90069 0 232400 -211.90293 -211.90293 0.52313915 0.18229763 0.17161679 1.215503 -211.90293 0 232500 -211.90299 -211.90299 0.22420649 0.097580713 0.082554446 0.49248432 -211.90299 0 232600 -211.90299 -211.90299 0.15588012 0.33502356 0.10253379 0.030083016 -211.90299 0 232700 -211.90299 -211.90299 0.1322436 0.072394848 0.36172673 -0.037390778 -211.90299 0 232800 -211.90299 -211.90299 -0.050136116 -0.0086379002 -0.056025138 -0.085745309 -211.90299 0 232900 -211.90299 -211.90299 -0.072427641 -0.046900907 -0.085917296 -0.08446472 -211.90299 0 233000 -211.90299 -211.90299 -0.012199247 -0.034674006 -0.0026184965 0.00069476278 -211.90299 0 233100 -211.90299 -211.90299 -0.012466041 -0.019451524 -0.0066426584 -0.011303941 -211.90299 0 233200 -211.90299 -211.90299 -0.00074342706 -0.0024889421 0.0034143485 -0.0031556876 -211.90299 0 233300 -211.90299 -211.90299 -0.00013215432 -0.00017379727 -7.598801e-05 -0.00014667767 -211.90299 0 233400 -211.90299 -211.90299 1.1829719e-06 -8.7299267e-06 1.9651394e-06 1.0313703e-05 -211.90299 0 233419 -211.90299 -211.90299 1.2740914e-08 -3.9657868e-08 6.9977082e-08 7.9035281e-09 -211.90299 0 Loop time of 34.0646 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.9006851 -211.902991815 -211.902991815 Force two-norm initial, final = 0.610867 7.62884e-09 Force max component initial, final = 0.551998 2.01275e-09 Final line search alpha, max atom move = 0.5 1.00638e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.304 | 31.304 | 31.304 | 0.0 | 91.90 Neigh | 0.945 | 0.945 | 0.945 | 0.0 | 2.77 Comm | 0.48314 | 0.48314 | 0.48314 | 0.0 | 1.42 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 0.01 Other | | 1.329 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 233419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233419 -211.84059 -211.84059 28.148032 -66.234358 -6.6413428 157.3198 -211.84059 0 233500 -211.84235 -211.84235 0.56190537 -0.34945012 1.3496821 0.68548411 -211.84235 0 233600 -211.84237 -211.84237 0.10995411 0.043369419 -0.20334091 0.48983381 -211.84237 0 233700 -211.84238 -211.84238 0.11419382 -0.030078622 0.30209052 0.070569569 -211.84238 0 233800 -211.84238 -211.84238 -0.13873711 -0.064086564 -0.24938988 -0.10273489 -211.84238 0 233900 -211.84238 -211.84238 -0.021057462 -0.024829225 -0.043293922 0.0049507593 -211.84238 0 234000 -211.84238 -211.84238 -0.00058892259 -0.00056981672 -0.00099767099 -0.00019928006 -211.84238 0 234100 -211.84238 -211.84238 -3.7043304e-05 -2.1067907e-05 -6.4164891e-05 -2.5897114e-05 -211.84238 0 234190 -211.84238 -211.84238 3.8690009e-08 2.6055142e-08 3.9410832e-08 5.0604053e-08 -211.84238 0 Loop time of 24.334 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.840591933 -211.842375841 -211.842375841 Force two-norm initial, final = 0.545348 6.54498e-10 Force max component initial, final = 0.493521 1.58793e-10 Final line search alpha, max atom move = 0.5 7.93965e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.193 | 22.193 | 22.193 | 0.0 | 91.20 Neigh | 0.60866 | 0.60866 | 0.60866 | 0.0 | 2.50 Comm | 0.42359 | 0.42359 | 0.42359 | 0.0 | 1.74 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.01 Other | | 1.107 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 95 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 : 234190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234190 -211.79092 -211.79092 23.778132 -53.179223 -6.0253649 130.53899 -211.79092 0 234200 -211.79187 -211.79187 -0.91349928 1.144118 -5.7065919 1.821976 -211.79187 0 234300 -211.79214 -211.79214 0.0047098441 -0.21893109 1.5243561 -1.2912955 -211.79214 0 234400 -211.79214 -211.79214 0.060328456 0.43204498 0.10348623 -0.35454584 -211.79214 0 234500 -211.79214 -211.79214 -0.052754108 -0.090970636 -0.15305976 0.085768074 -211.79214 0 234600 -211.79214 -211.79214 0.0016240455 -0.052273017 -0.042409296 0.099554449 -211.79214 0 234700 -211.79214 -211.79214 0.0056621952 0.010543323 0.0016290351 0.0048142274 -211.79214 0 234714 -211.79214 -211.79214 -5.8518851e-05 -0.0011200813 -0.00021747072 0.0011619954 -211.79214 0 Loop time of 16.6289 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 = -211.790917082 -211.792141714 -211.792141714 Force two-norm initial, final = 0.450524 6.05771e-06 Force max component initial, final = 0.409601 3.6457e-06 Final line search alpha, max atom move = 1 3.6457e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.071 | 15.071 | 15.071 | 0.0 | 90.63 Neigh | 0.6078 | 0.6078 | 0.6078 | 0.0 | 3.66 Comm | 0.34103 | 0.34103 | 0.34103 | 0.0 | 2.05 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.13 Other | | 0.5871 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 234714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234714 -211.75286 -211.75286 17.909945 -42.248058 -4.2693629 100.24726 -211.75286 0 234800 -211.75357 -211.75357 -0.44124925 -0.036538543 -0.3302219 -0.9569873 -211.75357 0 234900 -211.75358 -211.75358 -0.15958322 -0.12340535 0.096164454 -0.45150875 -211.75358 0 235000 -211.75358 -211.75358 -0.09839884 -0.016933626 -0.19318507 -0.085077819 -211.75358 0 235100 -211.75358 -211.75358 -0.010008467 -0.044004433 0.018446323 -0.0044672927 -211.75358 0 235200 -211.75358 -211.75358 -5.0696489e-06 -2.4423639e-05 -2.1691731e-05 3.0906423e-05 -211.75358 0 235300 -211.75358 -211.75358 -2.6690012e-07 -3.346087e-07 -4.4313564e-07 -2.2956027e-08 -211.75358 0 235400 -211.75358 -211.75358 2.4829387e-09 2.6834098e-10 -2.2246662e-09 9.4051413e-09 -211.75358 0 235425 -211.75358 -211.75358 4.1342607e-08 2.2474389e-08 3.1932501e-08 6.9620932e-08 -211.75358 0 Loop time of 22.0309 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.752861049 -211.753582569 -211.753582569 Force two-norm initial, final = 0.347657 2.52268e-10 Force max component initial, final = 0.314613 2.1848e-10 Final line search alpha, max atom move = 1 2.1848e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.452 | 20.452 | 20.452 | 0.0 | 92.83 Neigh | 0.45419 | 0.45419 | 0.45419 | 0.0 | 2.06 Comm | 0.23383 | 0.23383 | 0.23383 | 0.0 | 1.06 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.01 Other | | 0.889 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 235425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235425 -211.7271 -211.7271 12.112178 -29.850965 -1.9830983 68.170597 -211.7271 0 235500 -211.72743 -211.72743 -0.29994505 -0.24489619 -0.22873761 -0.42620135 -211.72743 0 235600 -211.72744 -211.72744 -0.48636315 -0.069318207 -0.4182526 -0.97151865 -211.72744 0 235700 -211.72744 -211.72744 0.16456707 -0.21353566 0.38813302 0.31910383 -211.72744 0 235800 -211.72744 -211.72744 0.0047351331 0.067094348 0.0024386017 -0.05532755 -211.72744 0 235900 -211.72744 -211.72744 -0.035175735 -0.04330952 -0.02747545 -0.034742235 -211.72744 0 236000 -211.72744 -211.72744 -0.024657858 -0.039963806 -0.010875591 -0.023134177 -211.72744 0 236100 -211.72744 -211.72744 -0.0020027192 -0.00075915339 -0.0016324568 -0.0036165474 -211.72744 0 236200 -211.72744 -211.72744 0.00054407152 0.00047742947 0.00055698642 0.00059779867 -211.72744 0 236300 -211.72744 -211.72744 6.6227512e-09 3.4226745e-08 -7.7601101e-09 -6.5983813e-09 -211.72744 0 236400 -211.72744 -211.72744 5.6043709e-09 5.7842093e-09 7.4845173e-09 3.5443862e-09 -211.72744 0 236449 -211.72744 -211.72744 -3.1246772e-08 -3.449438e-08 -4.977552e-08 -9.4704153e-09 -211.72744 0 Loop time of 31.4591 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.727103285 -211.727437065 -211.727437065 Force two-norm initial, final = 0.237754 1.92807e-10 Force max component initial, final = 0.213976 1.56248e-10 Final line search alpha, max atom move = 1 1.56248e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.298 | 29.298 | 29.298 | 0.0 | 93.13 Neigh | 0.31561 | 0.31561 | 0.31561 | 0.0 | 1.00 Comm | 0.42035 | 0.42035 | 0.42035 | 0.0 | 1.34 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0022471 | 0.0022471 | 0.0022471 | 0.0 | 0.01 Other | | 1.422 | | | 4.52 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: 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 = 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 : 236449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236449 -211.71407 -211.71407 4.58656 -16.830606 -0.59853839 31.188825 -211.71407 0 236500 -211.71416 -211.71416 -0.0081667751 0.18644959 -0.25935332 0.048403405 -211.71416 0 236600 -211.71416 -211.71416 0.11097174 0.24010003 0.098499056 -0.0056838687 -211.71416 0 236700 -211.71416 -211.71416 -0.0032965626 0.0029639068 -0.006280884 -0.0065727107 -211.71416 0 236800 -211.71416 -211.71416 0.0001877638 -0.00010429576 0.00013030229 0.00053728486 -211.71416 0 236896 -211.71416 -211.71416 -3.4707332e-08 -2.04437e-07 1.3634296e-07 -3.6027957e-08 -211.71416 0 Loop time of 13.641 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.714072751 -211.71415776 -211.71415776 Force two-norm initial, final = 0.113547 1.4182e-09 Force max component initial, final = 0.0979067 6.41818e-10 Final line search alpha, max atom move = 1 6.41818e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 94.33 Neigh | 0.063625 | 0.063625 | 0.063625 | 0.0 | 0.47 Comm | 0.18965 | 0.18965 | 0.18965 | 0.0 | 1.39 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.01 Other | | 0.5184 | | | 3.80 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: 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 = 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 : 236896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236896 -211.71402 -211.71402 0.44122281 -0.20916674 -0.15051727 1.6833524 -211.71402 0 236900 -211.71403 -211.71403 0.35037542 0.44396256 -0.086515062 0.69367876 -211.71403 0 237000 -211.71403 -211.71403 -0.04480196 -0.17156616 0.53002025 -0.49285998 -211.71403 0 237100 -211.71403 -211.71403 0.040250416 0.12439305 0.012003102 -0.015644902 -211.71403 0 237200 -211.71403 -211.71403 0.001118397 -0.001203516 0.0030582295 0.0015004775 -211.71403 0 237300 -211.71403 -211.71403 2.0391453e-06 2.7693437e-05 2.6689142e-05 -4.8265143e-05 -211.71403 0 237400 -211.71403 -211.71403 6.4648071e-08 1.9033646e-11 3.3475904e-08 1.6044927e-07 -211.71403 0 237500 -211.71403 -211.71403 -2.7952338e-09 -4.7397833e-09 -5.066714e-09 1.4207959e-09 -211.71403 0 237600 -211.71403 -211.71403 -6.506615e-10 3.2490191e-09 -2.4564829e-10 -4.9553554e-09 -211.71403 0 237664 -211.71403 -211.71403 -3.5860509e-10 -2.1784556e-10 -2.8690313e-10 -5.7106659e-10 -211.71403 0 Loop time of 23.2173 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.714024929 -211.714031216 -211.714031216 Force two-norm initial, final = 0.00814145 3.01607e-12 Force max component initial, final = 0.00528453 1.79274e-12 Final line search alpha, max atom move = 1 1.79274e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.899 | 21.899 | 21.899 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27007 | 0.27007 | 0.27007 | 0.0 | 1.16 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.01 Other | | 1.047 | | | 4.51 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237664 -211.727 -211.727 -7.9526972 11.483009 -1.2306334 -34.110467 -211.727 0 237700 -211.72708 -211.72708 0.27882379 0.93137235 0.38567001 -0.48057099 -211.72708 0 237800 -211.72709 -211.72709 0.1601315 0.021616421 0.3196609 0.13911717 -211.72709 0 237900 -211.72709 -211.72709 -0.019056838 -0.20602934 0.0019872914 0.14687154 -211.72709 0 238000 -211.72709 -211.72709 0.054369232 0.089443554 -0.04524718 0.11891132 -211.72709 0 238100 -211.72709 -211.72709 0.0019064558 0.00045557969 0.0024326051 0.0028311827 -211.72709 0 238200 -211.72709 -211.72709 0.00087725447 0.0028178872 0.00027587466 -0.00046199847 -211.72709 0 238300 -211.72709 -211.72709 0.0010614148 0.00056247046 0.0014404898 0.0011812841 -211.72709 0 238400 -211.72709 -211.72709 0.0017884942 -0.00087800479 -0.0021531689 0.0083966562 -211.72709 0 238500 -211.72709 -211.72709 3.5118956e-07 6.9800435e-06 -6.5161213e-06 5.8964658e-07 -211.72709 0 238532 -211.72709 -211.72709 1.9096132e-06 1.9857543e-06 2.1950148e-06 1.5480706e-06 -211.72709 0 Loop time of 26.7727 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.727002964 -211.727092247 -211.727092247 Force two-norm initial, final = 0.115223 1.05105e-08 Force max component initial, final = 0.107083 6.89048e-09 Final line search alpha, max atom move = 1 6.89048e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.976 | 24.976 | 24.976 | 0.0 | 93.29 Neigh | 0.32775 | 0.32775 | 0.32775 | 0.0 | 1.22 Comm | 0.29822 | 0.29822 | 0.29822 | 0.0 | 1.11 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.08 Modify | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 0.01 Other | | 1.148 | | | 4.29 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: 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 = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238532 -211.75277 -211.75277 -11.081786 29.058839 2.0180691 -64.322266 -211.75277 0 238600 -211.75308 -211.75308 1.4029682 1.4814706 0.31118043 2.4162535 -211.75308 0 238700 -211.75308 -211.75308 0.70086859 0.79156158 0.63151734 0.67952684 -211.75308 0 238800 -211.75309 -211.75309 0.03549642 -0.099566751 -0.35502468 0.56108069 -211.75309 0 238900 -211.75309 -211.75309 0.28523274 0.49388996 0.65477118 -0.29296292 -211.75309 0 239000 -211.75309 -211.75309 -0.0035272636 -0.0073763357 -0.0064041263 0.0031986712 -211.75309 0 239100 -211.75309 -211.75309 -0.0014720481 -0.0021304949 -0.0022797349 -5.914561e-06 -211.75309 0 239200 -211.75309 -211.75309 -7.9704936e-06 -1.2014523e-05 -8.8793907e-06 -3.0175675e-06 -211.75309 0 239300 -211.75309 -211.75309 3.4010908e-07 8.7443561e-07 -1.1858172e-07 2.6447334e-07 -211.75309 0 239400 -211.75309 -211.75309 -1.636645e-09 -4.6775406e-09 -1.0785109e-08 1.0552714e-08 -211.75309 0 239468 -211.75309 -211.75309 -2.2558331e-09 -1.100093e-10 -5.0379214e-09 -1.6195686e-09 -211.75309 0 Loop time of 28.7112 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 = -211.752768094 -211.753086972 -211.753086972 Force two-norm initial, final = 0.225593 1.76459e-11 Force max component initial, final = 0.201913 1.58134e-11 Final line search alpha, max atom move = 1 1.58134e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.801 | 26.801 | 26.801 | 0.0 | 93.35 Neigh | 0.19373 | 0.19373 | 0.19373 | 0.0 | 0.67 Comm | 0.57971 | 0.57971 | 0.57971 | 0.0 | 2.02 Output | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.07 Modify | 0.002269 | 0.002269 | 0.002269 | 0.0 | 0.01 Other | | 1.114 | | | 3.88 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: 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 = 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 : 239468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239468 -211.79068 -211.79068 -17.608246 40.73013 4.1636217 -97.71849 -211.79068 0 239500 -211.79133 -211.79133 1.1918542 2.0196663 1.5619935 -0.0060970682 -211.79133 0 239600 -211.79138 -211.79138 0.12982433 0.12888995 0.11637409 0.14420896 -211.79138 0 239700 -211.79138 -211.79138 -0.061220011 -0.045455748 0.20321298 -0.34141727 -211.79138 0 239800 -211.79138 -211.79138 -0.015746154 -0.096528586 0.038413726 0.010876398 -211.79138 0 239900 -211.79138 -211.79138 8.6896466e-05 0.00081209972 -0.0011017801 0.00055036981 -211.79138 0 240000 -211.79138 -211.79138 1.3811228e-06 9.1059905e-07 1.781633e-06 1.4511364e-06 -211.79138 0 240100 -211.79138 -211.79138 -4.494101e-08 -1.5770988e-08 -7.3845982e-08 -4.5206061e-08 -211.79138 0 240170 -211.79138 -211.79138 2.1018503e-09 -2.4259953e-10 2.1421849e-09 4.4059656e-09 -211.79138 0 Loop time of 21.8699 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 = -211.790683296 -211.79137889 -211.79137889 Force two-norm initial, final = 0.3382 1.59966e-11 Force max component initial, final = 0.306716 1.38304e-11 Final line search alpha, max atom move = 1 1.38304e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.222 | 20.222 | 20.222 | 0.0 | 92.47 Neigh | 0.49065 | 0.49065 | 0.49065 | 0.0 | 2.24 Comm | 0.25115 | 0.25115 | 0.25115 | 0.0 | 1.15 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.09 Modify | 0.022036 | 0.022036 | 0.022036 | 0.0 | 0.10 Other | | 0.863 | | | 3.95 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: 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 = 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 : 240170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240170 -211.84012 -211.84012 -20.307838 52.858669 8.073299 -121.85548 -211.84012 0 240200 -211.84119 -211.84119 2.1171661 1.9686723 2.3571085 2.0257175 -211.84119 0 240300 -211.84128 -211.84128 0.15192453 0.81107084 -0.49120901 0.13591177 -211.84128 0 240400 -211.84128 -211.84128 -0.14235139 -0.38011195 -0.1131192 0.066176984 -211.84128 0 240500 -211.84128 -211.84128 -0.062046972 -0.23938033 0.19766166 -0.14442224 -211.84128 0 240600 -211.84128 -211.84128 0.0651546 0.080375347 0.25741918 -0.14233073 -211.84128 0 240700 -211.84128 -211.84128 -0.0019635302 -0.0058652168 0.0035760989 -0.0036014727 -211.84128 0 240800 -211.84128 -211.84128 -4.6806138e-05 -3.3833964e-05 -8.839022e-05 -1.819423e-05 -211.84128 0 240900 -211.84128 -211.84128 1.2548671e-06 6.4098435e-07 1.6373313e-06 1.4862857e-06 -211.84128 0 241000 -211.84128 -211.84128 -2.0507548e-09 -6.2675271e-10 -4.3649456e-09 -1.1605661e-09 -211.84128 0 241080 -211.84128 -211.84128 -3.080821e-09 -1.96222e-10 -4.7051435e-09 -4.3410975e-09 -211.84128 0 Loop time of 28.1416 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.840120881 -211.841278972 -211.841278972 Force two-norm initial, final = 0.425099 2.0599e-11 Force max component initial, final = 0.382421 1.47643e-11 Final line search alpha, max atom move = 1 1.47643e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.169 | 26.169 | 26.169 | 0.0 | 92.99 Neigh | 0.504 | 0.504 | 0.504 | 0.0 | 1.79 Comm | 0.49527 | 0.49527 | 0.49527 | 0.0 | 1.76 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.01 Other | | 0.9701 | | | 3.45 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: 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 : 241080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241080 -211.89987 -211.89987 -24.650972 62.748063 9.8987277 -146.59971 -211.89987 0 241100 -211.90129 -211.90129 -5.2965844 -12.898593 -25.880741 22.88958 -211.90129 0 241200 -211.90154 -211.90154 0.1475794 1.5556615 -0.56424726 -0.54867602 -211.90154 0 241300 -211.90155 -211.90155 -0.23918002 -0.201789 -0.34165365 -0.17409741 -211.90155 0 241400 -211.90155 -211.90155 0.13803882 0.15666775 0.028842382 0.22860633 -211.90155 0 241500 -211.90155 -211.90155 -0.0011009734 -0.00070936756 -0.0008305757 -0.0017629769 -211.90155 0 241600 -211.90155 -211.90155 -0.00055509196 -0.00058587158 -0.00042525007 -0.00065415424 -211.90155 0 241700 -211.90155 -211.90155 -1.2121253e-05 -1.234258e-05 -1.2322668e-05 -1.1698513e-05 -211.90155 0 241800 -211.90155 -211.90155 1.3955734e-06 1.5542825e-06 1.4836572e-06 1.1487805e-06 -211.90155 0 241900 -211.90155 -211.90155 3.0934949e-11 3.1593688e-08 6.3414858e-10 -3.2135031e-08 -211.90155 0 Loop time of 25.6526 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 = -211.899872197 -211.901545595 -211.901545595 Force two-norm initial, final = 0.510264 1.41942e-10 Force max component initial, final = 0.459993 1.00846e-10 Final line search alpha, max atom move = 1 1.00846e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.63 | 23.63 | 23.63 | 0.0 | 92.12 Neigh | 0.67634 | 0.67634 | 0.67634 | 0.0 | 2.64 Comm | 0.28775 | 0.28775 | 0.28775 | 0.0 | 1.12 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.018392 | 0.018392 | 0.018392 | 0.0 | 0.07 Other | | 1.04 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 241900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241900 -211.96833 -211.96833 -28.162914 67.245142 11.20026 -162.93414 -211.96833 0 242000 -211.97052 -211.97052 -0.48618342 -0.85883975 -0.82448066 0.22477016 -211.97052 0 242100 -211.97053 -211.97053 0.65901655 0.40535645 0.21320701 1.3584862 -211.97053 0 242200 -211.97053 -211.97053 -0.1454671 -0.20717938 -0.35819113 0.1289692 -211.97053 0 242300 -211.97053 -211.97053 -0.0016324731 0.022889248 -0.032152312 0.0043656456 -211.97053 0 242400 -211.97053 -211.97053 -0.022420362 -0.032802807 -0.01918097 -0.015277308 -211.97053 0 242493 -211.97053 -211.97053 0.00065826116 0.0023792006 0.0020515488 -0.0024559659 -211.97053 0 Loop time of 18.6326 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 = -211.96833098 -211.97052717 -211.97052717 Force two-norm initial, final = 0.56453 1.3096e-05 Force max component initial, final = 0.511139 7.70588e-06 Final line search alpha, max atom move = 1 7.70588e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 89.76 Neigh | 0.65448 | 0.65448 | 0.65448 | 0.0 | 3.51 Comm | 0.32201 | 0.32201 | 0.32201 | 0.0 | 1.73 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.10 Other | | 0.9127 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 242493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242493 -212.04335 -212.04335 -31.392195 69.682648 13.711062 -177.57029 -212.04335 0 242500 -212.04507 -212.04507 6.9803135 -2.9494108 8.0770079 15.813343 -212.04507 0 242600 -212.04595 -212.04595 -0.48024555 -1.2355021 0.65181541 -0.85704993 -212.04595 0 242700 -212.04597 -212.04597 0.05086275 -0.028723494 0.058149457 0.12316229 -212.04597 0 242800 -212.04597 -212.04597 0.060775402 0.18869014 -0.1150905 0.10872657 -212.04597 0 242900 -212.04597 -212.04597 -0.21306804 -0.44465057 -0.14226451 -0.05228903 -212.04597 0 243000 -212.04597 -212.04597 0.010484609 -0.00055318489 0.0073983857 0.024608628 -212.04597 0 243100 -212.04597 -212.04597 0.0033441546 0.0079465708 0.0081197662 -0.0060338732 -212.04597 0 243187 -212.04597 -212.04597 -5.7099472e-07 4.4246324e-05 1.4100633e-05 -6.005994e-05 -212.04597 0 Loop time of 21.9311 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.043350261 -212.045974773 -212.045974773 Force two-norm initial, final = 0.611201 8.90607e-07 Force max component initial, final = 0.55692 2.44695e-07 Final line search alpha, max atom move = 0.5 1.22347e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.843 | 19.843 | 19.843 | 0.0 | 90.48 Neigh | 0.75445 | 0.75445 | 0.75445 | 0.0 | 3.44 Comm | 0.31565 | 0.31565 | 0.31565 | 0.0 | 1.44 Output | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.09 Modify | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 0.01 Other | | 0.9955 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 243187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243187 -212.1222 -212.1222 -30.688813 68.26115 21.789111 -182.1167 -212.1222 0 243200 -212.12441 -212.12441 -4.5868015 8.8696371 -13.427211 -9.2028309 -212.12441 0 243300 -212.12506 -212.12506 -3.67627 -2.9539532 -2.8423496 -5.2325073 -212.12506 0 243400 -212.12508 -212.12508 0.034272237 -0.064153579 0.15360326 0.01336703 -212.12508 0 243500 -212.12508 -212.12508 -0.37625776 -0.60528106 -0.011801102 -0.51169114 -212.12508 0 243600 -212.12508 -212.12508 -0.0082680819 0.041880178 -0.012490999 -0.054193424 -212.12508 0 243700 -212.12508 -212.12508 -0.00055814622 -0.0041530265 -0.0011859732 0.003664561 -212.12508 0 243800 -212.12508 -212.12508 -0.0013594421 -0.005081272 0.0097494451 -0.0087464994 -212.12508 0 243900 -212.12508 -212.12508 -0.00012500079 -0.00052402753 -0.00065570034 0.00080472551 -212.12508 0 244000 -212.12508 -212.12508 -4.3282579e-06 -5.7364845e-06 -3.1695713e-06 -4.0787178e-06 -212.12508 0 244100 -212.12508 -212.12508 -1.1513989e-08 -2.2830741e-08 -1.2650898e-08 9.3967194e-10 -212.12508 0 244110 -212.12508 -212.12508 -1.0438647e-07 -3.8588844e-07 -6.149096e-08 1.3422e-07 -212.12508 0 Loop time of 28.9695 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 = -212.122201986 -212.125080712 -212.125080712 Force two-norm initial, final = 0.625665 1.2992e-09 Force max component initial, final = 0.57103 1.20932e-09 Final line search alpha, max atom move = 1 1.20932e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.395 | 26.395 | 26.395 | 0.0 | 91.11 Neigh | 0.75513 | 0.75513 | 0.75513 | 0.0 | 2.61 Comm | 0.64385 | 0.64385 | 0.64385 | 0.0 | 2.22 Output | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.07 Modify | 0.022783 | 0.022783 | 0.022783 | 0.0 | 0.08 Other | | 1.132 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 244110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244110 -212.20145 -212.20145 -31.625343 60.081074 26.950792 -181.9079 -212.20145 0 244200 -212.20417 -212.20417 9.9166399 5.8008166 15.794233 8.1548698 -212.20417 0 244300 -212.20433 -212.20433 -1.5771374 -2.9688511 -2.8242082 1.0616469 -212.20433 0 244400 -212.20435 -212.20435 0.10809523 0.51590428 -0.59678526 0.40516668 -212.20435 0 244500 -212.20435 -212.20435 0.0085127909 0.0051237044 0.018824919 0.0015897494 -212.20435 0 244600 -212.20435 -212.20435 0.0027077661 0.0043281191 0.0058204868 -0.0020253077 -212.20435 0 244700 -212.20435 -212.20435 0.0058260915 0.0025138526 0.030877443 -0.015913021 -212.20435 0 244800 -212.20435 -212.20435 0.00033267912 -0.0013627249 0.0029412021 -0.0005804398 -212.20435 0 244900 -212.20435 -212.20435 0.00025848094 0.00037577203 0.00011069189 0.00028897888 -212.20435 0 244919 -212.20435 -212.20435 -5.4699211e-05 -7.5764483e-05 -6.0170851e-05 -2.81623e-05 -212.20435 0 Loop time of 26.237 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 = -212.201453092 -212.204347754 -212.204347754 Force two-norm initial, final = 0.618583 3.19355e-07 Force max component initial, final = 0.570231 2.3738e-07 Final line search alpha, max atom move = 1 2.3738e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.216 | 23.216 | 23.216 | 0.0 | 88.49 Neigh | 1.4536 | 1.4536 | 1.4536 | 0.0 | 5.54 Comm | 0.56256 | 0.56256 | 0.56256 | 0.0 | 2.14 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.01 Other | | 1.002 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 244919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244919 -212.27713 -212.27713 -31.319389 45.738846 31.875989 -171.573 -212.27713 0 245000 -212.27971 -212.27971 3.2408693 -1.8378751 5.4931037 6.0673793 -212.27971 0 245100 -212.27978 -212.27978 0.87377992 0.21700594 2.1819165 0.22241732 -212.27978 0 245200 -212.27978 -212.27978 -0.10039626 -0.27204025 -0.1891712 0.16002268 -212.27978 0 245300 -212.27978 -212.27978 0.19661494 0.24049632 0.087343552 0.26200496 -212.27978 0 245400 -212.27978 -212.27978 0.0045441219 0.002312582 0.0047985875 0.0065211962 -212.27978 0 245500 -212.27978 -212.27978 -0.00074331581 -0.0008348734 -0.00067769986 -0.00071737418 -212.27978 0 245600 -212.27978 -212.27978 0.00060040751 0.00085403046 0.00048427152 0.00046292056 -212.27978 0 245700 -212.27978 -212.27978 8.1959486e-11 -6.8766042e-08 5.8883427e-07 -5.1982235e-07 -212.27978 0 245800 -212.27978 -212.27978 -2.2566684e-08 -7.8186931e-08 2.6683179e-09 7.8185596e-09 -212.27978 0 245828 -212.27978 -212.27978 -1.0598603e-08 -1.0248703e-08 -3.9512685e-10 -2.1151979e-08 -212.27978 0 Loop time of 28.8159 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.277134551 -212.27978355 -212.27978355 Force two-norm initial, final = 0.577127 7.39648e-11 Force max component initial, final = 0.537702 6.63061e-11 Final line search alpha, max atom move = 1 6.63061e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.989 | 25.989 | 25.989 | 0.0 | 90.19 Neigh | 1.2095 | 1.2095 | 1.2095 | 0.0 | 4.20 Comm | 0.471 | 0.471 | 0.471 | 0.0 | 1.63 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 0.01 Other | | 1.144 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 245828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245828 -212.34503 -212.34503 -28.974629 28.155538 40.109707 -155.18913 -212.34503 0 245900 -212.34709 -212.34709 -4.9928338 -6.8086087 1.6523609 -9.8222537 -212.34709 0 246000 -212.34717 -212.34717 0.16782151 0.14768983 -0.02320767 0.37898236 -212.34717 0 246100 -212.34717 -212.34717 0.22776012 0.40122135 0.14467751 0.13738151 -212.34717 0 246200 -212.34717 -212.34717 -0.016024982 -0.014100509 0.0078897297 -0.041864166 -212.34717 0 246300 -212.34717 -212.34717 -0.099015452 -0.11099195 -0.072434115 -0.11362029 -212.34717 0 246400 -212.34717 -212.34717 -0.0022605922 -0.015297695 -0.00039904554 0.0089149641 -212.34717 0 246500 -212.34717 -212.34717 -0.0012243013 -0.0070979802 -0.00036373591 0.0037888122 -212.34717 0 246600 -212.34717 -212.34717 -3.1729808e-06 1.5407214e-05 2.633772e-06 -2.7559929e-05 -212.34717 0 246688 -212.34717 -212.34717 -6.1838276e-09 1.349475e-08 8.0548885e-09 -4.0101121e-08 -212.34717 0 Loop time of 27.1484 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 = -212.34502923 -212.347173022 -212.347173022 Force two-norm initial, final = 0.520311 1.38721e-10 Force max component initial, final = 0.486242 1.25676e-10 Final line search alpha, max atom move = 1 1.25676e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.497 | 24.497 | 24.497 | 0.0 | 90.23 Neigh | 0.99907 | 0.99907 | 0.99907 | 0.0 | 3.68 Comm | 0.66833 | 0.66833 | 0.66833 | 0.0 | 2.46 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.01 Other | | 0.9814 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 246688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246688 -212.40098 -212.40098 -23.451209 8.9492698 48.862587 -128.16548 -212.40098 0 246700 -212.40204 -212.40204 -5.3420324 2.7481259 -1.6313404 -17.142883 -212.40204 0 246800 -212.40242 -212.40242 1.8737868 -2.5087787 3.9639498 4.1661893 -212.40242 0 246900 -212.40245 -212.40245 0.014682936 -0.12739484 0.25417629 -0.082732638 -212.40245 0 247000 -212.40245 -212.40245 0.010923349 0.090550211 -0.052704633 -0.0050755304 -212.40245 0 247100 -212.40245 -212.40245 -0.39551732 -0.52475853 -0.57483174 -0.086961682 -212.40245 0 247200 -212.40245 -212.40245 -0.0028626658 -0.0046403245 -0.011297928 0.0073502546 -212.40245 0 247300 -212.40245 -212.40245 1.0264853e-06 -1.0151072e-05 -6.1620035e-05 7.4850563e-05 -212.40245 0 247400 -212.40245 -212.40245 3.6980902e-06 3.6161863e-06 3.7692516e-06 3.7088327e-06 -212.40245 0 247465 -212.40245 -212.40245 -6.2904802e-08 -9.1280216e-08 -1.3621961e-07 3.8785417e-08 -212.40245 0 Loop time of 24.3874 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.400980968 -212.402451704 -212.402451704 Force two-norm initial, final = 0.438928 2.33022e-09 Force max component initial, final = 0.401492 4.40925e-10 Final line search alpha, max atom move = 0.5 2.20462e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 91.29 Neigh | 0.77855 | 0.77855 | 0.77855 | 0.0 | 3.19 Comm | 0.22794 | 0.22794 | 0.22794 | 0.0 | 0.93 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.042657 | 0.042657 | 0.042657 | 0.0 | 0.17 Other | | 1.074 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 247465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247465 -212.44172 -212.44172 -15.155241 -13.742715 56.961216 -88.684223 -212.44172 0 247500 -212.44243 -212.44243 0.83963024 2.2687596 -2.4075763 2.6577074 -212.44243 0 247600 -212.44248 -212.44248 0.73948224 -2.4678132 2.5481378 2.1381221 -212.44248 0 247700 -212.44249 -212.44249 -0.017223529 -0.040256979 -0.99630768 0.98489407 -212.44249 0 247800 -212.4425 -212.4425 0.11108401 0.26293057 -0.60411288 0.67443434 -212.4425 0 247900 -212.4425 -212.4425 -0.0058808861 0.016214343 -0.092232407 0.058375405 -212.4425 0 248000 -212.4425 -212.4425 -0.029375992 0.031781999 -0.070967776 -0.0489422 -212.4425 0 248100 -212.4425 -212.4425 0.066776223 0.06427792 0.14246043 -0.0064096851 -212.4425 0 248200 -212.4425 -212.4425 -0.001705488 -0.0015306339 -0.00136494 -0.0022208902 -212.4425 0 248300 -212.4425 -212.4425 -5.6494208e-05 -0.000211393 -0.00020954218 0.00025145256 -212.4425 0 248400 -212.4425 -212.4425 -1.3922235e-07 1.2701843e-07 -1.2558193e-06 7.1113382e-07 -212.4425 0 248500 -212.4425 -212.4425 -5.4236769e-09 7.7823081e-09 2.7334266e-09 -2.6786765e-08 -212.4425 0 248582 -212.4425 -212.4425 -4.4520562e-09 -2.090789e-09 -5.3439237e-09 -5.9214561e-09 -212.4425 0 Loop time of 34.6584 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.441715137 -212.442498904 -212.442498904 Force two-norm initial, final = 0.338647 5.64859e-11 Force max component initial, final = 0.27777 1.85498e-11 Final line search alpha, max atom move = 1 1.85498e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.222 | 32.222 | 32.222 | 0.0 | 92.97 Neigh | 0.58532 | 0.58532 | 0.58532 | 0.0 | 1.69 Comm | 0.47325 | 0.47325 | 0.47325 | 0.0 | 1.37 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0026536 | 0.0026536 | 0.0026536 | 0.0 | 0.01 Other | | 1.374 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248582 -212.46542 -212.46542 -6.9803259 -35.608687 61.549886 -46.882177 -212.46542 0 248600 -212.46566 -212.46566 15.974289 15.073707 22.696842 10.152319 -212.46566 0 248700 -212.4657 -212.4657 -0.092616648 -0.13799657 -0.18893976 0.049086386 -212.4657 0 248800 -212.4657 -212.4657 -0.23634687 -0.078565674 -0.41489664 -0.21557831 -212.4657 0 248900 -212.4657 -212.4657 0.042635247 -0.027852234 0.094473669 0.061284307 -212.4657 0 249000 -212.4657 -212.4657 0.00029149194 0.00027472272 0.00021303791 0.0003867152 -212.4657 0 249100 -212.4657 -212.4657 5.4971276e-05 5.3485134e-05 5.5075047e-05 5.6353646e-05 -212.4657 0 249200 -212.4657 -212.4657 -5.0102167e-08 -3.5883635e-06 4.3308349e-06 -8.9277791e-07 -212.4657 0 249232 -212.4657 -212.4657 5.7244537e-09 4.0610466e-09 2.1656377e-09 1.0946677e-08 -212.4657 0 Loop time of 20.0422 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.465419555 -212.465697924 -212.465697924 Force two-norm initial, final = 0.269199 4.68907e-10 Force max component initial, final = 0.192762 8.91446e-11 Final line search alpha, max atom move = 1 8.91446e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 93.21 Neigh | 0.24937 | 0.24937 | 0.24937 | 0.0 | 1.24 Comm | 0.31759 | 0.31759 | 0.31759 | 0.0 | 1.58 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.01 Other | | 0.7924 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 249232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249232 -212.47217 -212.47217 -5.4119421 -61.027436 62.22979 -17.438181 -212.47217 0 249300 -212.47225 -212.47225 0.029751785 0.071546228 0.018995636 -0.001286508 -212.47225 0 249400 -212.47225 -212.47225 0.084145392 -0.026951347 -0.010522375 0.2899099 -212.47225 0 249500 -212.47225 -212.47225 -0.024770909 -0.01634388 -0.016105888 -0.041862958 -212.47225 0 249600 -212.47225 -212.47225 0.026122702 0.07626585 -0.02911592 0.031218175 -212.47225 0 249700 -212.47225 -212.47225 0.0078216552 -0.0084885833 0.0056029017 0.026350647 -212.47225 0 249800 -212.47225 -212.47225 0.011107557 0.0054552893 0.0039007548 0.023966628 -212.47225 0 249900 -212.47225 -212.47225 0.013479492 0.0054579387 0.0061146655 0.028865873 -212.47225 0 250000 -212.47225 -212.47225 -0.0041454231 -0.0024337291 -0.0020611931 -0.007941347 -212.47225 0 250100 -212.47225 -212.47225 -0.0080267542 -0.0043754127 -0.0048634195 -0.01484143 -212.47225 0 250200 -212.47225 -212.47225 3.6399129e-05 -0.0031080132 0.0016262415 0.0015909691 -212.47225 0 250300 -212.47225 -212.47225 0.018463916 -0.057207758 0.05890185 0.053697657 -212.47225 0 250400 -212.47225 -212.47225 -0.043149363 -0.056932505 -0.032888681 -0.039626902 -212.47225 0 250500 -212.47225 -212.47225 0.023810507 0.027295719 0.067328598 -0.023192794 -212.47225 0 250600 -212.47225 -212.47225 0.014995367 0.0089288178 0.01546145 0.020595834 -212.47225 0 250700 -212.47225 -212.47225 -0.00073772954 -0.00041805478 0.0012536939 -0.0030488277 -212.47225 0 250800 -212.47225 -212.47225 0.0015834439 0.0011638724 0.0017214798 0.0018649794 -212.47225 0 250900 -212.47225 -212.47225 -0.00049203618 -0.0006074978 -0.0007887124 -7.989835e-05 -212.47225 0 251000 -212.47225 -212.47225 2.5408506e-06 0.00064873199 -0.0017392267 0.0010981173 -212.47225 0 251026 -212.47225 -212.47225 3.1030649e-06 3.1695343e-06 3.2486051e-06 2.8910552e-06 -212.47225 0 Loop time of 54.4009 on 1 procs for 1794 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 = -212.472169141 -212.47225399 -212.47225399 Force two-norm initial, final = 0.278643 1.05258e-07 Force max component initial, final = 0.194883 2.7096e-08 Final line search alpha, max atom move = 0.5 1.3548e-08 Iterations, force evaluations = 1794 3585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.976 | 50.976 | 50.976 | 0.0 | 93.71 Neigh | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.29 Comm | 0.84505 | 0.84505 | 0.84505 | 0.0 | 1.55 Output | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.00 Modify | 0.024282 | 0.024282 | 0.024282 | 0.0 | 0.04 Other | | 2.399 | | | 4.41 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: 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 = 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 : 251026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251026 -212.46417 -212.46417 3.8243478 -76.016427 67.192435 20.297035 -212.46417 0 251100 -212.46428 -212.46428 -0.71109511 0.38579978 -0.62743595 -1.8916492 -212.46428 0 251200 -212.46428 -212.46428 -0.16288308 -0.41268286 -0.15785216 0.081885774 -212.46428 0 251300 -212.46428 -212.46428 0.028697956 0.025073013 0.031780335 0.02924052 -212.46428 0 251400 -212.46428 -212.46428 -0.0060783288 -0.027374346 -0.031802087 0.040941447 -212.46428 0 251500 -212.46428 -212.46428 -2.2294838e-06 -7.2608508e-06 -1.0668e-06 1.6391995e-06 -212.46428 0 251600 -212.46428 -212.46428 1.267007e-07 -3.5719234e-08 -1.465913e-07 5.6241265e-07 -212.46428 0 251651 -212.46428 -212.46428 -1.3722488e-09 -1.9263944e-09 -7.9856697e-10 -1.3917851e-09 -212.46428 0 Loop time of 19.2726 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.464169216 -212.464282523 -212.464282523 Force two-norm initial, final = 0.324316 1.1821e-11 Force max component initial, final = 0.23805 6.03483e-12 Final line search alpha, max atom move = 1 6.03483e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.918 | 17.918 | 17.918 | 0.0 | 92.97 Neigh | 0.33982 | 0.33982 | 0.33982 | 0.0 | 1.76 Comm | 0.25784 | 0.25784 | 0.25784 | 0.0 | 1.34 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.01 Other | | 0.7549 | | | 3.92 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: 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 = 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 : 251651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251651 -212.44143 -212.44143 10.05839 -2.7182863 -19.755242 52.648699 -212.44143 0 251700 -212.44167 -212.44167 2.7581877 3.1753104 2.7502738 2.348979 -212.44167 0 251800 -212.44168 -212.44168 0.30684969 0.14868334 0.81711726 -0.045251514 -212.44168 0 251900 -212.44168 -212.44168 -0.4564151 -0.87625369 -0.28807923 -0.20491238 -212.44168 0 252000 -212.44168 -212.44168 -0.17878165 -0.1297625 -0.5683968 0.16181434 -212.44168 0 252100 -212.44168 -212.44168 0.00098405785 0.0064937923 0.0025272588 -0.0060688775 -212.44168 0 252134 -212.44168 -212.44168 0.0027832629 0.0039578181 0.0068003082 -0.0024083377 -212.44168 0 Loop time of 14.9715 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 = -212.44142692 -212.441680116 -212.441680116 Force two-norm initial, final = 0.17991 4.04391e-05 Force max component initial, final = 0.164876 2.12991e-05 Final line search alpha, max atom move = 1 2.12991e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 92.53 Neigh | 0.27651 | 0.27651 | 0.27651 | 0.0 | 1.85 Comm | 0.25665 | 0.25665 | 0.25665 | 0.0 | 1.71 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.01 Other | | 0.5837 | | | 3.90 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: 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 = 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 : 252134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252134 -212.41768 -212.41768 9.0623627 -87.681922 62.459451 52.409559 -212.41768 0 252200 -212.41802 -212.41802 -3.2066116 -3.5111056 -1.7141962 -4.3945331 -212.41802 0 252300 -212.41803 -212.41803 -0.055245467 -0.067163375 0.45397396 -0.55254698 -212.41803 0 252400 -212.41803 -212.41803 0.18842564 0.12619494 0.12229074 0.31679124 -212.41803 0 252500 -212.41803 -212.41803 -0.049206726 0.30990834 -0.17541327 -0.28211525 -212.41803 0 252600 -212.41803 -212.41803 -0.017966537 -0.005354399 -0.019485748 -0.029059464 -212.41803 0 252700 -212.41803 -212.41803 1.8774673e-05 1.5506783e-05 3.8184076e-05 2.6331598e-06 -212.41803 0 252760 -212.41803 -212.41803 1.4063799e-05 1.6882794e-06 2.0997763e-05 1.9505356e-05 -212.41803 0 Loop time of 19.481 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.417681146 -212.418026856 -212.418026856 Force two-norm initial, final = 0.376868 9.04689e-08 Force max component initial, final = 0.274604 6.57462e-08 Final line search alpha, max atom move = 1 6.57462e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 92.84 Neigh | 0.37801 | 0.37801 | 0.37801 | 0.0 | 1.94 Comm | 0.30606 | 0.30606 | 0.30606 | 0.0 | 1.57 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.01 Other | | 0.7091 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 252760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252760 -212.38737 -212.38737 13.051528 -92.163513 61.639096 69.679 -212.38737 0 252800 -212.38786 -212.38786 -0.13854577 1.0591578 -1.3402744 -0.13452072 -212.38786 0 252900 -212.38789 -212.38789 -0.14310466 -0.65257386 -0.061865491 0.28512537 -212.38789 0 253000 -212.38789 -212.38789 -0.0049145849 -0.00095018179 -0.0054346307 -0.0083589422 -212.38789 0 253100 -212.38789 -212.38789 0.0032574614 0.0038731246 0.0015656739 0.0043335857 -212.38789 0 253200 -212.38789 -212.38789 0.0023915267 0.0040199221 0.00025934698 0.0028953111 -212.38789 0 253300 -212.38789 -212.38789 0.0018766707 0.0029078645 0.00087182697 0.0018503207 -212.38789 0 253400 -212.38789 -212.38789 0.0041166838 -0.001295812 0.0028713331 0.01077453 -212.38789 0 253500 -212.38789 -212.38789 -6.6871359e-05 -0.00056954689 -0.0006107361 0.00097966891 -212.38789 0 253600 -212.38789 -212.38789 -5.6890622e-06 7.0515037e-06 1.1078813e-05 -3.5197503e-05 -212.38789 0 253700 -212.38789 -212.38789 -2.6661536e-08 -3.9101201e-07 -4.8569368e-07 7.9672108e-07 -212.38789 0 253800 -212.38789 -212.38789 4.9632978e-10 2.3204589e-10 3.5011651e-10 9.0682694e-10 -212.38789 0 253853 -212.38789 -212.38789 3.8557683e-10 9.0242327e-10 -5.6689482e-11 3.1099669e-10 -212.38789 0 Loop time of 33.5417 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.387371984 -212.387892371 -212.387892371 Force two-norm initial, final = 0.412959 4.77266e-12 Force max component initial, final = 0.288656 2.82774e-12 Final line search alpha, max atom move = 1 2.82774e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.184 | 31.184 | 31.184 | 0.0 | 92.97 Neigh | 0.38681 | 0.38681 | 0.38681 | 0.0 | 1.15 Comm | 0.56052 | 0.56052 | 0.56052 | 0.0 | 1.67 Output | 0.020874 | 0.020874 | 0.020874 | 0.0 | 0.06 Modify | 0.0023279 | 0.0023279 | 0.0023279 | 0.0 | 0.01 Other | | 1.387 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 253853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253853 -212.35479 -212.35479 11.731795 -90.808096 53.940146 72.063336 -212.35479 0 253900 -212.35533 -212.35533 -0.48444834 1.8652668 -1.4965089 -1.822103 -212.35533 0 254000 -212.35535 -212.35535 0.49802367 0.0027257564 1.3058534 0.18549185 -212.35535 0 254100 -212.35535 -212.35535 0.024690596 -0.095426347 0.06692713 0.10257101 -212.35535 0 254200 -212.35535 -212.35535 0.18534462 0.30494087 -0.089552652 0.34064565 -212.35535 0 254300 -212.35535 -212.35535 0.0013756058 0.037760991 -0.015749482 -0.017884691 -212.35535 0 254400 -212.35535 -212.35535 -0.0021128177 -0.0028728893 -0.0021077462 -0.0013578177 -212.35535 0 254500 -212.35535 -212.35535 0.00076180729 -0.00099515287 0.0018466781 0.0014338967 -212.35535 0 254600 -212.35535 -212.35535 -6.8914088e-06 7.331477e-06 -1.1356485e-05 -1.6649219e-05 -212.35535 0 254636 -212.35535 -212.35535 -6.7471866e-07 -1.0123226e-06 -3.0438661e-07 -7.0744677e-07 -212.35535 0 Loop time of 24.4175 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.354785941 -212.355352718 -212.355352718 Force two-norm initial, final = 0.403862 7.08207e-09 Force max component initial, final = 0.284435 3.1723e-09 Final line search alpha, max atom move = 0.5 1.58615e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.688 | 22.688 | 22.688 | 0.0 | 92.92 Neigh | 0.37828 | 0.37828 | 0.37828 | 0.0 | 1.55 Comm | 0.39159 | 0.39159 | 0.39159 | 0.0 | 1.60 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.09 Other | | 0.937 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 254636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254636 -212.3234 -212.3234 15.559235 -78.250524 46.910551 78.017677 -212.3234 0 254700 -212.32391 -212.32391 -0.74781175 -2.3088093 -1.6486836 1.7140577 -212.32391 0 254800 -212.32394 -212.32394 0.53641865 1.4369652 0.043435587 0.12885522 -212.32394 0 254900 -212.32394 -212.32394 -0.80570194 -2.2859068 -0.88375943 0.75256039 -212.32394 0 255000 -212.32394 -212.32394 0.034021393 -0.056877564 0.15068746 0.0082542857 -212.32394 0 255100 -212.32394 -212.32394 0.03012656 0.014577144 0.044838185 0.03096435 -212.32394 0 255200 -212.32394 -212.32394 0.026538429 0.056979802 -0.0021993069 0.024834791 -212.32394 0 255300 -212.32394 -212.32394 -0.0093066448 -0.018012273 -0.023854586 0.013946925 -212.32394 0 255395 -212.32394 -212.32394 4.9675309e-05 0.00020042055 0.00018807837 -0.000239473 -212.32394 0 Loop time of 23.701 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.323399359 -212.323942074 -212.323942074 Force two-norm initial, final = 0.379444 1.89797e-06 Force max component initial, final = 0.245122 7.50073e-07 Final line search alpha, max atom move = 1 7.50073e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.614 | 21.614 | 21.614 | 0.0 | 91.20 Neigh | 0.69371 | 0.69371 | 0.69371 | 0.0 | 2.93 Comm | 0.32206 | 0.32206 | 0.32206 | 0.0 | 1.36 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.01 Other | | 1.069 | | | 4.51 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: 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 = 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 : 255395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255395 -212.29623 -212.29623 9.0907038 -67.397697 34.763101 59.906707 -212.29623 0 255400 -212.29648 -212.29648 5.1974338 5.2911009 0.41672348 9.8844772 -212.29648 0 255500 -212.2966 -212.2966 1.1454765 2.8229482 -0.086677369 0.7001586 -212.2966 0 255600 -212.2966 -212.2966 0.17200808 -0.55320292 0.037147995 1.0320792 -212.2966 0 255700 -212.29661 -212.29661 0.024448421 0.046442208 0.23615305 -0.20924999 -212.29661 0 255800 -212.29661 -212.29661 0.04874402 0.062434046 0.076726931 0.0070710835 -212.29661 0 255900 -212.29661 -212.29661 -0.038151118 -0.038921557 -0.0092799894 -0.066251807 -212.29661 0 256000 -212.29661 -212.29661 0.0056799113 -0.0011622109 0.0015938976 0.016608047 -212.29661 0 256100 -212.29661 -212.29661 5.4136956e-06 0.00053802946 -0.00052686599 5.077618e-06 -212.29661 0 256168 -212.29661 -212.29661 2.8273021e-05 0.00016692066 -0.00012345057 4.1348964e-05 -212.29661 0 Loop time of 24.0163 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 = -212.296225564 -212.296605468 -212.296605468 Force two-norm initial, final = 0.305905 6.66033e-07 Force max component initial, final = 0.211148 5.23111e-07 Final line search alpha, max atom move = 1 5.23111e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.101 | 22.101 | 22.101 | 0.0 | 92.02 Neigh | 0.49541 | 0.49541 | 0.49541 | 0.0 | 2.06 Comm | 0.29291 | 0.29291 | 0.29291 | 0.0 | 1.22 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.01 Other | | 1.125 | | | 4.69 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: 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 = 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 : 256168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256168 -212.27531 -212.27531 7.9501969 -48.240862 24.212447 47.879006 -212.27531 0 256200 -212.27552 -212.27552 -2.8938374 -1.0999594 -2.9927433 -4.5888093 -212.27552 0 256300 -212.27553 -212.27553 -0.03625848 -0.89722815 0.88072728 -0.092274568 -212.27553 0 256400 -212.27554 -212.27554 -0.066397174 -0.15308635 0.015106509 -0.061211681 -212.27554 0 256500 -212.27554 -212.27554 -0.013124945 -0.0056695829 -0.024250882 -0.009454369 -212.27554 0 256600 -212.27554 -212.27554 0.029945282 0.044170136 0.0043269758 0.041338735 -212.27554 0 256700 -212.27554 -212.27554 0.0025973343 0.010166761 -0.0031921711 0.00081741312 -212.27554 0 256800 -212.27554 -212.27554 0.0058266131 0.0033095426 0.014375276 -0.00020497971 -212.27554 0 256900 -212.27554 -212.27554 -0.00028194964 0.024638614 -0.0053991132 -0.02008535 -212.27554 0 257000 -212.27554 -212.27554 1.1597225e-06 1.4264424e-05 -1.3066337e-05 2.2810803e-06 -212.27554 0 257073 -212.27554 -212.27554 -1.6692067e-07 -2.9058426e-06 -4.6695214e-06 7.074602e-06 -212.27554 0 Loop time of 27.7638 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.275309774 -212.275535263 -212.275535263 Force two-norm initial, final = 0.228591 2.84017e-08 Force max component initial, final = 0.151143 2.21639e-08 Final line search alpha, max atom move = 1 2.21639e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.949 | 25.949 | 25.949 | 0.0 | 93.46 Neigh | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.51 Comm | 0.34071 | 0.34071 | 0.34071 | 0.0 | 1.23 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0019693 | 0.0019693 | 0.0019693 | 0.0 | 0.01 Other | | 1.331 | | | 4.79 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: 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 = 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 : 257073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257073 -212.26222 -212.26222 6.0975351 -27.433685 13.942239 31.784051 -212.26222 0 257100 -212.26231 -212.26231 0.15388889 0.28970234 0.18816563 -0.016201283 -212.26231 0 257200 -212.26231 -212.26231 -0.29042289 -0.0024980141 -0.070917479 -0.79785318 -212.26231 0 257300 -212.26232 -212.26232 -0.030735625 0.041744136 -0.15694306 0.022992051 -212.26232 0 257400 -212.26232 -212.26232 -0.015866472 -0.13110358 0.024249694 0.059254472 -212.26232 0 257500 -212.26232 -212.26232 -0.00071700174 -0.0057599041 0.027678483 -0.024069585 -212.26232 0 257600 -212.26232 -212.26232 -0.00057008988 -0.00046266787 -0.00020753413 -0.0010400676 -212.26232 0 257700 -212.26232 -212.26232 -0.0013914669 -0.0017569363 -0.0033629135 0.00094544912 -212.26232 0 257772 -212.26232 -212.26232 1.5936362e-05 -3.6628448e-06 9.9520413e-05 -4.8048484e-05 -212.26232 0 Loop time of 21.3506 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 = -212.262223332 -212.262315324 -212.262315324 Force two-norm initial, final = 0.140292 4.29847e-07 Force max component initial, final = 0.0995884 3.11821e-07 Final line search alpha, max atom move = 1 3.11821e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.839 | 19.839 | 19.839 | 0.0 | 92.92 Neigh | 0.28899 | 0.28899 | 0.28899 | 0.0 | 1.35 Comm | 0.29938 | 0.29938 | 0.29938 | 0.0 | 1.40 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.01 Other | | 0.9213 | | | 4.32 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: 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 = 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 : 257772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257772 -212.2579 -212.2579 2.6295446 -6.4799942 3.3488519 11.019776 -212.2579 0 257800 -212.25791 -212.25791 0.588532 0.035800499 0.97089244 0.75890305 -212.25791 0 257900 -212.25791 -212.25791 -0.12991617 -0.35863088 -0.16176951 0.13065188 -212.25791 0 258000 -212.25791 -212.25791 -0.12001852 0.016654266 -0.073094439 -0.30361539 -212.25791 0 258100 -212.25791 -212.25791 -0.011205955 -0.0079314804 -0.00029331194 -0.025393072 -212.25791 0 258200 -212.25791 -212.25791 -3.2902748e-05 -0.00048829057 0.00093653825 -0.00054695593 -212.25791 0 258300 -212.25791 -212.25791 1.919625e-07 1.5851377e-07 -4.5085755e-07 8.6823127e-07 -212.25791 0 258400 -212.25791 -212.25791 2.2308586e-07 2.9727464e-07 3.3487315e-07 3.7109789e-08 -212.25791 0 258500 -212.25791 -212.25791 2.3546245e-09 2.0210044e-09 -6.4377803e-11 5.107247e-09 -212.25791 0 258529 -212.25791 -212.25791 4.1913063e-10 4.6622593e-10 4.5830661e-10 3.3285935e-10 -212.25791 0 Loop time of 22.9062 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.257900069 -212.257913394 -212.257913394 Force two-norm initial, final = 0.0422409 3.58507e-12 Force max component initial, final = 0.0345295 1.46093e-12 Final line search alpha, max atom move = 1 1.46093e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.509 | 21.509 | 21.509 | 0.0 | 93.90 Neigh | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.01 Comm | 0.32622 | 0.32622 | 0.32622 | 0.0 | 1.42 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.10 Other | | 1.046 | | | 4.56 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: 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 = 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 : 258529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258529 -212.26261 -212.26261 -4.0510446 7.0822419 -6.7914264 -12.443949 -212.26261 0 258600 -212.26262 -212.26262 0.21063541 0.40836811 0.15748772 0.066050402 -212.26262 0 258700 -212.26262 -212.26262 0.075799346 -0.013212802 0.1648118 0.07579904 -212.26262 0 258800 -212.26262 -212.26262 0.040694666 0.11016152 0.0093267809 0.002595695 -212.26262 0 258900 -212.26262 -212.26262 0.10273328 0.11865531 0.077495279 0.11204926 -212.26262 0 259000 -212.26262 -212.26262 -0.0049698053 0.003151504 -0.014229036 -0.0038318835 -212.26262 0 259080 -212.26262 -212.26262 0.011803391 0.013936598 0.017144893 0.0043286826 -212.26262 0 Loop time of 16.7961 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.262607433 -212.262622753 -212.262622753 Force two-norm initial, final = 0.0503718 7.35429e-05 Force max component initial, final = 0.0389927 5.37227e-05 Final line search alpha, max atom move = 1 5.37227e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.767 | 15.767 | 15.767 | 0.0 | 93.87 Neigh | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.76 Comm | 0.25872 | 0.25872 | 0.25872 | 0.0 | 1.54 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.01 Other | | 0.6404 | | | 3.81 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: 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 = 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 : 259080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259080 -212.27607 -212.27607 -7.8498643 26.508562 -17.173868 -32.884287 -212.27607 0 259100 -212.27615 -212.27615 0.73348948 3.1349202 -1.4005984 0.46614662 -212.27615 0 259200 -212.27616 -212.27616 -0.03305988 0.54297068 -0.65085037 0.0087000521 -212.27616 0 259300 -212.27616 -212.27616 -0.043865374 -0.14665136 0.076725785 -0.061670551 -212.27616 0 259400 -212.27616 -212.27616 0.029084891 0.05103589 -0.036913116 0.0731319 -212.27616 0 259500 -212.27616 -212.27616 -0.0014533375 -0.0019973497 -0.0011192798 -0.0012433829 -212.27616 0 259571 -212.27616 -212.27616 0.00016336973 0.0003621679 0.00021993127 -9.1989978e-05 -212.27616 0 Loop time of 15.2731 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.276067838 -212.276163212 -212.276163212 Force two-norm initial, final = 0.144483 2.01603e-06 Force max component initial, final = 0.103039 1.13464e-06 Final line search alpha, max atom move = 1 1.13464e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.223 | 14.223 | 14.223 | 0.0 | 93.12 Neigh | 0.20531 | 0.20531 | 0.20531 | 0.0 | 1.34 Comm | 0.21937 | 0.21937 | 0.21937 | 0.0 | 1.44 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.14 Other | | 0.6038 | | | 3.95 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: 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 = 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 : 259571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259571 -212.29741 -212.29741 -8.9236262 45.409695 -26.184868 -45.995705 -212.29741 0 259600 -212.29761 -212.29761 0.40928835 -2.2073086 3.6839764 -0.2488028 -212.29761 0 259700 -212.29763 -212.29763 0.084260165 -0.23913778 0.18827659 0.30364169 -212.29763 0 259800 -212.29763 -212.29763 0.25986403 0.090895145 0.013502795 0.67519414 -212.29763 0 259900 -212.29763 -212.29763 0.09231029 -0.0079732404 0.048315035 0.23658908 -212.29763 0 260000 -212.29763 -212.29763 -0.0026714676 0.00027874839 0.010788039 -0.019081191 -212.29763 0 260100 -212.29763 -212.29763 -1.8642764e-06 -1.2080564e-05 -1.1745091e-05 1.8232825e-05 -212.29763 0 260200 -212.29763 -212.29763 -5.4595378e-07 -5.9136266e-07 -5.2153818e-07 -5.2496049e-07 -212.29763 0 260251 -212.29763 -212.29763 8.6243735e-08 1.3644678e-07 3.0620254e-08 9.1664169e-08 -212.29763 0 Loop time of 20.8208 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.297406088 -212.297628559 -212.297628559 Force two-norm initial, final = 0.221016 7.11247e-10 Force max component initial, final = 0.144114 4.27416e-10 Final line search alpha, max atom move = 1 4.27416e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 93.47 Neigh | 0.23116 | 0.23116 | 0.23116 | 0.0 | 1.11 Comm | 0.24644 | 0.24644 | 0.24644 | 0.0 | 1.18 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.11 Other | | 0.8591 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260251 -212.325 -212.325 -13.094519 63.564909 -35.454635 -67.393831 -212.325 0 260300 -212.32537 -212.32537 0.99873017 0.78643347 3.8210674 -1.6113104 -212.32537 0 260400 -212.32539 -212.32539 0.055838659 -0.90724463 0.48804325 0.58671736 -212.32539 0 260500 -212.3254 -212.3254 0.076981024 0.15703552 0.02574235 0.0481652 -212.3254 0 260600 -212.3254 -212.3254 0.001453508 -0.013208129 0.010420178 0.007148475 -212.3254 0 260700 -212.3254 -212.3254 0.0018999599 0.0021122039 0.0017302893 0.0018573864 -212.3254 0 260800 -212.3254 -212.3254 2.4306967e-05 6.5094267e-06 4.316859e-05 2.3242885e-05 -212.3254 0 260900 -212.3254 -212.3254 4.8295177e-07 4.7731844e-07 4.5996335e-07 5.1157352e-07 -212.3254 0 261000 -212.3254 -212.3254 5.6455104e-07 3.5915405e-07 9.18949e-07 4.1555007e-07 -212.3254 0 261010 -212.3254 -212.3254 -1.837187e-07 -1.2208111e-07 -3.2722047e-07 -1.0185453e-07 -212.3254 0 Loop time of 23.858 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.324996895 -212.325395962 -212.325395962 Force two-norm initial, final = 0.313727 1.14587e-09 Force max component initial, final = 0.211145 1.02525e-09 Final line search alpha, max atom move = 1 1.02525e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 91.09 Neigh | 0.77032 | 0.77032 | 0.77032 | 0.0 | 3.23 Comm | 0.32018 | 0.32018 | 0.32018 | 0.0 | 1.34 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.01 Other | | 1.032 | | | 4.33 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: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 261010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261010 -212.35664 -212.35664 -15.090539 74.78423 -44.856376 -75.19947 -212.35664 0 261100 -212.35715 -212.35715 2.0887479 1.971695 2.2165061 2.0780426 -212.35715 0 261200 -212.35717 -212.35717 -0.24402972 -0.24203897 -0.14687952 -0.34317068 -212.35717 0 261300 -212.35718 -212.35718 0.020209446 -0.038841998 0.12380519 -0.024334851 -212.35718 0 261400 -212.35718 -212.35718 -1.6241248e-05 0.00030235614 0.00023930596 -0.00059038584 -212.35718 0 261500 -212.35718 -212.35718 -2.4737124e-07 2.1436413e-06 1.6836271e-06 -4.5693821e-06 -212.35718 0 261570 -212.35718 -212.35718 -8.8964108e-08 -7.8466582e-08 -1.2779509e-07 -6.0630651e-08 -212.35718 0 Loop time of 17.6361 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.356644535 -212.357175049 -212.357175049 Force two-norm initial, final = 0.364079 5.09871e-10 Force max component initial, final = 0.23558 4.00384e-10 Final line search alpha, max atom move = 1 4.00384e-10 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.05 | 16.05 | 16.05 | 0.0 | 91.01 Neigh | 0.67302 | 0.67302 | 0.67302 | 0.0 | 3.82 Comm | 0.2627 | 0.2627 | 0.2627 | 0.0 | 1.49 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.01 Other | | 0.6491 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 261570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261570 -212.38944 -212.38944 -14.295024 82.438512 -52.260075 -73.063508 -212.38944 0 261600 -212.38995 -212.38995 0.75228268 -0.37157782 -0.017372355 2.6457982 -212.38995 0 261700 -212.39 -212.39 0.86426444 0.96454149 1.1009716 0.52728018 -212.39 0 261800 -212.39 -212.39 -0.012709832 -0.040422972 -0.0081307248 0.0104242 -212.39 0 261900 -212.39 -212.39 0.022752458 0.0087681708 0.021789967 0.037699237 -212.39 0 262000 -212.39 -212.39 2.7737185e-05 -6.7029374e-05 0.0001195045 3.0736435e-05 -212.39 0 262100 -212.39 -212.39 -1.8241553e-08 -1.3984599e-07 -2.0030105e-07 2.8542238e-07 -212.39 0 262200 -212.39 -212.39 -3.4855917e-10 -1.5008008e-10 -4.2819964e-10 -4.6739778e-10 -212.39 0 262233 -212.39 -212.39 -4.6220905e-10 -3.0300009e-10 -1.3770416e-10 -9.4592288e-10 -212.39 0 Loop time of 20.5061 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.389436342 -212.389996244 -212.389996244 Force two-norm initial, final = 0.385249 4.47597e-12 Force max component initial, final = 0.258231 2.96336e-12 Final line search alpha, max atom move = 1 2.96336e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.163 | 19.163 | 19.163 | 0.0 | 93.45 Neigh | 0.3764 | 0.3764 | 0.3764 | 0.0 | 1.84 Comm | 0.23898 | 0.23898 | 0.23898 | 0.0 | 1.17 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.01 Other | | 0.726 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262233 -212.41969 -212.41969 -11.919318 88.15362 -57.149479 -66.762095 -212.41969 0 262300 -212.42017 -212.42017 -1.4344672 -1.0242578 -0.52772944 -2.7514145 -212.42017 0 262400 -212.42018 -212.42018 0.35327684 0.31789874 0.70019803 0.041733734 -212.42018 0 262500 -212.42018 -212.42018 -0.068717667 -0.25641653 0.11634978 -0.066086252 -212.42018 0 262600 -212.42018 -212.42018 0.11705101 0.11152675 -0.038136436 0.27776272 -212.42018 0 262700 -212.42018 -212.42018 -0.017648709 -0.0062923152 -0.035467981 -0.011185832 -212.42018 0 262800 -212.42018 -212.42018 0.0003360746 0.00038639396 0.0002386219 0.00038320794 -212.42018 0 262900 -212.42018 -212.42018 -4.1930646e-06 2.8733772e-06 -4.9449815e-06 -1.050759e-05 -212.42018 0 263000 -212.42018 -212.42018 1.453135e-07 1.4244306e-07 1.4694454e-07 1.4655289e-07 -212.42018 0 263071 -212.42018 -212.42018 -2.4336487e-08 -5.2095485e-08 3.4692712e-08 -5.5606688e-08 -212.42018 0 Loop time of 25.9657 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 = -212.419687955 -212.420184294 -212.420184294 Force two-norm initial, final = 0.392627 2.63648e-10 Force max component initial, final = 0.276106 1.74186e-10 Final line search alpha, max atom move = 1 1.74186e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.198 | 24.198 | 24.198 | 0.0 | 93.19 Neigh | 0.37644 | 0.37644 | 0.37644 | 0.0 | 1.45 Comm | 0.42718 | 0.42718 | 0.42718 | 0.0 | 1.65 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.9616 | | | 3.70 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: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 263071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263071 -212.44332 -212.44332 -9.0019782 85.843918 -60.849302 -52.000551 -212.44332 0 263100 -212.44363 -212.44363 -8.9607564 -5.9781265 -10.825254 -10.078888 -212.44363 0 263200 -212.44366 -212.44366 -0.019930437 0.92167521 -0.27902621 -0.70244031 -212.44366 0 263300 -212.44366 -212.44366 0.0059886933 0.030408659 0.035104369 -0.047546947 -212.44366 0 263400 -212.44366 -212.44366 -0.00081786971 -0.00041856581 -0.0024590076 0.00042396423 -212.44366 0 263438 -212.44366 -212.44366 0.0011899495 0.017134769 -0.0066555908 -0.0069093299 -212.44366 0 Loop time of 11.9319 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.443321793 -212.443661632 -212.443661632 Force two-norm initial, final = 0.369405 6.31734e-05 Force max component initial, final = 0.268851 5.36401e-05 Final line search alpha, max atom move = 1 5.36401e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 88.44 Neigh | 0.84417 | 0.84417 | 0.84417 | 0.0 | 7.07 Comm | 0.097445 | 0.097445 | 0.097445 | 0.0 | 0.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.021112 | 0.021112 | 0.021112 | 0.0 | 0.18 Other | | 0.4165 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263438 -212.4563 -212.4563 -4.8809198 77.197767 -62.42425 -29.416277 -212.4563 0 263500 -212.45646 -212.45646 -0.059422257 -0.21182417 -0.10521595 0.13877335 -212.45646 0 263600 -212.45646 -212.45646 0.26280204 -0.13456503 0.50185234 0.42111881 -212.45646 0 263700 -212.45646 -212.45646 -0.035289222 -0.057790309 -0.025298183 -0.022779173 -212.45646 0 263800 -212.45646 -212.45646 0.0017268655 0.0033765848 0.0017710593 3.2952308e-05 -212.45646 0 263900 -212.45646 -212.45646 0.0090073637 0.015714653 0.0039183212 0.0073891174 -212.45646 0 263979 -212.45646 -212.45646 -0.0069654219 -0.0066234977 -0.0092565814 -0.0050161866 -212.45646 0 Loop time of 16.6457 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.4563028 -212.456458716 -212.456458716 Force two-norm initial, final = 0.324933 3.97892e-05 Force max component initial, final = 0.241759 2.89961e-05 Final line search alpha, max atom move = 1 2.89961e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.716 | 15.716 | 15.716 | 0.0 | 94.41 Neigh | 0.072343 | 0.072343 | 0.072343 | 0.0 | 0.43 Comm | 0.25909 | 0.25909 | 0.25909 | 0.0 | 1.56 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.01 Other | | 0.5971 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 263979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263979 -212.45503 -212.45503 0.31163418 60.834327 -62.024223 2.1247986 -212.45503 0 264000 -212.4551 -212.4551 0.15398891 0.40554146 0.33314992 -0.27672464 -212.4551 0 264100 -212.4551 -212.4551 0.26907147 0.062546059 -0.075760449 0.8204288 -212.4551 0 264200 -212.4551 -212.4551 0.095764288 0.046322697 0.036020976 0.20494919 -212.4551 0 264300 -212.4551 -212.4551 0.041966494 0.056290764 0.043901795 0.025706923 -212.4551 0 264400 -212.4551 -212.4551 0.0080114731 0.010046395 0.0062664525 0.0077215722 -212.4551 0 264500 -212.4551 -212.4551 0.00044311181 -0.0019733127 -0.0098021748 0.013104823 -212.4551 0 264600 -212.4551 -212.4551 3.401093e-06 4.5794085e-06 3.6776837e-06 1.9461867e-06 -212.4551 0 264700 -212.4551 -212.4551 4.0456046e-06 4.0024993e-06 4.1890078e-06 3.9453067e-06 -212.4551 0 264767 -212.4551 -212.4551 2.4767121e-09 3.5789153e-09 -1.0284907e-09 4.8797118e-09 -212.4551 0 Loop time of 23.8934 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 = -212.45503496 -212.455098394 -212.455098394 Force two-norm initial, final = 0.272241 6.14541e-11 Force max component initial, final = 0.194233 1.52811e-11 Final line search alpha, max atom move = 1 1.52811e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.574 | 22.574 | 22.574 | 0.0 | 94.48 Neigh | 0.011501 | 0.011501 | 0.011501 | 0.0 | 0.05 Comm | 0.21899 | 0.21899 | 0.21899 | 0.0 | 0.92 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 1.087 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 264767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264767 -212.43715 -212.43715 8.0705755 42.996363 -57.419407 38.63477 -212.43715 0 264800 -212.43732 -212.43732 0.75586061 -1.0112154 2.6882109 0.59058629 -212.43732 0 264900 -212.43734 -212.43734 -0.24182856 -0.52145993 0.90221297 -1.1062387 -212.43734 0 265000 -212.43734 -212.43734 0.33741067 0.66469341 0.28568992 0.061848691 -212.43734 0 265100 -212.43734 -212.43734 0.097751527 0.16084117 -0.10578611 0.23819952 -212.43734 0 265200 -212.43734 -212.43734 -0.011954149 0.013562058 -0.086217493 0.03679299 -212.43734 0 265300 -212.43734 -212.43734 -0.00036910174 0.00042264226 -0.0024765391 0.00094659165 -212.43734 0 265375 -212.43734 -212.43734 -0.00015141307 0.00011183528 -0.00082298458 0.00025691009 -212.43734 0 Loop time of 18.891 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 = -212.437154563 -212.437344226 -212.437344226 Force two-norm initial, final = 0.256774 2.73825e-06 Force max component initial, final = 0.179813 2.57799e-06 Final line search alpha, max atom move = 1 2.57799e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 91.39 Neigh | 0.63746 | 0.63746 | 0.63746 | 0.0 | 3.37 Comm | 0.23504 | 0.23504 | 0.23504 | 0.0 | 1.24 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.11 Other | | 0.7329 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 64 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 : 265375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265375 -212.40199 -212.40199 16.252153 18.329837 -52.334747 82.761368 -212.40199 0 265400 -212.40252 -212.40252 0.95804954 3.336147 0.66615511 -1.1281535 -212.40252 0 265500 -212.40259 -212.40259 -3.0858081 -7.6453399 -3.0128089 1.4007244 -212.40259 0 265600 -212.4026 -212.4026 0.79988024 1.8175933 1.741222 -1.1591745 -212.4026 0 265700 -212.4026 -212.4026 0.16274842 0.34378395 0.0071271738 0.13733413 -212.4026 0 265800 -212.4026 -212.4026 0.017741522 0.069850285 -0.015056374 -0.0015693467 -212.4026 0 265900 -212.4026 -212.4026 -1.594502e-05 -0.00050486854 -0.00055912265 0.0010161561 -212.4026 0 265913 -212.4026 -212.4026 -0.0017740373 -0.0056674284 0.0039647661 -0.0036194496 -212.4026 0 Loop time of 17.4428 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 = -212.401989814 -212.402604496 -212.402604496 Force two-norm initial, final = 0.316926 2.52839e-05 Force max component initial, final = 0.259186 1.77496e-05 Final line search alpha, max atom move = 1 1.77496e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.229 | 15.229 | 15.229 | 0.0 | 87.31 Neigh | 1.0313 | 1.0313 | 1.0313 | 0.0 | 5.91 Comm | 0.33053 | 0.33053 | 0.33053 | 0.0 | 1.89 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.01 Other | | 0.8505 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 124 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 : 265913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265913 -212.35102 -212.35102 22.001373 -7.4357356 -45.658057 119.09791 -212.35102 0 266000 -212.35227 -212.35227 -0.42146395 -0.47113487 -0.41044199 -0.38281498 -212.35227 0 266100 -212.35228 -212.35228 -0.34689954 -0.15197943 -1.2785706 0.38985139 -212.35228 0 266200 -212.35228 -212.35228 0.024163248 0.022252984 0.036160724 0.014076037 -212.35228 0 266300 -212.35228 -212.35228 -0.0011255231 -0.003501907 0.0018149848 -0.0016896471 -212.35228 0 266400 -212.35228 -212.35228 0.00017460114 -0.00018547701 0.00065562535 5.3655059e-05 -212.35228 0 266500 -212.35228 -212.35228 3.1465422e-08 -1.00535e-07 9.5126398e-08 9.9804873e-08 -212.35228 0 266600 -212.35228 -212.35228 3.5709568e-10 -3.5737209e-09 6.9221808e-09 -2.2771729e-09 -212.35228 0 266700 -212.35228 -212.35228 -4.2143293e-09 -2.667762e-09 -5.296928e-09 -4.6782979e-09 -212.35228 0 266770 -212.35228 -212.35228 9.4231072e-11 1.5068394e-10 -5.1912118e-10 6.5113046e-10 -212.35228 0 Loop time of 26.6284 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.351021463 -212.352283932 -212.352283932 Force two-norm initial, final = 0.408332 2.97518e-12 Force max component initial, final = 0.37302 2.03897e-12 Final line search alpha, max atom move = 1 2.03897e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.446 | 24.446 | 24.446 | 0.0 | 91.80 Neigh | 0.69213 | 0.69213 | 0.69213 | 0.0 | 2.60 Comm | 0.31161 | 0.31161 | 0.31161 | 0.0 | 1.17 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.058919 | 0.058919 | 0.058919 | 0.0 | 0.22 Other | | 1.12 | | | 4.21 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: 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 = 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 : 266770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266770 -212.28726 -212.28726 26.332167 -30.781457 -38.032097 147.81005 -212.28726 0 266800 -212.28901 -212.28901 3.9479623 9.1570503 -1.146764 3.8336004 -212.28901 0 266900 -212.28919 -212.28919 0.28583698 -0.044417665 0.38653965 0.51538895 -212.28919 0 267000 -212.28919 -212.28919 -0.23304193 0.21092572 -0.3439844 -0.56606711 -212.28919 0 267100 -212.28919 -212.28919 -0.093147028 -0.095985933 -0.17923547 -0.0042196784 -212.28919 0 267200 -212.28919 -212.28919 0.015358492 0.03803054 -0.023926547 0.031971484 -212.28919 0 267300 -212.28919 -212.28919 0.0075467433 -0.0039514286 -0.0089146034 0.035506262 -212.28919 0 267400 -212.28919 -212.28919 0.017737432 0.021796593 0.011554286 0.019861416 -212.28919 0 267500 -212.28919 -212.28919 0.011294894 0.030078218 0.043000493 -0.039194028 -212.28919 0 267600 -212.28919 -212.28919 0.00076288559 0.00073597709 0.00072315665 0.00082952304 -212.28919 0 267700 -212.28919 -212.28919 0.00060482695 0.00052681521 0.0014320157 -0.00014435005 -212.28919 0 267800 -212.28919 -212.28919 0.00017066724 0.00016774531 0.00014107088 0.00020318554 -212.28919 0 267900 -212.28919 -212.28919 -1.7078494e-06 -1.0739882e-05 -7.7109728e-06 1.3327306e-05 -212.28919 0 268000 -212.28919 -212.28919 -1.3472318e-07 8.4021846e-08 6.7543866e-08 -5.5573524e-07 -212.28919 0 268100 -212.28919 -212.28919 -1.3052169e-09 5.6904508e-09 -1.4757009e-09 -8.1304007e-09 -212.28919 0 268130 -212.28919 -212.28919 -3.6934525e-10 -3.53756e-11 1.1026295e-09 -2.1752897e-09 -212.28919 0 Loop time of 41.977 on 1 procs for 1360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.287257145 -212.289189214 -212.289189214 Force two-norm initial, final = 0.498362 1.39493e-11 Force max component initial, final = 0.463016 6.8126e-12 Final line search alpha, max atom move = 1 6.8126e-12 Iterations, force evaluations = 1360 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.196 | 39.196 | 39.196 | 0.0 | 93.37 Neigh | 0.54147 | 0.54147 | 0.54147 | 0.0 | 1.29 Comm | 0.59039 | 0.59039 | 0.59039 | 0.0 | 1.41 Output | 0.020992 | 0.020992 | 0.020992 | 0.0 | 0.05 Modify | 0.023351 | 0.023351 | 0.023351 | 0.0 | 0.06 Other | | 1.605 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 268130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268130 -212.21486 -212.21486 32.793115 -48.247965 -29.395912 176.02322 -212.21486 0 268200 -212.21735 -212.21735 -1.0413158 5.7519802 -0.82057925 -8.0553484 -212.21735 0 268300 -212.2174 -212.2174 -0.33598477 -0.43215637 0.27674385 -0.85254179 -212.2174 0 268400 -212.21741 -212.21741 0.19945629 0.3479717 -0.35648221 0.60687936 -212.21741 0 268500 -212.21741 -212.21741 0.35372203 0.79163068 -0.10906765 0.37860305 -212.21741 0 268600 -212.21741 -212.21741 -0.00624387 0.013806778 -0.1103192 0.077780813 -212.21741 0 268700 -212.21741 -212.21741 -0.00099261031 0.00027177339 6.168068e-06 -0.0032557724 -212.21741 0 268800 -212.21741 -212.21741 0.00087718842 -0.00022683228 0.0010679224 0.0017904752 -212.21741 0 268900 -212.21741 -212.21741 -8.4186381e-07 -9.7205579e-07 -7.0403549e-07 -8.4950015e-07 -212.21741 0 269000 -212.21741 -212.21741 1.3836878e-09 -4.9970231e-09 1.3745662e-09 7.7735205e-09 -212.21741 0 269100 -212.21741 -212.21741 -5.7604633e-10 -3.6300177e-09 4.9696524e-10 1.4049135e-09 -212.21741 0 269184 -212.21741 -212.21741 1.9417364e-10 7.8020136e-10 -6.2863362e-10 4.3095319e-10 -212.21741 0 Loop time of 32.7465 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.214856008 -212.217413463 -212.217413463 Force two-norm initial, final = 0.5911 4.68134e-12 Force max component initial, final = 0.551495 2.44554e-12 Final line search alpha, max atom move = 1 2.44554e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.165 | 30.165 | 30.165 | 0.0 | 92.12 Neigh | 0.82562 | 0.82562 | 0.82562 | 0.0 | 2.52 Comm | 0.43916 | 0.43916 | 0.43916 | 0.0 | 1.34 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.07 Other | | 1.294 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 269184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269184 -212.13826 -212.13826 34.727411 -60.580178 -23.505723 188.26813 -212.13826 0 269200 -212.1407 -212.1407 -5.9259265 -5.9741225 -2.2116793 -9.5919777 -212.1407 0 269300 -212.1411 -212.1411 -3.4680778 4.5679959 -4.7902906 -10.181939 -212.1411 0 269400 -212.14112 -212.14112 0.3356931 0.42884025 0.29901658 0.27922246 -212.14112 0 269500 -212.14112 -212.14112 0.073015996 0.12292101 0.086367308 0.0097596733 -212.14112 0 269600 -212.14112 -212.14112 -0.063679203 0.10564655 -0.14541494 -0.15126922 -212.14112 0 269700 -212.14113 -212.14113 -0.042852285 0.042924011 -0.03307063 -0.13841024 -212.14113 0 269800 -212.14113 -212.14113 -0.0013374749 -0.073839327 -0.05559074 0.12541764 -212.14113 0 269900 -212.14113 -212.14113 -0.011129458 -0.13450536 0.10064976 0.00046722512 -212.14113 0 270000 -212.14113 -212.14113 0.012505164 0.035795471 -0.0017111688 0.0034311912 -212.14113 0 270015 -212.14113 -212.14113 -0.010661295 -0.012748843 -0.012207888 -0.0070271543 -212.14113 0 Loop time of 26.0226 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.138260764 -212.141125182 -212.141125182 Force two-norm initial, final = 0.636782 6.26861e-05 Force max component initial, final = 0.589994 3.99724e-05 Final line search alpha, max atom move = 1 3.99724e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.828 | 23.828 | 23.828 | 0.0 | 91.56 Neigh | 0.80769 | 0.80769 | 0.80769 | 0.0 | 3.10 Comm | 0.4144 | 0.4144 | 0.4144 | 0.0 | 1.59 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.018043 | 0.018043 | 0.018043 | 0.0 | 0.07 Other | | 0.9546 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 270015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270015 -212.06141 -212.06141 34.535649 -71.829679 -15.233609 190.67024 -212.06141 0 270100 -212.06424 -212.06424 -1.2019356 1.1642174 -4.2106916 -0.55933256 -212.06424 0 270200 -212.06428 -212.06428 0.82700851 -0.83801747 2.2652923 1.0537507 -212.06428 0 270300 -212.06428 -212.06428 0.16942627 0.2393729 -0.11937547 0.38828139 -212.06428 0 270400 -212.06428 -212.06428 -0.00014105752 -0.00024184926 -0.0010417429 0.00086041957 -212.06428 0 270500 -212.06428 -212.06428 -1.5362822e-05 -8.881424e-05 4.2820896e-05 -9.5122388e-08 -212.06428 0 270600 -212.06428 -212.06428 -9.7814347e-08 -7.7308519e-08 -1.473706e-07 -6.8763926e-08 -212.06428 0 270700 -212.06428 -212.06428 2.4013782e-09 1.1642027e-09 3.0784285e-09 2.9615035e-09 -212.06428 0 270800 -212.06428 -212.06428 -5.0727294e-10 -8.6159453e-10 -6.8114999e-12 -6.5341279e-10 -212.06428 0 270816 -212.06428 -212.06428 8.7484884e-11 1.2654371e-10 3.305119e-10 -1.9460096e-10 -212.06428 0 Loop time of 25.0003 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.06140544 -212.064281663 -212.064281663 Force two-norm initial, final = 0.653031 2.29134e-12 Force max component initial, final = 0.59767 1.03621e-12 Final line search alpha, max atom move = 1 1.03621e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.309 | 22.309 | 22.309 | 0.0 | 89.24 Neigh | 0.97522 | 0.97522 | 0.97522 | 0.0 | 3.90 Comm | 0.48458 | 0.48458 | 0.48458 | 0.0 | 1.94 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.09 Other | | 1.209 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 270816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270816 -211.98787 -211.98787 31.466483 -77.933865 -12.143878 184.47719 -211.98787 0 270900 -211.99045 -211.99045 -0.55724435 -1.8664753 -0.84712655 1.0418688 -211.99045 0 271000 -211.99049 -211.99049 0.084338879 -0.16455222 -0.060453652 0.47802251 -211.99049 0 271100 -211.99049 -211.99049 -0.030855167 -0.1334613 -0.19086562 0.23176142 -211.99049 0 271200 -211.99049 -211.99049 0.16940633 0.0037110041 0.16786267 0.33664532 -211.99049 0 271300 -211.99049 -211.99049 0.077459876 0.093525805 0.039916593 0.098937231 -211.99049 0 271400 -211.9905 -211.9905 -0.042754966 -0.021228242 0.015157398 -0.12219405 -211.9905 0 271500 -211.9905 -211.9905 -0.028450572 0.0086933778 -0.027257055 -0.066788039 -211.9905 0 271572 -211.9905 -211.9905 0.0035655763 0.0018818811 0.0032899327 0.0055249152 -211.9905 0 Loop time of 23.6164 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.987868982 -211.990495012 -211.990495012 Force two-norm initial, final = 0.640897 3.80131e-05 Force max component initial, final = 0.578405 1.73191e-05 Final line search alpha, max atom move = 1 1.73191e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.313 | 21.313 | 21.313 | 0.0 | 90.25 Neigh | 0.85828 | 0.85828 | 0.85828 | 0.0 | 3.63 Comm | 0.30147 | 0.30147 | 0.30147 | 0.0 | 1.28 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.01 Other | | 1.142 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 271572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271572 -211.92056 -211.92056 28.870325 -75.050192 -9.0666354 170.7278 -211.92056 0 271600 -211.92254 -211.92254 -5.9693645 -0.54331729 -11.137866 -6.2269106 -211.92254 0 271700 -211.92275 -211.92275 0.56483715 0.76275263 0.71480575 0.21695307 -211.92275 0 271800 -211.92276 -211.92276 0.10536447 -0.025147611 0.26802386 0.07321716 -211.92276 0 271900 -211.92276 -211.92276 0.16412791 0.42149626 -0.042310576 0.11319803 -211.92276 0 272000 -211.92276 -211.92276 0.0017911913 0.02166128 -0.13533519 0.11904749 -211.92276 0 272100 -211.92276 -211.92276 0.00089880117 -0.0091958697 0.0009671815 0.010925092 -211.92276 0 272200 -211.92276 -211.92276 0.0015088948 0.0048618059 0.00092975351 -0.001264875 -211.92276 0 272300 -211.92276 -211.92276 3.6526702e-05 9.1359878e-05 2.1586965e-05 -3.3667372e-06 -211.92276 0 272400 -211.92276 -211.92276 1.3522726e-08 -3.4577607e-07 1.2205803e-06 -8.3423604e-07 -211.92276 0 272500 -211.92276 -211.92276 -1.4978419e-09 2.5407251e-08 -3.777487e-08 7.8740926e-09 -211.92276 0 272562 -211.92276 -211.92276 -1.1485807e-08 -8.6578005e-09 -2.8626336e-08 2.8267141e-09 -211.92276 0 Loop time of 30.6291 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.920559483 -211.922756796 -211.922756796 Force two-norm initial, final = 0.596315 9.43508e-11 Force max component initial, final = 0.535427 8.97896e-11 Final line search alpha, max atom move = 1 8.97896e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.89 | 27.89 | 27.89 | 0.0 | 91.06 Neigh | 0.6096 | 0.6096 | 0.6096 | 0.0 | 1.99 Comm | 0.60308 | 0.60308 | 0.60308 | 0.0 | 1.97 Output | 0.020879 | 0.020879 | 0.020879 | 0.0 | 0.07 Modify | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.01 Other | | 1.503 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 272562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272562 -211.86164 -211.86164 25.961065 -68.324353 -6.6576665 152.86521 -211.86164 0 272600 -211.86325 -211.86325 -3.3002778 0.24788606 -6.5457972 -3.6029224 -211.86325 0 272700 -211.86334 -211.86334 0.40810642 0.44610244 0.45876752 0.3194493 -211.86334 0 272800 -211.86334 -211.86334 -0.00069639552 0.0787525 -0.030324798 -0.050516889 -211.86334 0 272900 -211.86334 -211.86334 0.059660944 0.16305376 0.13742745 -0.12149838 -211.86334 0 273000 -211.86334 -211.86334 -0.0023053249 -0.0076398556 -0.0089123192 0.0096362001 -211.86334 0 273100 -211.86334 -211.86334 -0.0017832793 -0.0011765103 -0.0015730498 -0.0026002777 -211.86334 0 273200 -211.86334 -211.86334 0.00033083331 0.00054452298 0.00036774669 8.0230263e-05 -211.86334 0 273300 -211.86334 -211.86334 -1.3556599e-06 1.9201008e-05 -3.8185051e-05 1.4917064e-05 -211.86334 0 273332 -211.86334 -211.86334 7.8047183e-08 -2.1129651e-06 2.2187397e-06 1.2836696e-07 -211.86334 0 Loop time of 24.0435 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.861635596 -211.863338289 -211.863338289 Force two-norm initial, final = 0.534849 2.93691e-08 Force max component initial, final = 0.479515 6.96077e-09 Final line search alpha, max atom move = 0.5 3.48038e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.19 | 22.19 | 22.19 | 0.0 | 92.29 Neigh | 0.50967 | 0.50967 | 0.50967 | 0.0 | 2.12 Comm | 0.45375 | 0.45375 | 0.45375 | 0.0 | 1.89 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.01 Other | | 0.8883 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 273332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273332 -211.8129 -211.8129 22.856123 -55.297937 -4.1925839 128.05889 -211.8129 0 273400 -211.81406 -211.81406 -0.58718164 -5.7198336 3.3272662 0.63102252 -211.81406 0 273500 -211.81408 -211.81408 0.48961365 0.70411045 -0.031591229 0.79632173 -211.81408 0 273600 -211.81408 -211.81408 -0.12758563 -0.39411113 -0.055326785 0.06668104 -211.81408 0 273700 -211.81408 -211.81408 0.059581765 0.15560854 -0.41855434 0.4416911 -211.81408 0 273800 -211.81408 -211.81408 0.018351411 0.02017474 0.0082293279 0.026650166 -211.81408 0 273900 -211.81408 -211.81408 -0.00042181332 -0.0010952497 -0.00053317151 0.00036298121 -211.81408 0 274000 -211.81408 -211.81408 -0.00021956669 -0.00018792911 -0.00013962754 -0.00033114343 -211.81408 0 274077 -211.81408 -211.81408 -9.9603646e-07 5.4696362e-05 -6.5210816e-05 7.526344e-06 -211.81408 0 Loop time of 23.1498 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.812899967 -211.814083115 -211.814083115 Force two-norm initial, final = 0.445445 2.82236e-07 Force max component initial, final = 0.401785 2.04626e-07 Final line search alpha, max atom move = 1 2.04626e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.462 | 21.462 | 21.462 | 0.0 | 92.71 Neigh | 0.59716 | 0.59716 | 0.59716 | 0.0 | 2.58 Comm | 0.26202 | 0.26202 | 0.26202 | 0.0 | 1.13 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.01 Other | | 0.8263 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 274077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274077 -211.77558 -211.77558 19.854668 -39.498081 -0.78725265 99.849338 -211.77558 0 274100 -211.77621 -211.77621 -10.708189 -9.2044515 -2.7641227 -20.155992 -211.77621 0 274200 -211.77627 -211.77627 0.53948484 0.86200684 0.8777132 -0.12126551 -211.77627 0 274300 -211.77628 -211.77628 -0.0044352129 -0.066001898 0.11166359 -0.058967329 -211.77628 0 274400 -211.77628 -211.77628 0.0054800649 -0.00053169262 0.0090860072 0.0078858802 -211.77628 0 274500 -211.77628 -211.77628 0.004354115 0.027964484 0.026769998 -0.041672137 -211.77628 0 274600 -211.77628 -211.77628 0.00017283916 0.00040512621 0.00061852514 -0.00050513388 -211.77628 0 274700 -211.77628 -211.77628 1.0173434e-05 2.6409164e-05 9.2614526e-06 -5.1503144e-06 -211.77628 0 274800 -211.77628 -211.77628 -1.6504416e-07 -2.275112e-07 -2.332998e-07 -3.4321498e-08 -211.77628 0 274900 -211.77628 -211.77628 4.1825208e-10 9.5424756e-10 4.6118629e-10 -1.606776e-10 -211.77628 0 274915 -211.77628 -211.77628 -7.9732333e-10 -2.3457661e-10 -2.9629606e-09 8.0556722e-10 -211.77628 0 Loop time of 25.7921 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.775576058 -211.77627939 -211.77627939 Force two-norm initial, final = 0.342838 1.15809e-11 Force max component initial, final = 0.313337 9.29901e-12 Final line search alpha, max atom move = 1 9.29901e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.132 | 24.132 | 24.132 | 0.0 | 93.56 Neigh | 0.26971 | 0.26971 | 0.26971 | 0.0 | 1.05 Comm | 0.30558 | 0.30558 | 0.30558 | 0.0 | 1.18 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.01 Other | | 1.082 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274915 -211.75041 -211.75041 10.250933 -30.768038 -3.071012 64.59185 -211.75041 0 275000 -211.75072 -211.75072 -0.001545809 -0.26338539 0.31178497 -0.053037014 -211.75072 0 275100 -211.75072 -211.75072 -0.10357144 -0.10101629 0.10783565 -0.31753367 -211.75072 0 275200 -211.75073 -211.75073 0.058282961 -0.038907727 -0.1844387 0.39819531 -211.75073 0 275300 -211.75073 -211.75073 0.04367702 0.041021065 0.085966092 0.0040439025 -211.75073 0 275400 -211.75073 -211.75073 0.0018944652 0.0049645143 0.0045115435 -0.0037926622 -211.75073 0 275496 -211.75073 -211.75073 2.5634629e-05 0.0008911559 0.00046860693 -0.0012828589 -211.75073 0 Loop time of 17.8252 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 = -211.750412782 -211.750726054 -211.750726054 Force two-norm initial, final = 0.228754 6.93793e-06 Force max component initial, final = 0.202727 4.02616e-06 Final line search alpha, max atom move = 1 4.02616e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.672 | 16.672 | 16.672 | 0.0 | 93.53 Neigh | 0.19757 | 0.19757 | 0.19757 | 0.0 | 1.11 Comm | 0.31711 | 0.31711 | 0.31711 | 0.0 | 1.78 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.01 Other | | 0.6371 | | | 3.57 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: 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 = 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 : 275496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275496 -211.73787 -211.73787 2.7528232 -17.87745 -2.5592897 28.695209 -211.73787 0 275500 -211.73793 -211.73793 0.56391362 9.6877492 -15.749792 7.7537833 -211.73793 0 275600 -211.73795 -211.73795 0.22943409 0.91456469 0.055300631 -0.28156304 -211.73795 0 275700 -211.73795 -211.73795 0.36748734 0.21795623 0.68112183 0.20338397 -211.73795 0 275800 -211.73795 -211.73795 -0.25818021 -0.13430389 -0.26110209 -0.37913465 -211.73795 0 275900 -211.73795 -211.73795 0.0062888269 -0.064877297 0.10109278 -0.017349002 -211.73795 0 276000 -211.73795 -211.73795 0.010290676 0.017365191 0.002162881 0.011343957 -211.73795 0 276100 -211.73795 -211.73795 -0.003332086 0.0070245794 -0.011450881 -0.0055699566 -211.73795 0 276200 -211.73795 -211.73795 -0.00091055203 -0.0024282079 -0.0040307482 0.0037273 -211.73795 0 276300 -211.73795 -211.73795 0.00013901189 -0.00012302803 -9.5199016e-05 0.00063526273 -211.73795 0 276400 -211.73795 -211.73795 4.0316693e-07 6.890197e-07 3.9379794e-07 1.2668316e-07 -211.73795 0 276500 -211.73795 -211.73795 -3.3179766e-08 -2.8327067e-08 -3.1454508e-08 -3.9757724e-08 -211.73795 0 276598 -211.73795 -211.73795 -4.2779243e-10 -9.4489741e-10 4.8591826e-09 -5.1976625e-09 -211.73795 0 Loop time of 33.4898 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 = -211.737873993 -211.737951492 -211.737951492 Force two-norm initial, final = 0.108622 3.25676e-11 Force max component initial, final = 0.0900713 1.63144e-11 Final line search alpha, max atom move = 1 1.63144e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.221 | 31.221 | 31.221 | 0.0 | 93.23 Neigh | 0.16057 | 0.16057 | 0.16057 | 0.0 | 0.48 Comm | 0.48803 | 0.48803 | 0.48803 | 0.0 | 1.46 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0023851 | 0.0023851 | 0.0023851 | 0.0 | 0.01 Other | | 1.617 | | | 4.83 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: 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 = 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 : 276598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276598 -211.7382 -211.7382 -2.0923547 -2.3610351 -1.7888851 -2.1271439 -211.7382 0 276600 -211.7382 -211.7382 -1.8036396 5.0029172 -9.7506136 -0.66322253 -211.7382 0 276700 -211.7382 -211.7382 0.11634982 0.48520501 -0.017444349 -0.11871121 -211.7382 0 276800 -211.7382 -211.7382 -0.032629643 0.12194473 -0.033024447 -0.18680921 -211.7382 0 276900 -211.7382 -211.7382 -0.15398253 -0.097047274 -0.095981063 -0.26891924 -211.7382 0 277000 -211.7382 -211.7382 0.093572572 -0.0077207259 0.039205228 0.24923321 -211.7382 0 277086 -211.7382 -211.7382 0.00075191992 -0.0044854243 -0.012893507 0.019634691 -211.7382 0 Loop time of 14.8099 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.73819532 -211.738201175 -211.738201175 Force two-norm initial, final = 0.0129264 7.51697e-05 Force max component initial, final = 0.00741126 6.16325e-05 Final line search alpha, max atom move = 1 6.16325e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.876 | 13.876 | 13.876 | 0.0 | 93.69 Neigh | 0.042444 | 0.042444 | 0.042444 | 0.0 | 0.29 Comm | 0.21652 | 0.21652 | 0.21652 | 0.0 | 1.46 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.01 Other | | 0.6737 | | | 4.55 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277086 -211.75143 -211.75143 -6.1441263 13.615233 0.15069702 -32.198309 -211.75143 0 277100 -211.7515 -211.7515 -0.966791 -0.46261351 -1.868325 -0.56943448 -211.7515 0 277200 -211.75151 -211.75151 -0.61273832 -0.64531256 -1.4492942 0.25639178 -211.75151 0 277300 -211.75151 -211.75151 -0.11192501 -0.20551709 -0.12460317 -0.0056547521 -211.75151 0 277400 -211.75151 -211.75151 0.0058711026 -0.015367525 -0.093559261 0.12654009 -211.75151 0 277500 -211.75151 -211.75151 0.10087274 0.19612752 0.074214803 0.03227589 -211.75151 0 277600 -211.75151 -211.75151 -0.0021785214 -0.0051009687 0.0066246237 -0.0080592191 -211.75151 0 277700 -211.75151 -211.75151 -0.0021452972 -0.0020458951 -0.0017159797 -0.0026740168 -211.75151 0 277800 -211.75151 -211.75151 -8.9706355e-05 0.00034109502 -0.0048852827 0.0042750686 -211.75151 0 277900 -211.75151 -211.75151 6.9487738e-09 1.8624383e-07 -1.2661008e-07 -3.8787424e-08 -211.75151 0 278000 -211.75151 -211.75151 -1.0661777e-09 5.8457608e-10 -2.9015259e-09 -8.8158323e-10 -211.75151 0 278004 -211.75151 -211.75151 -6.7234585e-10 -5.344217e-10 -1.1261919e-09 -3.5642394e-10 -211.75151 0 Loop time of 28.2011 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.751429058 -211.75151365 -211.75151365 Force two-norm initial, final = 0.111951 2.35869e-11 Force max component initial, final = 0.101069 4.36833e-12 Final line search alpha, max atom move = 1 4.36833e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.181 | 26.181 | 26.181 | 0.0 | 92.84 Neigh | 0.34868 | 0.34868 | 0.34868 | 0.0 | 1.24 Comm | 0.46866 | 0.46866 | 0.46866 | 0.0 | 1.66 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.01 Other | | 1.2 | | | 4.25 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: 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 = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278004 -211.77719 -211.77719 -11.028992 29.618135 2.0135259 -64.718637 -211.77719 0 278100 -211.77751 -211.77751 1.246456 1.4127314 0.2678066 2.0588299 -211.77751 0 278200 -211.77751 -211.77751 0.13395086 0.28204623 0.18629088 -0.066484517 -211.77751 0 278300 -211.77751 -211.77751 -0.071363524 -0.36197411 -0.070134117 0.21801766 -211.77751 0 278400 -211.77751 -211.77751 0.023339903 0.033800331 0.033023908 0.0031954698 -211.77751 0 278500 -211.77751 -211.77751 0.018672886 0.025203423 0.013121 0.017694234 -211.77751 0 278600 -211.77751 -211.77751 -0.0016389535 -0.0026569725 -0.014336662 0.012076774 -211.77751 0 278700 -211.77751 -211.77751 0.0001589873 0.0023447581 -0.010477049 0.0086092528 -211.77751 0 278800 -211.77751 -211.77751 -0.0056435179 -0.005244383 -0.0056771395 -0.0060090311 -211.77751 0 278900 -211.77751 -211.77751 -0.0031159991 0.0015641974 -0.0017580267 -0.0091541681 -211.77751 0 279000 -211.77751 -211.77751 -0.00056205536 0.0021097298 -0.00024113178 -0.0035547641 -211.77751 0 279100 -211.77751 -211.77751 -0.00020277304 -0.0025203319 0.0021706281 -0.00025861538 -211.77751 0 279200 -211.77751 -211.77751 -1.7642871e-08 -6.9088372e-08 7.4085236e-08 -5.7925477e-08 -211.77751 0 279254 -211.77751 -211.77751 -2.3001296e-09 -6.9589442e-09 -1.0720576e-08 1.0779132e-08 -211.77751 0 Loop time of 38.48 on 1 procs for 1250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.777191754 -211.777511391 -211.777511391 Force two-norm initial, final = 0.22741 6.89674e-11 Force max component initial, final = 0.203138 3.38353e-11 Final line search alpha, max atom move = 1 3.38353e-11 Iterations, force evaluations = 1250 2499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.013 | 36.013 | 36.013 | 0.0 | 93.59 Neigh | 0.31936 | 0.31936 | 0.31936 | 0.0 | 0.83 Comm | 0.4829 | 0.4829 | 0.4829 | 0.0 | 1.25 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.019317 | 0.019317 | 0.019317 | 0.0 | 0.05 Other | | 1.645 | | | 4.28 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: 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 = 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 : 279254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279254 -211.81498 -211.81498 -17.513595 40.068589 2.7587355 -95.368109 -211.81498 0 279300 -211.81562 -211.81562 2.2515493 2.9943288 4.8429281 -1.0826092 -211.81562 0 279400 -211.81566 -211.81566 0.12717552 0.55937392 -0.44784394 0.26999657 -211.81566 0 279500 -211.81566 -211.81566 -0.089711961 0.1153833 -0.22453804 -0.15998115 -211.81566 0 279600 -211.81566 -211.81566 -0.0015746651 -0.0076114217 -0.001978839 0.0048662653 -211.81566 0 279652 -211.81566 -211.81566 4.7869139e-06 2.8204812e-06 -5.1788678e-06 1.6719128e-05 -211.81566 0 Loop time of 12.6611 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.814977491 -211.815663583 -211.815663583 Force two-norm initial, final = 0.330494 5.99274e-07 Force max component initial, final = 0.299311 1.28427e-07 Final line search alpha, max atom move = 0.5 6.42133e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.467 | 11.467 | 11.467 | 0.0 | 90.57 Neigh | 0.45889 | 0.45889 | 0.45889 | 0.0 | 3.62 Comm | 0.19647 | 0.19647 | 0.19647 | 0.0 | 1.55 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021308 | 0.021308 | 0.021308 | 0.0 | 0.17 Other | | 0.5172 | | | 4.08 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: 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 = 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 : 279652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279652 -211.86402 -211.86402 -19.685866 55.143092 6.6397056 -120.84039 -211.86402 0 279700 -211.86507 -211.86507 -7.0900332 -0.51783978 -8.4070536 -12.345206 -211.86507 0 279800 -211.86514 -211.86514 1.276883 1.2124768 1.0085105 1.6096617 -211.86514 0 279900 -211.86516 -211.86516 -0.10238709 -0.3139281 0.18618331 -0.17941649 -211.86516 0 280000 -211.86516 -211.86516 0.016846253 0.11650431 0.026822322 -0.092787873 -211.86516 0 280100 -211.86516 -211.86516 0.034554505 0.064686233 0.012791226 0.026186055 -211.86516 0 280200 -211.86516 -211.86516 -0.027766539 -0.02002458 -0.041504289 -0.021770747 -211.86516 0 280300 -211.86516 -211.86516 0.092551458 0.039226832 0.13054636 0.10788118 -211.86516 0 280400 -211.86516 -211.86516 0.00042907419 -0.00043794512 0.0012945779 0.00043058979 -211.86516 0 280500 -211.86516 -211.86516 -7.613592e-06 3.3210794e-05 -5.0982973e-05 -5.0685974e-06 -211.86516 0 280600 -211.86516 -211.86516 -2.1899814e-06 -2.1501423e-06 -1.9749803e-06 -2.4448217e-06 -211.86516 0 280625 -211.86516 -211.86516 -2.3150288e-09 -9.9614958e-08 -3.2119101e-07 4.1386088e-07 -211.86516 0 Loop time of 30.3105 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 = -211.86402176 -211.865159633 -211.865159633 Force two-norm initial, final = 0.424665 1.6878e-09 Force max component initial, final = 0.379199 1.29885e-09 Final line search alpha, max atom move = 1 1.29885e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.678 | 27.678 | 27.678 | 0.0 | 91.32 Neigh | 0.90736 | 0.90736 | 0.90736 | 0.0 | 2.99 Comm | 0.44064 | 0.44064 | 0.44064 | 0.0 | 1.45 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 0.01 Other | | 1.282 | | | 4.23 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: 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 : 280625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280625 -211.92305 -211.92305 -23.090081 65.218574 7.0881121 -141.57693 -211.92305 0 280700 -211.92462 -211.92462 2.0837461 0.94253346 2.7990155 2.5096893 -211.92462 0 280800 -211.92469 -211.92469 0.55122725 0.041946826 1.0013466 0.61038828 -211.92469 0 280900 -211.92469 -211.92469 0.29479207 1.0988866 -0.011486011 -0.20302442 -211.92469 0 281000 -211.92469 -211.92469 -0.026590449 -0.10610348 0.27508867 -0.24875653 -211.92469 0 281100 -211.92469 -211.92469 0.069666131 0.17713971 -0.075598276 0.10745696 -211.92469 0 281200 -211.92469 -211.92469 0.017654377 0.042777249 0.0265639 -0.016378016 -211.92469 0 281300 -211.92469 -211.92469 -0.070463816 0.01667788 -0.061481169 -0.16658816 -211.92469 0 281400 -211.92469 -211.92469 0.00047196208 0.00010879198 -0.008042398 0.0093494923 -211.92469 0 281500 -211.92469 -211.92469 -0.020539057 -0.016198697 -0.033523991 -0.011894484 -211.92469 0 281600 -211.92469 -211.92469 -0.0047388353 -0.0094253308 -0.0077580376 0.0029668626 -211.92469 0 281700 -211.92469 -211.92469 -0.00063793512 -0.0015573734 -0.0014358722 0.0010794403 -211.92469 0 281746 -211.92469 -211.92469 0.00028987288 0.0032337755 0.0038737889 -0.0062379458 -211.92469 0 Loop time of 35.0323 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 = -211.923051821 -211.924690915 -211.924690915 Force two-norm initial, final = 0.498449 3.01921e-05 Force max component initial, final = 0.444193 1.95741e-05 Final line search alpha, max atom move = 1 1.95741e-05 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.036 | 32.036 | 32.036 | 0.0 | 91.45 Neigh | 1.0853 | 1.0853 | 1.0853 | 0.0 | 3.10 Comm | 0.40977 | 0.40977 | 0.40977 | 0.0 | 1.17 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0028026 | 0.0028026 | 0.0028026 | 0.0 | 0.01 Other | | 1.498 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 281746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281746 -211.99041 -211.99041 -27.228012 69.312325 10.941348 -161.93771 -211.99041 0 281800 -211.99246 -211.99246 1.1297329 0.59016101 1.4987464 1.3002914 -211.99246 0 281900 -211.99253 -211.99253 0.32728869 0.53083614 0.20339891 0.24763101 -211.99253 0 282000 -211.99253 -211.99253 0.31790908 0.67895667 0.40289618 -0.12812563 -211.99253 0 282100 -211.99253 -211.99253 -0.12105191 -0.10663821 -0.13503541 -0.12148211 -211.99253 0 282200 -211.99253 -211.99253 -0.063716882 -0.020908627 -0.07758767 -0.092654351 -211.99253 0 282300 -211.99253 -211.99253 7.5801904e-06 -0.00071001823 -0.00013337338 0.00086613218 -211.99253 0 282368 -211.99253 -211.99253 1.1875577e-05 -7.8691569e-06 -1.0587831e-05 5.4083718e-05 -211.99253 0 Loop time of 19.745 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.990409451 -211.992528148 -211.992528148 Force two-norm initial, final = 0.563664 3.95699e-07 Force max component initial, final = 0.507969 1.69681e-07 Final line search alpha, max atom move = 1 1.69681e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 91.27 Neigh | 0.59493 | 0.59493 | 0.59493 | 0.0 | 3.01 Comm | 0.37584 | 0.37584 | 0.37584 | 0.0 | 1.90 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.01 Other | | 0.7504 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 282368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282368 -212.06378 -212.06378 -30.621716 70.661686 13.098012 -175.62485 -212.06378 0 282400 -212.0661 -212.0661 -1.4072525 0.98197787 -2.3327129 -2.8710225 -212.0661 0 282500 -212.06624 -212.06624 -2.8067204 -1.6666732 -1.3536938 -5.3997941 -212.06624 0 282600 -212.06629 -212.06629 0.70780657 0.71414543 0.61716926 0.79210504 -212.06629 0 282700 -212.06629 -212.06629 -0.33135094 -0.20991035 -0.34812458 -0.43601788 -212.06629 0 282800 -212.0663 -212.0663 0.091099841 0.088642773 0.070250714 0.11440603 -212.0663 0 282900 -212.0663 -212.0663 -0.024781546 0.057824086 -0.064136904 -0.068031821 -212.0663 0 283000 -212.0663 -212.0663 -0.0098533593 0.0049513524 -0.013298989 -0.021212441 -212.0663 0 283100 -212.0663 -212.0663 0.00090622836 0.002945325 0.0016899055 -0.0019165454 -212.0663 0 283200 -212.0663 -212.0663 0.00036246174 0.00030832491 0.0021183671 -0.0013393068 -212.0663 0 283300 -212.0663 -212.0663 7.2971453e-05 0.00011038209 0.00014993803 -4.1405754e-05 -212.0663 0 283400 -212.0663 -212.0663 3.3479429e-06 2.351391e-07 8.0588577e-06 1.7498318e-06 -212.0663 0 283500 -212.0663 -212.0663 -1.4693962e-08 6.8097967e-08 -1.1535854e-07 3.1786875e-09 -212.0663 0 283537 -212.0663 -212.0663 8.9646869e-09 9.8020981e-10 -1.2391559e-08 3.830541e-08 -212.0663 0 Loop time of 36.7662 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.063777457 -212.066295217 -212.066295217 Force two-norm initial, final = 0.606051 1.27363e-10 Force max component initial, final = 0.550779 1.20155e-10 Final line search alpha, max atom move = 1 1.20155e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.506 | 33.506 | 33.506 | 0.0 | 91.13 Neigh | 0.86105 | 0.86105 | 0.86105 | 0.0 | 2.34 Comm | 0.55624 | 0.55624 | 0.55624 | 0.0 | 1.51 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.00 Modify | 0.023163 | 0.023163 | 0.023163 | 0.0 | 0.06 Other | | 1.819 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 283537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283537 -212.14031 -212.14031 -31.568257 67.610884 16.314812 -178.63047 -212.14031 0 283600 -212.14299 -212.14299 0.14181408 3.1577803 -12.375033 9.6426954 -212.14299 0 283700 -212.14303 -212.14303 -0.26502189 1.0186612 1.1663339 -2.9800608 -212.14303 0 283800 -212.14304 -212.14304 0.050678535 -0.22545306 0.1625117 0.21497697 -212.14304 0 283900 -212.14304 -212.14304 0.043836233 -0.36887019 -0.092539188 0.59291807 -212.14304 0 284000 -212.14304 -212.14304 0.028411278 0.040532546 0.0055010587 0.039200229 -212.14304 0 284100 -212.14304 -212.14304 0.0024652993 0.0092689305 -0.0031260556 0.0012530231 -212.14304 0 284109 -212.14304 -212.14304 -0.0042983243 0.0019561058 -0.0094332672 -0.0054178114 -212.14304 0 Loop time of 17.9972 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.140306777 -212.143036883 -212.143036883 Force two-norm initial, final = 0.612636 3.47487e-05 Force max component initial, final = 0.560068 2.95708e-05 Final line search alpha, max atom move = 1 2.95708e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.597 | 16.597 | 16.597 | 0.0 | 92.22 Neigh | 0.5479 | 0.5479 | 0.5479 | 0.0 | 3.04 Comm | 0.17301 | 0.17301 | 0.17301 | 0.0 | 0.96 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.01 Other | | 0.6781 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 76 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 : 284109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284109 -212.21644 -212.21644 -31.399698 59.554916 21.38748 -175.14149 -212.21644 0 284200 -212.219 -212.219 2.9826044 11.621295 1.2498764 -3.9233577 -212.219 0 284300 -212.21914 -212.21914 -0.71173473 1.0569158 -4.1630355 0.97091557 -212.21914 0 284400 -212.21915 -212.21915 -0.86352517 -1.4094336 -1.1601695 -0.020972357 -212.21915 0 284500 -212.21915 -212.21915 0.36463039 0.33600339 0.40589192 0.35199586 -212.21915 0 284600 -212.21915 -212.21915 0.020151486 0.0082817103 0.040160853 0.012011895 -212.21915 0 284700 -212.21915 -212.21915 0.094397009 0.0069048266 0.20594669 0.070339512 -212.21915 0 284800 -212.21915 -212.21915 -0.021025433 0.0040128273 -0.037606537 -0.02948259 -212.21915 0 284900 -212.21915 -212.21915 8.1477842e-05 0.00058546174 -0.0011681419 0.00082711369 -212.21915 0 285000 -212.21915 -212.21915 1.0230101e-05 2.5756449e-05 6.9441232e-06 -2.0102678e-06 -212.21915 0 285100 -212.21915 -212.21915 -1.2945884e-08 -1.5600964e-08 -7.9092022e-09 -1.5327487e-08 -212.21915 0 285200 -212.21915 -212.21915 -3.761689e-09 -6.6099345e-10 1.2667877e-08 -2.329195e-08 -212.21915 0 285296 -212.21915 -212.21915 -3.831488e-10 -4.4038667e-10 3.0678887e-10 -1.0158486e-09 -212.21915 0 Loop time of 37.5197 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.216444156 -212.219150566 -212.219150566 Force two-norm initial, final = 0.595398 3.78837e-12 Force max component initial, final = 0.548994 3.18503e-12 Final line search alpha, max atom move = 1 3.18503e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.84 | 33.84 | 33.84 | 0.0 | 90.19 Neigh | 1.5496 | 1.5496 | 1.5496 | 0.0 | 4.13 Comm | 0.60029 | 0.60029 | 0.60029 | 0.0 | 1.60 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.0026033 | 0.0026033 | 0.0026033 | 0.0 | 0.01 Other | | 1.527 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 180 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 : 285296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285296 -212.28819 -212.28819 -30.005611 45.027091 27.187008 -162.23093 -212.28819 0 285300 -212.28956 -212.28956 89.439198 58.434114 149.56992 60.313565 -212.28956 0 285400 -212.29056 -212.29056 -1.5844424 -2.2670301 -0.10610331 -2.380194 -212.29056 0 285500 -212.29059 -212.29059 0.051992164 0.17961826 -0.010202813 -0.013438952 -212.29059 0 285600 -212.29059 -212.29059 0.034409266 0.05406222 -0.021187484 0.070353061 -212.29059 0 285700 -212.29059 -212.29059 -0.0042375227 -0.073093415 -0.003348687 0.063729534 -212.29059 0 285800 -212.29059 -212.29059 -0.0001412702 -0.00036036738 -0.0015797935 0.0015163503 -212.29059 0 285900 -212.29059 -212.29059 -2.8276977e-06 -8.4047863e-06 -0.00011280336 0.00011272506 -212.29059 0 286000 -212.29059 -212.29059 5.5193229e-06 -0.0001059944 7.7552192e-05 4.5000178e-05 -212.29059 0 286100 -212.29059 -212.29059 -3.9985577e-10 2.7542843e-08 -3.842825e-08 9.6858389e-09 -212.29059 0 286200 -212.29059 -212.29059 -1.2664797e-08 1.0848718e-09 -2.649098e-08 -1.2588283e-08 -212.29059 0 286266 -212.29059 -212.29059 3.4777697e-10 3.3352043e-09 9.4041572e-10 -3.2322891e-09 -212.29059 0 Loop time of 30.2929 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 = -212.288193793 -212.290589398 -212.290589398 Force two-norm initial, final = 0.545644 1.49598e-11 Force max component initial, final = 0.508403 1.04472e-11 Final line search alpha, max atom move = 1 1.04472e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.754 | 27.754 | 27.754 | 0.0 | 91.62 Neigh | 0.59886 | 0.59886 | 0.59886 | 0.0 | 1.98 Comm | 0.48994 | 0.48994 | 0.48994 | 0.0 | 1.62 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.01 Other | | 1.447 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 286266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286266 -212.35132 -212.35132 -25.423342 28.191816 35.711718 -140.17356 -212.35132 0 286300 -212.35282 -212.35282 -9.4639389 -19.511086 -4.2334151 -4.6473158 -212.35282 0 286400 -212.35313 -212.35313 -0.34699367 -0.47601107 -0.13129527 -0.43367468 -212.35313 0 286500 -212.35314 -212.35314 0.040072818 -0.077068482 -0.15185265 0.34913959 -212.35314 0 286600 -212.35314 -212.35314 -0.067388698 -0.018073985 0.0053535347 -0.18944564 -212.35314 0 286700 -212.35314 -212.35314 -0.0096051852 -0.012897669 -0.0070976271 -0.00882026 -212.35314 0 286800 -212.35314 -212.35314 -0.0093243076 -0.018779277 -0.0070747312 -0.0021189149 -212.35314 0 286900 -212.35314 -212.35314 -0.014090427 -0.017503687 -0.0051489341 -0.019618661 -212.35314 0 287000 -212.35314 -212.35314 -3.9332932e-06 -2.9218199e-05 1.8336619e-05 -9.1829987e-07 -212.35314 0 287030 -212.35314 -212.35314 -2.1539847e-06 7.6913483e-06 -1.4595663e-05 4.4236035e-07 -212.35314 0 Loop time of 24.5389 on 1 procs for 764 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.351315098 -212.353141382 -212.353141382 Force two-norm initial, final = 0.471645 3.93554e-07 Force max component initial, final = 0.439177 7.70587e-08 Final line search alpha, max atom move = 1 7.70587e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.434 | 22.434 | 22.434 | 0.0 | 91.42 Neigh | 0.88109 | 0.88109 | 0.88109 | 0.0 | 3.59 Comm | 0.35829 | 0.35829 | 0.35829 | 0.0 | 1.46 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 0.01 Other | | 0.8636 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 287030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287030 -212.40165 -212.40165 -20.767039 9.0532977 44.255839 -115.61025 -212.40165 0 287100 -212.40277 -212.40277 0.9965644 3.169208 1.3129556 -1.4924704 -212.40277 0 287200 -212.40284 -212.40284 -1.096676 -0.93287452 -0.086519716 -2.2706338 -212.40284 0 287300 -212.40284 -212.40284 0.076582067 -0.080253789 -0.010395941 0.32039593 -212.40284 0 287400 -212.40284 -212.40284 0.058247161 0.16865152 -0.099894206 0.10598417 -212.40284 0 287500 -212.40285 -212.40285 0.064980738 -0.015652537 0.24242339 -0.031828637 -212.40285 0 287600 -212.40285 -212.40285 0.031769364 0.077173051 0.023553732 -0.0054186904 -212.40285 0 287700 -212.40285 -212.40285 -0.0025996303 0.00020348802 0.001260847 -0.0092632259 -212.40285 0 287800 -212.40285 -212.40285 -0.00060294032 0.00138074 -0.0027356433 -0.00045391763 -212.40285 0 287900 -212.40285 -212.40285 -5.7900199e-07 -5.6278253e-06 3.8342741e-06 5.6545276e-08 -212.40285 0 287960 -212.40285 -212.40285 -7.3014546e-09 -1.6122844e-07 1.2516122e-07 1.4162859e-08 -212.40285 0 Loop time of 29.3544 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 = -212.401648786 -212.402845274 -212.402845274 Force two-norm initial, final = 0.396327 9.06848e-10 Force max component initial, final = 0.362155 5.04955e-10 Final line search alpha, max atom move = 1 5.04955e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.679 | 26.679 | 26.679 | 0.0 | 90.89 Neigh | 0.95162 | 0.95162 | 0.95162 | 0.0 | 3.24 Comm | 0.55671 | 0.55671 | 0.55671 | 0.0 | 1.90 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.01 Other | | 1.164 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 287960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287960 -212.4363 -212.4363 -14.640904 -15.120255 50.072977 -78.875433 -212.4363 0 288000 -212.43683 -212.43683 -3.4403 -2.7392616 -6.476737 -1.1049014 -212.43683 0 288100 -212.43687 -212.43687 -2.8366828 -4.6960695 -3.5238895 -0.2900895 -212.43687 0 288200 -212.43687 -212.43687 -0.277816 -0.31615779 -0.61034394 0.093053722 -212.43687 0 288300 -212.43687 -212.43687 -0.01346277 0.37330072 0.17528252 -0.58897156 -212.43687 0 288400 -212.43688 -212.43688 -0.011551847 -0.25958955 -0.030358843 0.25529285 -212.43688 0 288500 -212.43688 -212.43688 0.038792174 -0.025682836 0.1780458 -0.035986447 -212.43688 0 288600 -212.43688 -212.43688 -0.033225032 -0.14341524 -0.073189825 0.11692997 -212.43688 0 288700 -212.43688 -212.43688 -0.02577016 -0.11276619 -0.039610308 0.07506602 -212.43688 0 288800 -212.43688 -212.43688 -6.4320643e-05 -8.2473792e-05 -1.6791436e-05 -9.36967e-05 -212.43688 0 288900 -212.43688 -212.43688 -1.9614565e-07 -5.6665786e-06 1.0037085e-06 4.0744331e-06 -212.43688 0 289000 -212.43688 -212.43688 1.6503632e-08 -4.0887425e-08 1.0266368e-07 -1.2265362e-08 -212.43688 0 289100 -212.43688 -212.43688 -1.0957911e-09 1.7039182e-08 -2.1693874e-09 -1.8157168e-08 -212.43688 0 289167 -212.43688 -212.43688 -7.147582e-10 -1.3278081e-09 8.9405378e-10 -1.7105203e-09 -212.43688 0 Loop time of 37.3396 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.436296143 -212.436875851 -212.436875851 Force two-norm initial, final = 0.301139 8.1216e-12 Force max component initial, final = 0.247047 5.35829e-12 Final line search alpha, max atom move = 1 5.35829e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.413 | 34.413 | 34.413 | 0.0 | 92.16 Neigh | 0.73109 | 0.73109 | 0.73109 | 0.0 | 1.96 Comm | 0.4943 | 0.4943 | 0.4943 | 0.0 | 1.32 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0026226 | 0.0026226 | 0.0026226 | 0.0 | 0.01 Other | | 1.698 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 289167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289167 -212.45375 -212.45375 -4.4259316 -36.204136 55.948032 -33.02169 -212.45375 0 289200 -212.4539 -212.4539 0.018251525 -1.0484946 -3.5300756 4.6333247 -212.4539 0 289300 -212.45391 -212.45391 0.034273477 0.039366343 0.049947618 0.01350647 -212.45391 0 289400 -212.45391 -212.45391 0.054872756 0.061047787 0.091127651 0.01244283 -212.45391 0 289500 -212.45391 -212.45391 0.011339087 -0.00037013552 -0.0032818454 0.037669243 -212.45391 0 289600 -212.45391 -212.45391 0.0018432588 0.0019568462 0.0015847121 0.0019882181 -212.45391 0 289700 -212.45391 -212.45391 -7.5631047e-06 -2.0592217e-05 -1.5682319e-05 1.3585222e-05 -212.45391 0 289800 -212.45391 -212.45391 6.3918793e-08 -8.9581552e-09 -6.7767434e-08 2.6848197e-07 -212.45391 0 289900 -212.45391 -212.45391 -1.5201584e-07 -5.5846317e-07 1.0397749e-07 -1.5618512e-09 -212.45391 0 290000 -212.45391 -212.45391 1.4731728e-09 4.1084434e-09 -4.2982645e-10 7.4090129e-10 -212.45391 0 290072 -212.45391 -212.45391 1.1026596e-09 -1.059657e-09 2.4964841e-09 1.8711516e-09 -212.45391 0 Loop time of 27.5423 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 = -212.453748305 -212.453912072 -212.453912072 Force two-norm initial, final = 0.234498 1.10497e-11 Force max component initial, final = 0.175219 7.81651e-12 Final line search alpha, max atom move = 1 7.81651e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.648 | 25.648 | 25.648 | 0.0 | 93.12 Neigh | 0.17016 | 0.17016 | 0.17016 | 0.0 | 0.62 Comm | 0.52348 | 0.52348 | 0.52348 | 0.0 | 1.90 Output | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.08 Modify | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.01 Other | | 1.178 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 290072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290072 -212.45451 -212.45451 -0.99622624 -60.851789 59.68578 -1.82267 -212.45451 0 290100 -212.45456 -212.45456 -0.73826581 -0.11884517 -1.5299298 -0.56602245 -212.45456 0 290200 -212.45456 -212.45456 0.21262187 0.17429209 0.17732124 0.28625228 -212.45456 0 290300 -212.45456 -212.45456 -0.0085322052 0.041555852 -0.0072066413 -0.059945826 -212.45456 0 290400 -212.45456 -212.45456 -0.018487106 0.010181179 -0.035378791 -0.030263705 -212.45456 0 290500 -212.45456 -212.45456 0.010009976 0.007966258 0.0095544058 0.012509263 -212.45456 0 290600 -212.45456 -212.45456 0.016514673 0.010646428 0.0047725487 0.034125043 -212.45456 0 290700 -212.45456 -212.45456 0.00054832518 -0.0079749187 -0.00011678997 0.0097366842 -212.45456 0 290800 -212.45456 -212.45456 5.3118265e-05 -6.8046342e-05 -0.0001528801 0.00038028123 -212.45456 0 290900 -212.45456 -212.45456 1.4625926e-06 8.6534976e-05 -0.00011304625 3.0899054e-05 -212.45456 0 291000 -212.45456 -212.45456 -4.0550786e-09 2.285689e-09 -6.7806119e-09 -7.6703128e-09 -212.45456 0 291074 -212.45456 -212.45456 -1.7739899e-08 -2.4546715e-08 -2.006594e-08 -8.6070417e-09 -212.45456 0 Loop time of 30.2029 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.454505896 -212.454564511 -212.454564511 Force two-norm initial, final = 0.267083 1.11444e-10 Force max component initial, final = 0.190572 7.68943e-11 Final line search alpha, max atom move = 1 7.68943e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.405 | 28.405 | 28.405 | 0.0 | 94.05 Neigh | 0.088326 | 0.088326 | 0.088326 | 0.0 | 0.29 Comm | 0.43049 | 0.43049 | 0.43049 | 0.0 | 1.43 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.07 Other | | 1.256 | | | 4.16 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: 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 = 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 : 291074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291074 -212.44103 -212.44103 6.948715 -75.516982 62.987621 33.375506 -212.44103 0 291100 -212.44118 -212.44118 -1.5079644 -0.69826723 -4.2552473 0.42962143 -212.44118 0 291200 -212.44119 -212.44119 0.20529686 0.72204418 -0.71960229 0.6134487 -212.44119 0 291300 -212.44119 -212.44119 0.13120448 0.28776002 -0.11781608 0.22366949 -212.44119 0 291400 -212.44119 -212.44119 -0.035184407 0.015888455 0.077267546 -0.19870922 -212.44119 0 291500 -212.44119 -212.44119 -0.08644938 -0.15841985 -0.029462398 -0.071465887 -212.44119 0 291600 -212.44119 -212.44119 0.0023723981 0.00068722078 -0.0014545008 0.0078844742 -212.44119 0 291700 -212.44119 -212.44119 0.0031194793 0.0028223942 0.0022040747 0.0043319692 -212.44119 0 291730 -212.44119 -212.44119 0.00011905802 -0.00013751829 -0.001054238 0.0015489303 -212.44119 0 Loop time of 20.1793 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.441025191 -212.44119294 -212.44119294 Force two-norm initial, final = 0.325967 7.60141e-06 Force max component initial, final = 0.236497 4.85051e-06 Final line search alpha, max atom move = 1 4.85051e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 92.15 Neigh | 0.34069 | 0.34069 | 0.34069 | 0.0 | 1.69 Comm | 0.17477 | 0.17477 | 0.17477 | 0.0 | 0.87 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.01 Other | | 1.066 | | | 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: 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 = 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 : 291730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291730 -212.41542 -212.41542 8.5911058 -2.8254776 -25.760859 54.359654 -212.41542 0 291800 -212.41571 -212.41571 -0.81302645 0.064499727 -0.98425294 -1.5193261 -212.41571 0 291900 -212.41572 -212.41572 0.55394964 0.59199994 0.35875627 0.7110927 -212.41572 0 292000 -212.41573 -212.41573 0.016885655 0.064261722 0.47134161 -0.48494636 -212.41573 0 292100 -212.41573 -212.41573 -0.061719983 -0.043297007 -0.089551522 -0.052311421 -212.41573 0 292200 -212.41573 -212.41573 -0.01515802 -0.043215 -0.010623212 0.0083641512 -212.41573 0 292300 -212.41573 -212.41573 0.02809119 0.038054469 0.05519075 -0.0089716483 -212.41573 0 292400 -212.41573 -212.41573 0.0023062889 0.0045639055 -0.027076941 0.029431902 -212.41573 0 292448 -212.41573 -212.41573 -0.012422261 -0.012558078 -0.011272093 -0.013436612 -212.41573 0 Loop time of 22.1523 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.415416567 -212.415726835 -212.415726835 Force two-norm initial, final = 0.192814 6.76564e-05 Force max component initial, final = 0.170245 4.20768e-05 Final line search alpha, max atom move = 1 4.20768e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 90.84 Neigh | 0.57444 | 0.57444 | 0.57444 | 0.0 | 2.59 Comm | 0.34044 | 0.34044 | 0.34044 | 0.0 | 1.54 Output | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.09 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.01 Other | | 1.091 | | | 4.93 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: 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 = 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 : 292448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292448 -212.38669 -212.38669 10.812426 -87.627182 55.010575 65.053884 -212.38669 0 292500 -212.38714 -212.38714 1.3692141 1.3882139 2.4027321 0.31669636 -212.38714 0 292600 -212.38715 -212.38715 -0.20000738 -0.37098122 -0.11351779 -0.11552313 -212.38715 0 292700 -212.38716 -212.38716 -0.11758357 -0.36995801 -0.20866351 0.22587082 -212.38716 0 292800 -212.38716 -212.38716 -0.29403659 -0.47512662 -0.21156843 -0.19541471 -212.38716 0 292900 -212.38716 -212.38716 -0.0085567957 -0.17179937 0.077893552 0.06823543 -212.38716 0 293000 -212.38716 -212.38716 0.00073143067 -0.0051890076 -0.0037601598 0.011143459 -212.38716 0 293100 -212.38716 -212.38716 -0.003299173 0.002733019 -0.017998167 0.0053676293 -212.38716 0 293151 -212.38716 -212.38716 -0.00075597867 -0.00029083507 -0.0013864132 -0.0005906877 -212.38716 0 Loop time of 21.7408 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.386694622 -212.387156513 -212.387156513 Force two-norm initial, final = 0.385483 5.73995e-06 Force max component initial, final = 0.274451 4.34147e-06 Final line search alpha, max atom move = 1 4.34147e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.144 | 20.144 | 20.144 | 0.0 | 92.66 Neigh | 0.31122 | 0.31122 | 0.31122 | 0.0 | 1.43 Comm | 0.3725 | 0.3725 | 0.3725 | 0.0 | 1.71 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.01 Other | | 0.9108 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 293151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293151 -212.35241 -212.35241 14.453132 -89.302856 54.148394 78.513859 -212.35241 0 293200 -212.353 -212.353 0.71788483 0.68429516 -0.969024 2.4383833 -212.353 0 293300 -212.35303 -212.35303 -0.19239407 -0.40270279 0.46946279 -0.6439422 -212.35303 0 293400 -212.35303 -212.35303 0.054977498 0.019806318 0.12303889 0.022087291 -212.35303 0 293500 -212.35303 -212.35303 -0.097378185 -0.094929216 -0.16279977 -0.034405571 -212.35303 0 293600 -212.35303 -212.35303 -0.0094178683 -0.018683025 0.0033725227 -0.012943103 -212.35303 0 293700 -212.35303 -212.35303 0.0062861769 0.036565934 0.0070849031 -0.024792307 -212.35303 0 293800 -212.35303 -212.35303 -0.0019825733 -0.0006578906 -0.0008897937 -0.0044000355 -212.35303 0 293900 -212.35303 -212.35303 1.4628504e-06 -0.00043083797 0.000136658 0.00029856852 -212.35303 0 293928 -212.35303 -212.35303 -3.4756e-06 -0.00020181613 0.00018856779 2.8215473e-06 -212.35303 0 Loop time of 24.0932 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.352406524 -212.353034697 -212.353034697 Force two-norm initial, final = 0.412884 1.20486e-06 Force max component initial, final = 0.279719 6.32432e-07 Final line search alpha, max atom move = 0.5 3.16216e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.247 | 22.247 | 22.247 | 0.0 | 92.34 Neigh | 0.49129 | 0.49129 | 0.49129 | 0.0 | 2.04 Comm | 0.3904 | 0.3904 | 0.3904 | 0.0 | 1.62 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.01 Other | | 0.9622 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 293928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293928 -212.31677 -212.31677 15.864399 -89.431435 49.803405 87.221227 -212.31677 0 294000 -212.31744 -212.31744 0.9894667 -8.6694603 4.666007 6.9718534 -212.31744 0 294100 -212.31745 -212.31745 -0.046833032 0.059511509 0.019565993 -0.2195766 -212.31745 0 294200 -212.31745 -212.31745 -0.026058325 -0.00078237426 0.0030482339 -0.080440835 -212.31745 0 294300 -212.31745 -212.31745 -0.053117237 -0.059528363 -0.045151196 -0.054672152 -212.31745 0 294400 -212.31745 -212.31745 -0.003896644 -0.0069390175 -0.0047098342 -4.1080341e-05 -212.31745 0 294500 -212.31745 -212.31745 0.0050942923 0.0023599499 0.0026784949 0.010244432 -212.31745 0 294600 -212.31745 -212.31745 -0.00045830337 0.004421967 -0.0028891541 -0.002907723 -212.31745 0 294700 -212.31745 -212.31745 -0.00017226087 0.00027183885 -0.00062262445 -0.00016599703 -212.31745 0 294701 -212.31745 -212.31745 2.1195001e-05 -0.00012556091 0.0001738737 1.5272216e-05 -212.31745 0 Loop time of 23.9204 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 = -212.316766066 -212.317453238 -212.317453238 Force two-norm initial, final = 0.425162 1.37309e-06 Force max component initial, final = 0.280147 5.44604e-07 Final line search alpha, max atom move = 1 5.44604e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.052 | 22.052 | 22.052 | 0.0 | 92.19 Neigh | 0.31267 | 0.31267 | 0.31267 | 0.0 | 1.31 Comm | 0.37857 | 0.37857 | 0.37857 | 0.0 | 1.58 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.01 Other | | 1.175 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294701 -212.28322 -212.28322 16.592216 -76.310148 43.206644 82.880151 -212.28322 0 294800 -212.28383 -212.28383 -0.21366771 0.62834213 -1.8381953 0.56885007 -212.28383 0 294900 -212.28383 -212.28383 -0.019648816 0.18508557 -0.054996519 -0.1890355 -212.28383 0 295000 -212.28383 -212.28383 0.034908704 0.07529107 -0.012850834 0.042285875 -212.28383 0 295100 -212.28383 -212.28383 0.044381736 0.050027627 0.041082966 0.042034614 -212.28383 0 295200 -212.28383 -212.28383 0.0018479301 0.011475966 0.0052589671 -0.011191143 -212.28383 0 295300 -212.28383 -212.28383 0.0020568408 -0.0017212941 0.0055351202 0.0023566963 -212.28383 0 295400 -212.28383 -212.28383 1.6470704e-05 -9.4716365e-05 0.00018404886 -3.9920378e-05 -212.28383 0 295468 -212.28383 -212.28383 -5.67177e-08 -7.5844556e-07 6.6127444e-07 -7.2981988e-08 -212.28383 0 Loop time of 23.6957 on 1 procs for 767 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 = -212.28322057 -212.283828803 -212.283828803 Force two-norm initial, final = 0.381923 9.01666e-09 Force max component initial, final = 0.259653 2.41965e-09 Final line search alpha, max atom move = 0.5 1.20983e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.169 | 22.169 | 22.169 | 0.0 | 93.56 Neigh | 0.30485 | 0.30485 | 0.30485 | 0.0 | 1.29 Comm | 0.37672 | 0.37672 | 0.37672 | 0.0 | 1.59 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.01 Other | | 0.8434 | | | 3.56 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: 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 = 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 : 295468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295468 -212.25457 -212.25457 11.754092 -64.393704 33.028378 66.627603 -212.25457 0 295500 -212.25496 -212.25496 -0.32557306 -1.718873 2.1439763 -1.4018225 -212.25496 0 295600 -212.25499 -212.25499 0.58516469 0.85535603 0.38427842 0.5158596 -212.25499 0 295700 -212.25499 -212.25499 0.033613249 0.055010389 0.028170368 0.017658989 -212.25499 0 295800 -212.25499 -212.25499 -0.024303953 -0.038057223 -0.02312089 -0.011733747 -212.25499 0 295846 -212.25499 -212.25499 -0.0077068251 -0.0032272242 -0.011206494 -0.0086867566 -212.25499 0 Loop time of 11.7506 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.254567144 -212.254993389 -212.254993389 Force two-norm initial, final = 0.311723 4.57669e-05 Force max component initial, final = 0.208759 3.51104e-05 Final line search alpha, max atom move = 1 3.51104e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 91.02 Neigh | 0.33111 | 0.33111 | 0.33111 | 0.0 | 2.82 Comm | 0.22328 | 0.22328 | 0.22328 | 0.0 | 1.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Other | | 0.4993 | | | 4.25 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: 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 = 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 : 295846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295846 -212.23281 -212.23281 8.7296599 -47.276775 22.53761 50.928145 -212.23281 0 295900 -212.23304 -212.23304 1.2134095 1.0675976 0.62560174 1.9470292 -212.23304 0 296000 -212.23304 -212.23304 -0.34988892 0.096320712 0.73327005 -1.8792575 -212.23304 0 296100 -212.23305 -212.23305 -0.074941439 -0.68500393 -0.23854048 0.69872009 -212.23305 0 296200 -212.23305 -212.23305 0.088893873 0.1421254 0.058216844 0.06633937 -212.23305 0 296300 -212.23305 -212.23305 0.12106981 0.20672708 0.035826875 0.12065547 -212.23305 0 296400 -212.23305 -212.23305 0.023795187 0.025089566 0.063407849 -0.017111854 -212.23305 0 296500 -212.23305 -212.23305 0.0081931611 0.019273717 0.00038871059 0.0049170553 -212.23305 0 296600 -212.23305 -212.23305 0.0038527836 0.0035633851 0.0066290099 0.0013659557 -212.23305 0 296700 -212.23305 -212.23305 4.0180793e-07 -8.0745056e-06 5.9686696e-06 3.3112599e-06 -212.23305 0 296800 -212.23305 -212.23305 4.2292734e-08 4.4020392e-08 6.764804e-08 1.5209771e-08 -212.23305 0 296900 -212.23305 -212.23305 2.9641249e-09 -3.7124054e-09 -1.9207426e-09 1.4525523e-08 -212.23305 0 296917 -212.23305 -212.23305 9.1586782e-09 1.2287395e-08 1.1378464e-08 3.8101756e-09 -212.23305 0 Loop time of 32.7206 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.23280539 -212.233047725 -212.233047725 Force two-norm initial, final = 0.231659 5.39362e-11 Force max component initial, final = 0.159583 3.85113e-11 Final line search alpha, max atom move = 1 3.85113e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.459 | 30.459 | 30.459 | 0.0 | 93.09 Neigh | 0.34726 | 0.34726 | 0.34726 | 0.0 | 1.06 Comm | 0.45482 | 0.45482 | 0.45482 | 0.0 | 1.39 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.01 Other | | 1.457 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 296917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296917 -212.21935 -212.21935 7.043026 -26.272569 13.865652 33.535995 -212.21935 0 297000 -212.21945 -212.21945 0.42601045 0.41174202 -0.016915565 0.88320491 -212.21945 0 297100 -212.21945 -212.21945 -0.035086054 -0.17661292 0.042734953 0.028619809 -212.21945 0 297200 -212.21945 -212.21945 0.00090923018 0.056005936 -0.037331359 -0.015946887 -212.21945 0 297300 -212.21945 -212.21945 -0.0014618843 -0.0042192638 -0.0027362985 0.0025699094 -212.21945 0 297362 -212.21945 -212.21945 0.0028258176 0.0018847654 0.0038248958 0.0027677915 -212.21945 0 Loop time of 13.7739 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.219353856 -212.219452269 -212.219452269 Force two-norm initial, final = 0.142175 1.75177e-05 Force max component initial, final = 0.105091 1.19859e-05 Final line search alpha, max atom move = 1 1.19859e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.763 | 12.763 | 12.763 | 0.0 | 92.66 Neigh | 0.20532 | 0.20532 | 0.20532 | 0.0 | 1.49 Comm | 0.23169 | 0.23169 | 0.23169 | 0.0 | 1.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.04169 | 0.04169 | 0.04169 | 0.0 | 0.30 Other | | 0.5316 | | | 3.86 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: 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 = 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 : 297362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297362 -212.21508 -212.21508 3.3880924 -5.7366253 4.3832158 11.517687 -212.21508 0 297400 -212.2151 -212.2151 0.10622909 0.53230339 0.25572701 -0.46934313 -212.2151 0 297500 -212.2151 -212.2151 0.14770949 0.075740138 0.012223034 0.3551653 -212.2151 0 297600 -212.2151 -212.2151 0.070855245 -0.020929231 0.29475617 -0.061261207 -212.2151 0 297700 -212.2151 -212.2151 0.011956842 0.10824643 -0.10974553 0.037369621 -212.2151 0 297800 -212.2151 -212.2151 -0.019808478 0.046660728 -0.085550706 -0.020535456 -212.2151 0 297900 -212.2151 -212.2151 0.00041559988 -0.00037197105 0.00015372273 0.001465048 -212.2151 0 297912 -212.2151 -212.2151 9.4872199e-07 2.6475404e-05 -0.00019101806 0.00016738882 -212.2151 0 Loop time of 16.6762 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 = -212.215083647 -212.215097904 -212.215097904 Force two-norm initial, final = 0.0434462 9.65686e-07 Force max component initial, final = 0.0360944 5.98622e-07 Final line search alpha, max atom move = 1 5.98622e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.639 | 15.639 | 15.639 | 0.0 | 93.78 Neigh | 0.0028169 | 0.0028169 | 0.0028169 | 0.0 | 0.02 Comm | 0.26217 | 0.26217 | 0.26217 | 0.0 | 1.57 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.7704 | | | 4.62 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: 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 = 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 : 297912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297912 -212.22021 -212.22021 -3.8342691 6.3800922 -5.4935763 -12.389323 -212.22021 0 298000 -212.22022 -212.22022 -0.0028496558 0.23339791 -0.17710801 -0.06483887 -212.22022 0 298100 -212.22022 -212.22022 -0.024820283 0.023112272 -0.043814784 -0.053758336 -212.22022 0 298200 -212.22022 -212.22022 0.012050729 0.071205952 -0.031849201 -0.0032045633 -212.22022 0 298300 -212.22022 -212.22022 -0.048609443 -0.038501746 -0.049638263 -0.057688321 -212.22022 0 298362 -212.22022 -212.22022 -0.00010282286 -0.00027737952 -0.0010666508 0.0010355617 -212.22022 0 Loop time of 13.7197 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.220206149 -212.220222434 -212.220222434 Force two-norm initial, final = 0.0478231 5.20163e-06 Force max component initial, final = 0.0388269 3.34275e-06 Final line search alpha, max atom move = 1 3.34275e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 93.79 Neigh | 0.097163 | 0.097163 | 0.097163 | 0.0 | 0.71 Comm | 0.15348 | 0.15348 | 0.15348 | 0.0 | 1.12 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.6005 | | | 4.38 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: 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 = 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 : 298362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298362 -212.23448 -212.23448 -8.6079323 26.100903 -16.153391 -35.771309 -212.23448 0 298400 -212.23458 -212.23458 0.86799849 0.95284118 0.84288083 0.80827348 -212.23458 0 298500 -212.23458 -212.23458 0.58945779 0.70551926 0.67894286 0.38391124 -212.23458 0 298600 -212.23458 -212.23458 -0.14328325 -0.3897275 -0.60476747 0.56464522 -212.23458 0 298700 -212.23458 -212.23458 0.18436005 0.40303168 -0.11437436 0.26442284 -212.23458 0 298800 -212.23458 -212.23458 -0.0022530429 0.025988697 0.10055105 -0.13329887 -212.23458 0 298900 -212.23458 -212.23458 0.010582281 0.033671929 0.0077775036 -0.0097025902 -212.23458 0 298983 -212.23458 -212.23458 0.00094143379 0.0010605161 0.0020696351 -0.00030584979 -212.23458 0 Loop time of 19.0572 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.234476312 -212.2345843 -212.2345843 Force two-norm initial, final = 0.149489 7.53692e-06 Force max component initial, final = 0.112101 6.48589e-06 Final line search alpha, max atom move = 1 6.48589e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.58 | 17.58 | 17.58 | 0.0 | 92.25 Neigh | 0.29155 | 0.29155 | 0.29155 | 0.0 | 1.53 Comm | 0.43985 | 0.43985 | 0.43985 | 0.0 | 2.31 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Other | | 0.7447 | | | 3.91 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: 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 = 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 : 298983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298983 -212.25704 -212.25704 -9.0677185 46.489129 -23.703484 -49.9888 -212.25704 0 299000 -212.25726 -212.25726 0.43343029 1.6853688 0.16828431 -0.55336224 -212.25726 0 299100 -212.25729 -212.25729 -0.090012232 -0.26947587 0.7442058 -0.74476662 -212.25729 0 299200 -212.25729 -212.25729 -0.084852129 -0.22197259 0.083752926 -0.11633673 -212.25729 0 299300 -212.25729 -212.25729 0.058854682 0.25832595 0.1135414 -0.19530331 -212.25729 0 299400 -212.25729 -212.25729 -0.002715966 0.075475434 -0.061272093 -0.022351239 -212.25729 0 299500 -212.25729 -212.25729 0.0017135751 0.00093543284 0.0025996339 0.0016056585 -212.25729 0 299600 -212.25729 -212.25729 -1.3474796e-06 -3.3891287e-05 0.00014230539 -0.00011245654 -212.25729 0 299681 -212.25729 -212.25729 3.7196022e-07 -4.858701e-08 4.4499222e-07 7.1947544e-07 -212.25729 0 Loop time of 21.8172 on 1 procs for 698 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 = -212.257043772 -212.257289455 -212.257289455 Force two-norm initial, final = 0.229194 3.48665e-09 Force max component initial, final = 0.156647 2.25473e-09 Final line search alpha, max atom move = 1 2.25473e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.007 | 20.007 | 20.007 | 0.0 | 91.70 Neigh | 0.30364 | 0.30364 | 0.30364 | 0.0 | 1.39 Comm | 0.48301 | 0.48301 | 0.48301 | 0.0 | 2.21 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0015426 | 0.0015426 | 0.0015426 | 0.0 | 0.01 Other | | 1.022 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299681 -212.28639 -212.28639 -13.493854 61.750823 -32.097955 -70.134431 -212.28639 0 299700 -212.28676 -212.28676 -0.50634243 8.5059591 7.8045934 -17.82958 -212.28676 0 299800 -212.28682 -212.28682 -1.0953677 -0.7168237 -2.683249 0.11396954 -212.28682 0 299900 -212.28683 -212.28683 0.35496687 0.032171557 0.74829237 0.28443667 -212.28683 0 300000 -212.28683 -212.28683 -0.19963087 0.050976703 -0.53798882 -0.11188051 -212.28683 0 300100 -212.28683 -212.28683 0.0012746091 0.0085661318 -0.0057954298 0.0010531253 -212.28683 0 300200 -212.28683 -212.28683 3.5602794e-05 -0.00063986581 0.0011320457 -0.00038537149 -212.28683 0 300300 -212.28683 -212.28683 -2.0103372e-06 -6.9755804e-07 -2.1243573e-05 1.5910119e-05 -212.28683 0 300400 -212.28683 -212.28683 1.0844523e-07 1.1747319e-07 5.7627369e-08 1.5023513e-07 -212.28683 0 300438 -212.28683 -212.28683 1.0073584e-08 5.5313578e-09 -1.2037029e-07 1.4505969e-07 -212.28683 0 Loop time of 24.1515 on 1 procs for 757 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 = -212.286387029 -212.286827367 -212.286827367 Force two-norm initial, final = 0.31298 5.91984e-10 Force max component initial, final = 0.219761 4.5458e-10 Final line search alpha, max atom move = 1 4.5458e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.138 | 22.138 | 22.138 | 0.0 | 91.66 Neigh | 0.49466 | 0.49466 | 0.49466 | 0.0 | 2.05 Comm | 0.45745 | 0.45745 | 0.45745 | 0.0 | 1.89 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.018428 | 0.018428 | 0.018428 | 0.0 | 0.08 Other | | 1.043 | | | 4.32 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: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 300438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300438 -212.32033 -212.32033 -15.30621 74.693009 -39.859877 -80.751762 -212.32033 0 300500 -212.32091 -212.32091 -1.1901033 -5.5581689 -0.97138907 2.9592481 -212.32091 0 300600 -212.32092 -212.32092 0.025014976 -0.25226931 -0.80339336 1.1307076 -212.32092 0 300700 -212.32092 -212.32092 -0.00020705321 -0.047958566 0.039652481 0.0076849255 -212.32092 0 300800 -212.32092 -212.32092 -0.16614929 -0.18999557 -0.17279362 -0.13565869 -212.32092 0 300900 -212.32092 -212.32092 -0.0024570429 0.00010133543 -0.00030437023 -0.007168094 -212.32092 0 301000 -212.32092 -212.32092 -0.00051945595 -7.2440403e-05 -6.2670158e-05 -0.0014232573 -212.32092 0 301100 -212.32092 -212.32092 -1.8412177e-05 -1.2952564e-05 -2.8242292e-05 -1.4041674e-05 -212.32092 0 301200 -212.32092 -212.32092 -3.3640558e-09 4.6230664e-07 -4.4088961e-07 -3.1509192e-08 -212.32092 0 301242 -212.32092 -212.32092 6.7403743e-10 -5.271325e-08 -1.0907764e-07 1.6381301e-07 -212.32092 0 Loop time of 25.1007 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.320327473 -212.320921615 -212.320921615 Force two-norm initial, final = 0.37035 6.40178e-10 Force max component initial, final = 0.253006 5.13306e-10 Final line search alpha, max atom move = 1 5.13306e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.283 | 23.283 | 23.283 | 0.0 | 92.76 Neigh | 0.56974 | 0.56974 | 0.56974 | 0.0 | 2.27 Comm | 0.33235 | 0.33235 | 0.33235 | 0.0 | 1.32 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 0.01 Other | | 0.9137 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 301242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301242 -212.35607 -212.35607 -15.556165 81.531409 -46.803702 -81.396202 -212.35607 0 301300 -212.35672 -212.35672 1.0824539 0.9150653 0.78119336 1.551103 -212.35672 0 301400 -212.35674 -212.35674 0.69488886 0.24223396 0.51525611 1.3271765 -212.35674 0 301500 -212.35674 -212.35674 0.1829558 0.42753667 0.57111484 -0.44978411 -212.35674 0 301600 -212.35674 -212.35674 0.0294536 0.25281238 0.097258551 -0.26171013 -212.35674 0 301700 -212.35674 -212.35674 0.00044418612 -0.011924065 -0.025086837 0.03834346 -212.35674 0 301800 -212.35674 -212.35674 0.00074704065 -0.0020565537 0.0062667786 -0.0019691029 -212.35674 0 301900 -212.35674 -212.35674 -0.002461798 -0.0016277112 -0.0015376563 -0.0042200263 -212.35674 0 302000 -212.35674 -212.35674 -0.00025797853 -0.00037437484 -0.00023696951 -0.00016259125 -212.35674 0 302100 -212.35674 -212.35674 -1.9456244e-06 3.6206146e-07 -4.2451932e-06 -1.9537415e-06 -212.35674 0 302159 -212.35674 -212.35674 1.2903199e-06 6.9466497e-07 3.4414049e-06 -2.6511028e-07 -212.35674 0 Loop time of 29.0175 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 = -212.356071982 -212.356740877 -212.356740877 Force two-norm initial, final = 0.393486 1.10981e-08 Force max component initial, final = 0.25542 1.07822e-08 Final line search alpha, max atom move = 1 1.07822e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.295 | 26.295 | 26.295 | 0.0 | 90.62 Neigh | 0.85181 | 0.85181 | 0.85181 | 0.0 | 2.94 Comm | 0.63992 | 0.63992 | 0.63992 | 0.0 | 2.21 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0020595 | 0.0020595 | 0.0020595 | 0.0 | 0.01 Other | | 1.228 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 123 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 : 302159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302159 -212.3901 -212.3901 -12.355655 86.779104 -51.12374 -72.722329 -212.3901 0 302200 -212.39064 -212.39064 -7.7223293 -13.977948 -11.153596 1.9645557 -212.39064 0 302300 -212.39069 -212.39069 0.02241256 -1.9314036 -1.1276478 3.1262891 -212.39069 0 302400 -212.39069 -212.39069 0.15982304 0.2636031 0.63408994 -0.41822391 -212.39069 0 302500 -212.39069 -212.39069 -0.20837092 -0.41948285 -0.40880846 0.20317857 -212.39069 0 302600 -212.39069 -212.39069 0.25224133 0.18410057 0.34817835 0.22444507 -212.39069 0 302700 -212.39069 -212.39069 0.0056294334 0.0069155716 0.0032624863 0.0067102424 -212.39069 0 302800 -212.39069 -212.39069 0.0023664879 0.00084528072 0.0085152827 -0.0022610997 -212.39069 0 302900 -212.39069 -212.39069 0.00022983163 0.00010830365 0.00011274025 0.00046845099 -212.39069 0 303000 -212.39069 -212.39069 9.6951303e-08 9.2031047e-08 1.2767765e-07 7.1145211e-08 -212.39069 0 303061 -212.39069 -212.39069 4.8077559e-10 7.2561096e-09 -4.8317026e-10 -5.3306126e-09 -212.39069 0 Loop time of 28.496 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 = -212.390102484 -212.390692073 -212.390692073 Force two-norm initial, final = 0.392636 3.26816e-11 Force max component initial, final = 0.271826 2.27187e-11 Final line search alpha, max atom move = 1 2.27187e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.453 | 25.453 | 25.453 | 0.0 | 89.32 Neigh | 0.8245 | 0.8245 | 0.8245 | 0.0 | 2.89 Comm | 0.765 | 0.765 | 0.765 | 0.0 | 2.68 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 0.01 Other | | 1.451 | | | 5.09 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: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303061 -212.41827 -212.41827 -12.102195 82.68325 -54.610329 -64.379508 -212.41827 0 303100 -212.41869 -212.41869 -6.4105835 -8.2422369 -7.658816 -3.3306975 -212.41869 0 303200 -212.41871 -212.41871 0.03839893 -0.66125253 -0.0080006999 0.78445002 -212.41871 0 303300 -212.41872 -212.41872 -0.59950065 -0.094778167 -0.18468815 -1.5190356 -212.41872 0 303400 -212.41872 -212.41872 0.16589416 0.055772115 0.39386981 0.048040562 -212.41872 0 303500 -212.41872 -212.41872 0.12744547 0.18220436 0.046279449 0.1538526 -212.41872 0 303600 -212.41872 -212.41872 0.0093742801 -0.0055349259 0.011994231 0.021663536 -212.41872 0 303700 -212.41872 -212.41872 0.00054225936 0.0020907509 5.6922729e-05 -0.0005208956 -212.41872 0 303723 -212.41872 -212.41872 -0.00099393588 0.0013247005 -0.0017101229 -0.0025963852 -212.41872 0 Loop time of 20.3466 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.418271121 -212.418718885 -212.418718885 Force two-norm initial, final = 0.372688 1.07272e-05 Force max component initial, final = 0.258975 8.13313e-06 Final line search alpha, max atom move = 1 8.13313e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.085 | 19.085 | 19.085 | 0.0 | 93.80 Neigh | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.92 Comm | 0.31053 | 0.31053 | 0.31053 | 0.0 | 1.53 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.01 Other | | 0.7615 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303723 -212.43651 -212.43651 -7.4646611 74.991121 -55.802139 -41.582965 -212.43651 0 303800 -212.43673 -212.43673 0.059782316 -1.9882668 2.0075927 0.16002101 -212.43673 0 303900 -212.43674 -212.43674 -0.011156728 -0.034182257 -0.067407799 0.068119872 -212.43674 0 304000 -212.43674 -212.43674 0.020922097 -0.079019137 0.02043408 0.12135135 -212.43674 0 304100 -212.43674 -212.43674 -0.00523859 -0.011748626 -0.016520006 0.012552862 -212.43674 0 304200 -212.43674 -212.43674 -0.00013949839 -0.00012956046 -0.00015144848 -0.00013748622 -212.43674 0 304300 -212.43674 -212.43674 -1.0358977e-06 -1.12646e-06 -1.0263478e-06 -9.548853e-07 -212.43674 0 304400 -212.43674 -212.43674 -1.1014137e-07 -5.7747279e-08 -1.1865364e-07 -1.5402321e-07 -212.43674 0 304500 -212.43674 -212.43674 -5.5480651e-08 2.5516561e-08 -2.6445612e-08 -1.655129e-07 -212.43674 0 304537 -212.43674 -212.43674 1.1165201e-09 5.13319e-12 5.7737402e-09 -2.4293132e-09 -212.43674 0 Loop time of 25.3555 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.436509851 -212.436736085 -212.436736085 Force two-norm initial, final = 0.321698 3.31757e-11 Force max component initial, final = 0.234864 1.80866e-11 Final line search alpha, max atom move = 1 1.80866e-11 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.336 | 23.336 | 23.336 | 0.0 | 92.04 Neigh | 0.57069 | 0.57069 | 0.57069 | 0.0 | 2.25 Comm | 0.34429 | 0.34429 | 0.34429 | 0.0 | 1.36 Output | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.08 Modify | 0.042499 | 0.042499 | 0.042499 | 0.0 | 0.17 Other | | 1.041 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304537 -212.44106 -212.44106 -1.3243414 60.639915 -54.108469 -10.504471 -212.44106 0 304600 -212.44112 -212.44112 -0.021762897 0.040523647 -0.13423249 0.028420156 -212.44112 0 304700 -212.44112 -212.44112 0.37608834 0.30002687 0.17182054 0.6564176 -212.44112 0 304800 -212.44112 -212.44112 -0.0030873626 -0.0056999864 -0.0067689271 0.0032068259 -212.44112 0 304900 -212.44112 -212.44112 0.0005732972 -0.00016937526 0.00086334542 0.0010259215 -212.44112 0 305000 -212.44112 -212.44112 1.2907039e-06 2.4126787e-06 2.3125522e-06 -8.5311908e-07 -212.44112 0 305100 -212.44112 -212.44112 3.4644235e-09 -1.8811493e-09 1.399874e-08 -1.7243204e-09 -212.44112 0 305175 -212.44112 -212.44112 -4.5461589e-10 -4.1021842e-10 -4.1682967e-10 -5.3679959e-10 -212.44112 0 Loop time of 19.469 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.441056977 -212.441123453 -212.441123453 Force two-norm initial, final = 0.256822 2.67409e-12 Force max component initial, final = 0.189909 1.68116e-12 Final line search alpha, max atom move = 1 1.68116e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.329 | 18.329 | 18.329 | 0.0 | 94.14 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.58 Comm | 0.27328 | 0.27328 | 0.27328 | 0.0 | 1.40 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.09 Other | | 0.7366 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 305175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305175 -212.4293 -212.4293 4.3188548 41.085273 -51.131555 23.002847 -212.4293 0 305200 -212.42939 -212.42939 -1.0470722 -0.36320648 0.15489906 -2.9329093 -212.42939 0 305300 -212.4294 -212.4294 -0.52445422 -0.64243467 -1.3020013 0.37107335 -212.4294 0 305400 -212.4294 -212.4294 0.016324953 0.13914253 0.083535191 -0.17370286 -212.4294 0 305500 -212.4294 -212.4294 0.086536939 -0.078445498 0.03737227 0.30068405 -212.4294 0 305600 -212.4294 -212.4294 0.012274954 0.0079993109 0.013481883 0.015343669 -212.4294 0 305700 -212.4294 -212.4294 -2.8410948e-05 0.00023579783 7.6648705e-07 -0.00032179716 -212.4294 0 305800 -212.4294 -212.4294 -8.1169824e-06 -1.9867024e-05 2.3928817e-05 -2.841274e-05 -212.4294 0 305900 -212.4294 -212.4294 1.2451415e-05 1.5091113e-05 1.5654575e-05 6.6085567e-06 -212.4294 0 306000 -212.4294 -212.4294 5.1395534e-06 5.1030136e-06 5.2491862e-06 5.0664603e-06 -212.4294 0 306100 -212.4294 -212.4294 3.5567859e-08 2.8400321e-08 2.7794349e-08 5.0508909e-08 -212.4294 0 306185 -212.4294 -212.4294 -1.4020778e-08 -1.2358585e-08 -9.6902136e-09 -2.0013536e-08 -212.4294 0 Loop time of 30.9013 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.42930182 -212.429401018 -212.429401018 Force two-norm initial, final = 0.218572 8.06073e-11 Force max component initial, final = 0.160129 6.26743e-11 Final line search alpha, max atom move = 1 6.26743e-11 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.278 | 29.278 | 29.278 | 0.0 | 94.75 Neigh | 0.10341 | 0.10341 | 0.10341 | 0.0 | 0.33 Comm | 0.37577 | 0.37577 | 0.37577 | 0.0 | 1.22 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 0.01 Other | | 1.142 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 306185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306185 -212.40021 -212.40021 12.86539 17.024658 -45.509603 67.081116 -212.40021 0 306200 -212.40053 -212.40053 2.0271411 -3.1377632 5.7799523 3.4392341 -212.40053 0 306300 -212.40062 -212.40062 0.074134059 -0.29789206 1.7045971 -1.1843029 -212.40062 0 306400 -212.40063 -212.40063 -0.2315651 0.61441961 0.29852132 -1.6076362 -212.40063 0 306500 -212.40063 -212.40063 0.70959943 1.2045979 0.58387862 0.34032173 -212.40063 0 306600 -212.40063 -212.40063 0.0066475192 -0.056386369 -0.11225442 0.18858335 -212.40063 0 306700 -212.40063 -212.40063 0.096019448 0.19693046 -0.041994832 0.13312271 -212.40063 0 306800 -212.40063 -212.40063 -0.034241735 -0.041541338 -0.043218853 -0.017965014 -212.40063 0 306900 -212.40063 -212.40063 -0.021740332 -0.01273668 -0.0083361959 -0.044148121 -212.40063 0 307000 -212.40063 -212.40063 -2.0043146e-06 -9.9176645e-06 -1.5656421e-05 1.9561142e-05 -212.40063 0 307100 -212.40063 -212.40063 -6.3910047e-06 -7.2432261e-06 -7.6288041e-06 -4.3009841e-06 -212.40063 0 307200 -212.40063 -212.40063 -1.6810705e-09 -1.3604658e-09 -1.7593609e-09 -1.9233848e-09 -212.40063 0 307276 -212.40063 -212.40063 4.0190494e-09 2.8101021e-09 1.5214814e-09 7.7255645e-09 -212.40063 0 Loop time of 33.8573 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 = -212.400209637 -212.400634919 -212.400634919 Force two-norm initial, final = 0.26348 2.74372e-11 Force max component initial, final = 0.210085 2.41923e-11 Final line search alpha, max atom move = 1 2.41923e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.524 | 31.524 | 31.524 | 0.0 | 93.11 Neigh | 0.60461 | 0.60461 | 0.60461 | 0.0 | 1.79 Comm | 0.53428 | 0.53428 | 0.53428 | 0.0 | 1.58 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.06 Other | | 1.175 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 307276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307276 -212.35492 -212.35492 19.110484 -8.6857351 -39.44771 105.4649 -212.35492 0 307300 -212.35576 -212.35576 -2.7433275 -5.9525051 2.9355599 -5.2130374 -212.35576 0 307400 -212.35591 -212.35591 -2.8371296 -5.3758263 -5.9611631 2.8256008 -212.35591 0 307500 -212.35591 -212.35591 -0.13640873 -0.2486044 -0.13482117 -0.025800611 -212.35591 0 307600 -212.35591 -212.35591 -0.052359351 -0.064131263 0.012934624 -0.10588142 -212.35591 0 307679 -212.35591 -212.35591 0.0041017456 0.001711567 0.0042236379 0.0063700319 -212.35591 0 Loop time of 12.5472 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.354919771 -212.355909486 -212.355909486 Force two-norm initial, final = 0.360987 3.70009e-05 Force max component initial, final = 0.330324 1.99479e-05 Final line search alpha, max atom move = 1 1.99479e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 92.49 Neigh | 0.32516 | 0.32516 | 0.32516 | 0.0 | 2.59 Comm | 0.16441 | 0.16441 | 0.16441 | 0.0 | 1.31 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.021252 | 0.021252 | 0.021252 | 0.0 | 0.17 Other | | 0.4316 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 307679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307679 -212.29619 -212.29619 24.427556 -30.725691 -31.375639 135.384 -212.29619 0 307700 -212.29761 -212.29761 -0.02408828 7.2588406 3.7942002 -11.125306 -212.29761 0 307800 -212.29782 -212.29782 -0.48694489 -0.39333295 0.089709102 -1.1572108 -212.29782 0 307900 -212.29783 -212.29783 0.039528894 0.074763472 -0.20640054 0.25022375 -212.29783 0 308000 -212.29783 -212.29783 -0.37765363 -0.015662276 -0.4124179 -0.70488071 -212.29783 0 308100 -212.29783 -212.29783 0.0088960756 0.021613167 0.0097501783 -0.0046751188 -212.29783 0 308200 -212.29783 -212.29783 -0.027156385 -0.076668286 -0.013850195 0.0090493248 -212.29783 0 308300 -212.29783 -212.29783 0.00073053972 0.0023605625 0.00072411855 -0.00089306185 -212.29783 0 308400 -212.29783 -212.29783 -0.0048545782 -0.0034588098 -0.0066756993 -0.0044292256 -212.29783 0 308500 -212.29783 -212.29783 7.55401e-05 7.8944562e-05 8.0110893e-05 6.7564844e-05 -212.29783 0 308600 -212.29783 -212.29783 6.8975427e-08 8.2122681e-08 4.326038e-08 8.154322e-08 -212.29783 0 308688 -212.29783 -212.29783 -4.1590695e-09 -5.1716926e-09 -2.793248e-09 -4.512268e-09 -212.29783 0 Loop time of 31.4654 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 = -212.296187778 -212.297833148 -212.297833148 Force two-norm initial, final = 0.455671 2.5048e-11 Force max component initial, final = 0.424088 1.62054e-11 Final line search alpha, max atom move = 1 1.62054e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.683 | 28.683 | 28.683 | 0.0 | 91.16 Neigh | 0.62396 | 0.62396 | 0.62396 | 0.0 | 1.98 Comm | 0.52924 | 0.52924 | 0.52924 | 0.0 | 1.68 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.01 Other | | 1.626 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 308688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308688 -212.22807 -212.22807 32.730728 -47.43906 -22.32559 167.95683 -212.22807 0 308700 -212.22984 -212.22984 19.135907 -24.760747 33.706907 48.461561 -212.22984 0 308800 -212.2303 -212.2303 -3.2434712 -4.0010094 1.1693659 -6.8987702 -212.2303 0 308900 -212.23035 -212.23035 0.14441979 -1.1490549 1.8129368 -0.23062245 -212.23035 0 309000 -212.23035 -212.23035 0.15970347 -0.97137552 0.33356408 1.1169219 -212.23035 0 309100 -212.23035 -212.23035 -0.14815525 -0.19756299 -0.14061005 -0.10629271 -212.23035 0 309200 -212.23035 -212.23035 -0.0026533124 -0.0121062 0.0067687781 -0.0026225157 -212.23035 0 309300 -212.23035 -212.23035 -2.1813768e-06 -0.00019015775 0.00015994003 2.3673592e-05 -212.23035 0 309400 -212.23035 -212.23035 -1.9042881e-08 -9.3342994e-08 1.3247707e-08 2.2966644e-08 -212.23035 0 309500 -212.23035 -212.23035 1.8651769e-10 -4.6515578e-09 -1.0418487e-09 6.2529596e-09 -212.23035 0 309600 -212.23035 -212.23035 1.7079739e-09 -6.2080801e-09 6.6388553e-09 4.6931465e-09 -212.23035 0 309700 -212.23035 -212.23035 1.1283849e-09 -9.0824831e-10 4.3634447e-09 -7.0041759e-11 -212.23035 0 309707 -212.23035 -212.23035 -1.2362418e-10 -7.1279377e-10 2.5347023e-10 8.8451002e-11 -212.23035 0 Loop time of 32.2053 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.228068823 -212.230354674 -212.230354674 Force two-norm initial, final = 0.562288 3.47743e-12 Force max component initial, final = 0.526211 2.23419e-12 Final line search alpha, max atom move = 1 2.23419e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.577 | 29.577 | 29.577 | 0.0 | 91.84 Neigh | 0.96728 | 0.96728 | 0.96728 | 0.0 | 3.00 Comm | 0.53855 | 0.53855 | 0.53855 | 0.0 | 1.67 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.13 Other | | 1.079 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 133 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 : 309707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309707 -212.15498 -212.15498 33.433362 -60.894722 -17.639406 178.83421 -212.15498 0 309800 -212.15759 -212.15759 -0.6796638 1.2988759 -1.8223112 -1.5155561 -212.15759 0 309900 -212.1576 -212.1576 -0.12298232 -0.19929202 0.03610534 -0.20576027 -212.1576 0 310000 -212.1576 -212.1576 -0.15801238 -0.25663963 0.12565681 -0.34305431 -212.1576 0 310100 -212.1576 -212.1576 0.10285295 0.154352 0.035461444 0.1187454 -212.1576 0 310200 -212.1576 -212.1576 4.9740319e-05 -0.00051840627 0.00020229235 0.00046533488 -212.1576 0 310256 -212.1576 -212.1576 6.5503398e-06 -1.6018217e-05 -1.7251453e-05 5.2920689e-05 -212.1576 0 Loop time of 17.0629 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 = -212.154983743 -212.157600776 -212.157600776 Force two-norm initial, final = 0.606603 5.6489e-07 Force max component initial, final = 0.560413 1.658e-07 Final line search alpha, max atom move = 1 1.658e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.851 | 15.851 | 15.851 | 0.0 | 92.90 Neigh | 0.24713 | 0.24713 | 0.24713 | 0.0 | 1.45 Comm | 0.19703 | 0.19703 | 0.19703 | 0.0 | 1.15 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.13 Other | | 0.7455 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 310256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310256 -212.08096 -212.08096 32.344632 -72.470519 -12.660792 182.16521 -212.08096 0 310300 -212.08343 -212.08343 -3.8993231 -2.4918288 -8.4859961 -0.72014424 -212.08343 0 310400 -212.08361 -212.08361 1.5158037 2.1281838 2.3482519 0.070975413 -212.08361 0 310500 -212.08362 -212.08362 -0.22621556 -0.13652512 -0.046958655 -0.4951629 -212.08362 0 310600 -212.08362 -212.08362 -0.19128138 -0.24314803 -0.26367122 -0.067024884 -212.08362 0 310700 -212.08362 -212.08362 0.013452759 -0.013917747 -0.0084347407 0.062710765 -212.08362 0 310800 -212.08363 -212.08363 0.0039520727 0.0071618034 0.0069160881 -0.0022216734 -212.08363 0 310900 -212.08363 -212.08363 0.028144416 -0.0072867409 0.032118989 0.059600998 -212.08363 0 311000 -212.08363 -212.08363 -0.0029020353 -0.002383227 -0.0074312727 0.0011083938 -212.08363 0 311074 -212.08363 -212.08363 8.2298178e-07 -2.6017119e-06 8.0488756e-06 -2.9782183e-06 -212.08363 0 Loop time of 25.8258 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.080962427 -212.083625016 -212.083625016 Force two-norm initial, final = 0.627845 1.28402e-07 Force max component initial, final = 0.570988 2.76666e-08 Final line search alpha, max atom move = 0.5 1.38333e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.249 | 23.249 | 23.249 | 0.0 | 90.02 Neigh | 1.191 | 1.191 | 1.191 | 0.0 | 4.61 Comm | 0.26966 | 0.26966 | 0.26966 | 0.0 | 1.04 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.01 Other | | 1.114 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 136 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 : 311074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311074 -212.00963 -212.00963 29.161682 -79.029861 -9.2663795 175.78129 -212.00963 0 311100 -212.01177 -212.01177 3.6367159 -7.8854438 11.291001 7.5045902 -212.01177 0 311200 -212.01207 -212.01207 -3.0212483 3.8433522 -7.1354673 -5.7716299 -212.01207 0 311300 -212.01208 -212.01208 0.2206504 0.98554094 0.55949375 -0.88308348 -212.01208 0 311400 -212.01208 -212.01208 0.083683848 -0.21671711 0.33940816 0.12836049 -212.01208 0 311500 -212.01209 -212.01209 0.026638566 -0.022143244 0.17610961 -0.074050667 -212.01209 0 311600 -212.01209 -212.01209 -0.010195021 -0.013037518 -0.018450882 0.00090333725 -212.01209 0 311700 -212.01209 -212.01209 0.012323615 0.067280623 -0.0058805994 -0.024429179 -212.01209 0 311800 -212.01209 -212.01209 0.022618334 0.047836048 0.038985328 -0.018966374 -212.01209 0 311900 -212.01209 -212.01209 -3.6414693e-05 -6.3369412e-05 -6.895118e-05 2.3076514e-05 -212.01209 0 312000 -212.01209 -212.01209 -5.5325546e-08 5.265268e-07 -4.9067925e-07 -2.0182419e-07 -212.01209 0 312100 -212.01209 -212.01209 4.7672509e-08 9.5510688e-08 1.1347212e-07 -6.5965283e-08 -212.01209 0 312200 -212.01209 -212.01209 -4.5095515e-09 -8.8871045e-09 -5.5091085e-11 -4.5864589e-09 -212.01209 0 312213 -212.01209 -212.01209 -3.3085209e-09 -1.1986834e-08 2.1919137e-09 -1.3064253e-10 -212.01209 0 Loop time of 35.5655 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 = -212.009633654 -212.01208534 -212.01208534 Force two-norm initial, final = 0.61642 3.88326e-11 Force max component initial, final = 0.551109 3.76002e-11 Final line search alpha, max atom move = 1 3.76002e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.729 | 32.729 | 32.729 | 0.0 | 92.02 Neigh | 0.89455 | 0.89455 | 0.89455 | 0.0 | 2.52 Comm | 0.46748 | 0.46748 | 0.46748 | 0.0 | 1.31 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.039086 | 0.039086 | 0.039086 | 0.0 | 0.11 Other | | 1.435 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 312213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312213 -211.94403 -211.94403 28.340661 -74.316182 -7.1811495 166.51931 -211.94403 0 312300 -211.94605 -211.94605 -0.65327516 -5.2740291 0.50577802 2.8084256 -211.94605 0 312400 -211.94612 -211.94612 -0.19497748 -0.93069835 0.34885891 -0.0030929983 -211.94612 0 312500 -211.94612 -211.94612 -0.16200267 -0.40975471 -0.28929242 0.21303912 -211.94612 0 312600 -211.94612 -211.94612 -0.0052697454 -0.01479071 -0.028618024 0.027599498 -211.94612 0 312700 -211.94612 -211.94612 -0.074931145 0.064364675 -0.14684399 -0.14231412 -211.94612 0 312800 -211.94612 -211.94612 -0.0071339688 0.01647967 0.014752282 -0.052633859 -211.94612 0 312900 -211.94612 -211.94612 -0.0038994405 -0.023424076 0.0032369286 0.0084888256 -211.94612 0 313000 -211.94612 -211.94612 -1.6701843e-05 -3.1831968e-05 -3.2445697e-05 1.4172135e-05 -211.94612 0 313100 -211.94612 -211.94612 -7.4899324e-09 3.7441652e-09 -7.5813727e-09 -1.863259e-08 -211.94612 0 313200 -211.94612 -211.94612 1.0914179e-09 3.8555229e-09 -3.2831396e-09 2.7018705e-09 -211.94612 0 313300 -211.94612 -211.94612 3.360663e-10 9.574e-10 8.2727425e-10 -7.7647534e-10 -211.94612 0 313349 -211.94612 -211.94612 -7.1596346e-11 -1.7736221e-10 -4.2182648e-10 3.8439964e-10 -211.94612 0 Loop time of 35.9018 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.944026978 -211.946121494 -211.946121494 Force two-norm initial, final = 0.582682 2.11577e-12 Force max component initial, final = 0.522188 1.323e-12 Final line search alpha, max atom move = 1 1.323e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.487 | 32.487 | 32.487 | 0.0 | 90.49 Neigh | 1.4028 | 1.4028 | 1.4028 | 0.0 | 3.91 Comm | 0.61555 | 0.61555 | 0.61555 | 0.0 | 1.71 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.022959 | 0.022959 | 0.022959 | 0.0 | 0.06 Other | | 1.373 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 163 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313349 -211.88648 -211.88648 24.834073 -68.474846 -4.0911171 147.06818 -211.88648 0 313400 -211.88804 -211.88804 -5.3202482 -8.9653453 2.4603621 -9.4557613 -211.88804 0 313500 -211.8881 -211.8881 -1.0309876 -1.1226034 0.1865013 -2.1568606 -211.8881 0 313600 -211.8881 -211.8881 0.11922068 -0.4815679 1.1668186 -0.32758868 -211.8881 0 313700 -211.8881 -211.8881 -0.001966161 0.0016180174 0.028395948 -0.035912448 -211.8881 0 313800 -211.8881 -211.8881 -0.0028262464 0.010595729 -0.022036641 0.0029621729 -211.8881 0 313900 -211.8881 -211.8881 -7.38972e-05 -0.00025664186 -1.0856096e-05 4.5806356e-05 -211.8881 0 313996 -211.8881 -211.8881 -2.5676599e-06 5.0742206e-06 -6.5042882e-08 -1.2712157e-05 -211.8881 0 Loop time of 20.3698 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.886480503 -211.888098943 -211.888098943 Force two-norm initial, final = 0.518029 2.64761e-07 Force max component initial, final = 0.461294 6.14402e-08 Final line search alpha, max atom move = 1 6.14402e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.389 | 18.389 | 18.389 | 0.0 | 90.28 Neigh | 0.70555 | 0.70555 | 0.70555 | 0.0 | 3.46 Comm | 0.40324 | 0.40324 | 0.40324 | 0.0 | 1.98 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 0.87 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 75 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 : 313996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313996 -211.83879 -211.83879 21.517298 -56.414714 -1.9550721 122.92168 -211.83879 0 314000 -211.83945 -211.83945 49.731227 107.17213 -29.805916 71.827466 -211.83945 0 314100 -211.83989 -211.83989 -11.897996 -11.57396 -6.4060603 -17.713969 -211.83989 0 314200 -211.83991 -211.83991 -0.52611267 0.21317997 -1.4228683 -0.3686497 -211.83991 0 314300 -211.83991 -211.83991 -0.13120529 -0.06404665 -0.65879005 0.32922083 -211.83991 0 314400 -211.83991 -211.83991 0.0075716867 0.0011633437 0.014325151 0.0072265649 -211.83991 0 314500 -211.83991 -211.83991 0.0099094846 0.015128247 0.0066378404 0.0079623666 -211.83991 0 314552 -211.83991 -211.83991 -8.1824103e-05 -0.0032445211 0.00077042124 0.0022286275 -211.83991 0 Loop time of 17.5234 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 = -211.838785348 -211.839907618 -211.839907618 Force two-norm initial, final = 0.431812 1.30845e-05 Force max component initial, final = 0.385633 1.01824e-05 Final line search alpha, max atom move = 1 1.01824e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.88 | 15.88 | 15.88 | 0.0 | 90.62 Neigh | 0.67751 | 0.67751 | 0.67751 | 0.0 | 3.87 Comm | 0.30639 | 0.30639 | 0.30639 | 0.0 | 1.75 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.12 Other | | 0.6377 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 314552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314552 -211.80226 -211.80226 18.644345 -40.546906 -0.14922041 96.629163 -211.80226 0 314600 -211.80289 -211.80289 0.85144383 -1.8133984 0.6236006 3.7441293 -211.80289 0 314700 -211.80292 -211.80292 0.22802749 0.37794371 0.2604404 0.045698374 -211.80292 0 314800 -211.80292 -211.80292 -0.040095903 -0.15684587 0.30556052 -0.26900236 -211.80292 0 314900 -211.80292 -211.80292 0.22360707 0.13379088 0.21408906 0.32294126 -211.80292 0 315000 -211.80292 -211.80292 0.011152348 0.01445427 0.0036080075 0.015394768 -211.80292 0 315100 -211.80292 -211.80292 0.014263518 0.0094537065 0.019874995 0.013461851 -211.80292 0 315198 -211.80292 -211.80292 0.00043225505 0.000113483 -4.6583826e-05 0.001229866 -211.80292 0 Loop time of 20.1796 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 = -211.802256062 -211.802924352 -211.802924352 Force two-norm initial, final = 0.334524 4.86346e-06 Force max component initial, final = 0.3032 3.85876e-06 Final line search alpha, max atom move = 1 3.85876e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.425 | 18.425 | 18.425 | 0.0 | 91.30 Neigh | 0.59156 | 0.59156 | 0.59156 | 0.0 | 2.93 Comm | 0.29195 | 0.29195 | 0.29195 | 0.0 | 1.45 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.01 Other | | 0.8696 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 315198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315198 -211.77776 -211.77776 10.253644 -29.31266 0.15064221 59.922951 -211.77776 0 315200 -211.77779 -211.77779 7.3567399 11.614314 8.6960134 1.7598925 -211.77779 0 315300 -211.77805 -211.77805 2.5011354 3.4456923 3.3869344 0.67077932 -211.77805 0 315400 -211.77806 -211.77806 -0.025347862 -0.092617962 -0.071666456 0.088240831 -211.77806 0 315500 -211.77806 -211.77806 -0.11768696 -0.097343165 -0.074577862 -0.18113986 -211.77806 0 315600 -211.77806 -211.77806 -0.045051865 -0.037122844 -0.037229559 -0.060803193 -211.77806 0 315700 -211.77806 -211.77806 -0.0079665923 -0.023649956 -0.027817333 0.027567512 -211.77806 0 315800 -211.77806 -211.77806 -2.9198055e-05 -4.7513753e-05 3.7017871e-05 -7.7098281e-05 -211.77806 0 315894 -211.77806 -211.77806 -1.3653663e-05 -2.4590046e-05 -1.9717437e-05 3.3464938e-06 -211.77806 0 Loop time of 21.537 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 = -211.777764896 -211.778056309 -211.778056309 Force two-norm initial, final = 0.213397 1.10234e-07 Force max component initial, final = 0.188053 7.71831e-08 Final line search alpha, max atom move = 1 7.71831e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.053 | 20.053 | 20.053 | 0.0 | 93.11 Neigh | 0.33293 | 0.33293 | 0.33293 | 0.0 | 1.55 Comm | 0.36329 | 0.36329 | 0.36329 | 0.0 | 1.69 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.7863 | | | 3.65 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: 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 = 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 : 315894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315894 -211.76574 -211.76574 4.3994581 -15.787963 -0.61140235 29.59774 -211.76574 0 315900 -211.76579 -211.76579 0.39670983 1.2342859 0.41911562 -0.46327204 -211.76579 0 316000 -211.76581 -211.76581 -0.090222839 -0.14591045 0.040114084 -0.16487215 -211.76581 0 316100 -211.76581 -211.76581 0.20453173 0.11924874 0.19499184 0.29935462 -211.76581 0 316200 -211.76581 -211.76581 0.026804543 0.020564377 0.011988952 0.047860299 -211.76581 0 316300 -211.76581 -211.76581 -0.0031488352 6.5923813e-05 -0.0015681098 -0.0079443196 -211.76581 0 316400 -211.76581 -211.76581 -0.00097198217 -0.0018714117 -0.0025596225 0.0015150877 -211.76581 0 316500 -211.76581 -211.76581 0.0027369149 0.0027114483 0.0019820465 0.0035172499 -211.76581 0 316600 -211.76581 -211.76581 0.01187604 0.012010426 0.011875507 0.011742188 -211.76581 0 316674 -211.76581 -211.76581 -0.00067394948 -0.00088230777 -0.00037090348 -0.0007686372 -211.76581 0 Loop time of 23.7509 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.765738625 -211.765813968 -211.765813968 Force two-norm initial, final = 0.107398 5.82857e-06 Force max component initial, final = 0.0928932 2.76938e-06 Final line search alpha, max atom move = 1 2.76938e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.113 | 22.113 | 22.113 | 0.0 | 93.10 Neigh | 0.073056 | 0.073056 | 0.073056 | 0.0 | 0.31 Comm | 0.51732 | 0.51732 | 0.51732 | 0.0 | 2.18 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.01 Other | | 1.046 | | | 4.40 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: 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 = 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 : 316674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316674 -211.76642 -211.76642 -2.279086 -3.5976074 -1.139251 -2.1003997 -211.76642 0 316700 -211.76642 -211.76642 -0.23682272 -0.48783332 -0.63132083 0.40868601 -211.76642 0 316800 -211.76642 -211.76642 0.042389487 0.035293247 0.049242814 0.0426324 -211.76642 0 316900 -211.76642 -211.76642 -0.018495721 0.070693598 0.052234962 -0.17841572 -211.76642 0 317000 -211.76642 -211.76642 -0.0013864893 -0.0011085065 -0.00035087514 -0.0027000862 -211.76642 0 317100 -211.76642 -211.76642 2.2208669e-05 -5.9490923e-06 -5.6334706e-07 7.3138447e-05 -211.76642 0 317200 -211.76642 -211.76642 4.2521093e-08 -3.113439e-07 4.1049973e-07 2.8407454e-08 -211.76642 0 317220 -211.76642 -211.76642 -4.4866286e-09 -3.7037375e-09 -6.6779683e-11 -9.6893685e-09 -211.76642 0 Loop time of 16.6012 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.766416226 -211.766421537 -211.766421537 Force two-norm initial, final = 0.0147627 4.20463e-11 Force max component initial, final = 0.0112916 3.04111e-11 Final line search alpha, max atom move = 1 3.04111e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.592 | 15.592 | 15.592 | 0.0 | 93.92 Neigh | 0.0085111 | 0.0085111 | 0.0085111 | 0.0 | 0.05 Comm | 0.17644 | 0.17644 | 0.17644 | 0.0 | 1.06 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.01 Other | | 0.8223 | | | 4.95 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317220 -211.7798 -211.7798 -3.8545384 15.875764 1.1565591 -28.595938 -211.7798 0 317300 -211.77988 -211.77988 -0.14586928 -0.55707574 -0.49320219 0.6126701 -211.77988 0 317400 -211.77988 -211.77988 0.21679806 -0.11428355 0.36195607 0.40272168 -211.77988 0 317500 -211.77988 -211.77988 0.05244209 -0.039929469 0.088690422 0.10856532 -211.77988 0 317600 -211.77988 -211.77988 -0.0027826624 -0.03672907 0.035240601 -0.006859518 -211.77988 0 317700 -211.77988 -211.77988 -0.0016502934 -0.0017806963 -0.0017895149 -0.001380669 -211.77988 0 317800 -211.77988 -211.77988 -1.5182617e-06 8.1221924e-06 -1.7240137e-05 4.5631589e-06 -211.77988 0 317900 -211.77988 -211.77988 -3.9172994e-08 2.3922173e-08 1.9689601e-08 -1.6113075e-07 -211.77988 0 317903 -211.77988 -211.77988 6.5482179e-08 8.6446385e-08 8.4934508e-08 2.5065643e-08 -211.77988 0 Loop time of 20.8189 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.779799745 -211.77988206 -211.77988206 Force two-norm initial, final = 0.105113 5.13911e-10 Force max component initial, final = 0.0897507 2.71296e-10 Final line search alpha, max atom move = 1 2.71296e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.502 | 19.502 | 19.502 | 0.0 | 93.67 Neigh | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.64 Comm | 0.33397 | 0.33397 | 0.33397 | 0.0 | 1.60 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.8491 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 317903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317903 -211.80552 -211.80552 -11.352735 29.43387 0.34069739 -63.832773 -211.80552 0 318000 -211.80584 -211.80584 -0.28676315 -0.33438198 -0.293365 -0.23254248 -211.80584 0 318100 -211.80584 -211.80584 0.034894194 -0.090224787 -0.061553619 0.25646099 -211.80584 0 318200 -211.80584 -211.80584 -0.0016035122 0.0053778363 -0.03644788 0.026259507 -211.80584 0 318300 -211.80584 -211.80584 -0.0227488 -0.013397192 -0.033503618 -0.021345589 -211.80584 0 318400 -211.80584 -211.80584 -8.9980332e-05 -0.00011368875 -1.5698184e-05 -0.00014055407 -211.80584 0 318500 -211.80584 -211.80584 -2.3155256e-07 6.4290057e-07 1.781581e-05 -1.9153368e-05 -211.80584 0 318600 -211.80584 -211.80584 1.716965e-06 2.7115207e-06 2.2774386e-06 1.6193574e-07 -211.80584 0 318700 -211.80584 -211.80584 4.6725574e-09 5.6994059e-09 4.3932781e-09 3.9249882e-09 -211.80584 0 318800 -211.80584 -211.80584 3.0675976e-10 6.9319198e-10 4.5844528e-11 1.8124276e-10 -211.80584 0 318867 -211.80584 -211.80584 2.2567131e-09 5.8754411e-09 3.2794205e-09 -2.3847222e-09 -211.80584 0 Loop time of 29.4528 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.805518818 -211.805838419 -211.805838419 Force two-norm initial, final = 0.224571 2.24837e-11 Force max component initial, final = 0.200336 1.84363e-11 Final line search alpha, max atom move = 1 1.84363e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.239 | 27.239 | 27.239 | 0.0 | 92.48 Neigh | 0.27312 | 0.27312 | 0.27312 | 0.0 | 0.93 Comm | 0.5905 | 0.5905 | 0.5905 | 0.0 | 2.00 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0021532 | 0.0021532 | 0.0021532 | 0.0 | 0.01 Other | | 1.348 | | | 4.58 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: 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 = 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 : 318867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318867 -211.8431 -211.8431 -17.007044 42.762345 0.77801311 -94.56149 -211.8431 0 318900 -211.84373 -211.84373 -0.91934647 -2.4901769 -2.8341409 2.5662784 -211.84373 0 319000 -211.84377 -211.84377 0.49000971 0.13370425 0.57456853 0.76175634 -211.84377 0 319100 -211.84377 -211.84377 0.070065609 0.0028603227 0.12616318 0.081173321 -211.84377 0 319200 -211.84377 -211.84377 0.14431601 0.22867866 0.033564107 0.17070526 -211.84377 0 319300 -211.84377 -211.84377 -0.044655025 -0.07967812 -0.020495857 -0.033791098 -211.84377 0 319400 -211.84377 -211.84377 -0.0025303545 -0.0012841838 -0.0018521567 -0.004454723 -211.84377 0 319500 -211.84377 -211.84377 -8.631645e-05 -9.1360452e-05 -8.6302695e-05 -8.1286203e-05 -211.84377 0 319600 -211.84377 -211.84377 6.5574509e-08 1.2171424e-07 3.9018481e-07 -3.1517552e-07 -211.84377 0 319700 -211.84377 -211.84377 3.6621068e-08 2.5710322e-07 5.9809584e-08 -2.070496e-07 -211.84377 0 319758 -211.84377 -211.84377 -4.8787544e-09 -6.6139621e-09 -5.7981711e-09 -2.2241299e-09 -211.84377 0 Loop time of 27.4494 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 = -211.843098833 -211.843772705 -211.843772705 Force two-norm initial, final = 0.331312 2.92227e-11 Force max component initial, final = 0.296747 2.07499e-11 Final line search alpha, max atom move = 1 2.07499e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.624 | 25.624 | 25.624 | 0.0 | 93.35 Neigh | 0.36268 | 0.36268 | 0.36268 | 0.0 | 1.32 Comm | 0.48385 | 0.48385 | 0.48385 | 0.0 | 1.76 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0019858 | 0.0019858 | 0.0019858 | 0.0 | 0.01 Other | | 0.9762 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 319758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319758 -211.89162 -211.89162 -20.572959 54.303833 3.48567 -119.50838 -211.89162 0 319800 -211.89267 -211.89267 2.1583097 0.14607965 7.5718449 -1.2429955 -211.89267 0 319900 -211.89274 -211.89274 0.49757452 0.39507754 0.39827773 0.6993683 -211.89274 0 320000 -211.89274 -211.89274 0.64259264 0.44928375 0.57306726 0.90542691 -211.89274 0 320100 -211.89274 -211.89274 0.36950342 0.48414091 0.094697017 0.52967233 -211.89274 0 320200 -211.89274 -211.89274 -0.012308862 0.08258356 -0.2275715 0.10806136 -211.89274 0 320300 -211.89274 -211.89274 0.051416474 0.068492817 0.032643871 0.053112735 -211.89274 0 320400 -211.89274 -211.89274 -0.0012932945 0.057849724 0.026811365 -0.088540972 -211.89274 0 320500 -211.89274 -211.89274 -0.0006793568 -0.02997127 -0.0069670082 0.034900208 -211.89274 0 320568 -211.89274 -211.89274 -6.18226e-05 0.00017779659 -0.00022851712 -0.00013474727 -211.89274 0 Loop time of 25.2586 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.891621012 -211.892740915 -211.892740915 Force two-norm initial, final = 0.419288 1.05119e-06 Force max component initial, final = 0.374982 7.16936e-07 Final line search alpha, max atom move = 1 7.16936e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.165 | 23.165 | 23.165 | 0.0 | 91.71 Neigh | 0.56504 | 0.56504 | 0.56504 | 0.0 | 2.24 Comm | 0.3994 | 0.3994 | 0.3994 | 0.0 | 1.58 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 0.01 Other | | 1.127 | | | 4.46 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: 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 = 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 : 320568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320568 -211.94973 -211.94973 -22.208461 66.191885 6.3039234 -139.12119 -211.94973 0 320600 -211.95114 -211.95114 2.9252508 1.0496731 19.374421 -11.648342 -211.95114 0 320700 -211.95129 -211.95129 -0.9510126 -0.60111245 -2.3144801 0.062554699 -211.95129 0 320800 -211.9513 -211.9513 -0.31859115 0.040793309 0.31081276 -1.3073795 -211.9513 0 320900 -211.95131 -211.95131 -0.40866294 -1.3769058 0.094380551 0.056536447 -211.95131 0 321000 -211.95131 -211.95131 2.6461909e-05 0.034302833 -0.016069864 -0.018153583 -211.95131 0 321100 -211.95131 -211.95131 -0.036887096 -0.11609049 -0.041308712 0.046737914 -211.95131 0 321200 -211.95131 -211.95131 0.0086002297 0.0059222307 0.013516315 0.0063621433 -211.95131 0 321300 -211.95131 -211.95131 -4.0047064e-05 -0.00037109023 0.00030210543 -5.1156398e-05 -211.95131 0 321400 -211.95131 -211.95131 -1.5124297e-06 -1.5351374e-06 -1.6334282e-06 -1.3687235e-06 -211.95131 0 321483 -211.95131 -211.95131 8.404771e-10 1.3494874e-09 1.5571335e-09 -3.8518962e-10 -211.95131 0 Loop time of 28.8694 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.949733247 -211.951311628 -211.951311628 Force two-norm initial, final = 0.492402 5.31152e-11 Force max component initial, final = 0.436443 1.41941e-11 Final line search alpha, max atom move = 1 1.41941e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.942 | 25.942 | 25.942 | 0.0 | 89.86 Neigh | 1.2398 | 1.2398 | 1.2398 | 0.0 | 4.29 Comm | 0.51849 | 0.51849 | 0.51849 | 0.0 | 1.80 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.022456 | 0.022456 | 0.022456 | 0.0 | 0.08 Other | | 1.146 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 321483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321483 -212.01566 -212.01566 -26.912526 69.665761 8.5966185 -158.99996 -212.01566 0 321500 -212.01736 -212.01736 -3.0642147 -6.1733431 -3.747416 0.72811514 -212.01736 0 321600 -212.01767 -212.01767 1.4165072 0.63266337 2.3871198 1.2297384 -212.01767 0 321700 -212.0177 -212.0177 0.0026419127 1.3012083 -0.49092773 -0.80235482 -212.0177 0 321800 -212.0177 -212.0177 0.058527504 0.14398724 -0.25292482 0.28452008 -212.0177 0 321900 -212.0177 -212.0177 0.025102805 -0.0019380245 0.025603295 0.051643146 -212.0177 0 322000 -212.0177 -212.0177 0.061894159 0.070738037 -0.020506579 0.13545102 -212.0177 0 322100 -212.0177 -212.0177 0.041473149 0.051649711 -0.036546088 0.10931582 -212.0177 0 322200 -212.0177 -212.0177 0.001374453 0.00081546938 0.00063602934 0.0026718604 -212.0177 0 322300 -212.0177 -212.0177 5.3793737e-06 8.395598e-06 -3.7731121e-06 1.1515635e-05 -212.0177 0 322400 -212.0177 -212.0177 -1.7300535e-07 -3.0777666e-07 -1.0290284e-08 -2.0094912e-07 -212.0177 0 322500 -212.0177 -212.0177 5.9914369e-10 3.0816218e-09 -1.1281769e-09 -1.5601376e-10 -212.0177 0 322566 -212.0177 -212.0177 6.6852347e-11 2.1043494e-09 -2.5857908e-09 6.8199842e-10 -212.0177 0 Loop time of 33.8781 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.015659822 -212.01769828 -212.01769828 Force two-norm initial, final = 0.554917 1.07283e-11 Force max component initial, final = 0.498711 8.10923e-12 Final line search alpha, max atom move = 1 8.10923e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.961 | 30.961 | 30.961 | 0.0 | 91.39 Neigh | 0.92491 | 0.92491 | 0.92491 | 0.0 | 2.73 Comm | 0.59164 | 0.59164 | 0.59164 | 0.0 | 1.75 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.022728 | 0.022728 | 0.022728 | 0.0 | 0.07 Other | | 1.377 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 322566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322566 -212.08703 -212.08703 -29.303579 71.565888 10.522085 -169.99871 -212.08703 0 322600 -212.08925 -212.08925 -1.1951226 18.212669 1.8238248 -23.621862 -212.08925 0 322700 -212.08938 -212.08938 -1.7238872 -2.7682138 -0.52987883 -1.873569 -212.08938 0 322800 -212.0894 -212.0894 -2.1142926 -2.9108826 -1.7074232 -1.7245719 -212.0894 0 322900 -212.08941 -212.08941 -0.06818657 0.06305717 -0.34949778 0.0818809 -212.08941 0 323000 -212.08941 -212.08941 -0.0077599656 0.006565838 -0.025055881 -0.0047898543 -212.08941 0 323087 -212.08941 -212.08941 0.024395839 0.022346401 0.023026806 0.027814309 -212.08941 0 Loop time of 17.1626 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.087033053 -212.089414879 -212.089414879 Force two-norm initial, final = 0.589947 0.000136164 Force max component initial, final = 0.533092 8.72399e-05 Final line search alpha, max atom move = 1 8.72399e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.35 | 14.35 | 14.35 | 0.0 | 83.61 Neigh | 1.9267 | 1.9267 | 1.9267 | 0.0 | 11.23 Comm | 0.25447 | 0.25447 | 0.25447 | 0.0 | 1.48 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.01 Other | | 0.6297 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 158 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 : 323087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323087 -212.16073 -212.16073 -31.80324 67.621474 12.374304 -175.4055 -212.16073 0 323100 -212.16273 -212.16273 -1.2478494 0.58330783 -5.3950851 1.068229 -212.16273 0 323200 -212.16328 -212.16328 0.66682772 -0.5479519 2.5784068 -0.029971781 -212.16328 0 323300 -212.16329 -212.16329 0.11252155 0.097282095 0.13679997 0.10348259 -212.16329 0 323400 -212.16329 -212.16329 0.17134974 0.27490756 0.24476809 -0.0056264366 -212.16329 0 323500 -212.16329 -212.16329 -0.01880059 -0.021867554 -0.015216257 -0.019317959 -212.16329 0 323600 -212.16329 -212.16329 0.039794197 0.026851873 0.01961859 0.072912128 -212.16329 0 323674 -212.16329 -212.16329 -0.0091981779 -0.017049835 0.0092865939 -0.019831293 -212.16329 0 Loop time of 18.6479 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 = -212.160731611 -212.163292287 -212.163292287 Force two-norm initial, final = 0.60164 8.78315e-05 Force max component initial, final = 0.549921 6.21879e-05 Final line search alpha, max atom move = 1 6.21879e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 88.33 Neigh | 1.0324 | 1.0324 | 1.0324 | 0.0 | 5.54 Comm | 0.2744 | 0.2744 | 0.2744 | 0.0 | 1.47 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.01 Other | | 0.8683 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 323674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323674 -212.23318 -212.23318 -30.920367 59.236543 16.138615 -168.13626 -212.23318 0 323700 -212.23539 -212.23539 0.28193086 -0.37293933 3.1941724 -1.9754405 -212.23539 0 323800 -212.23565 -212.23565 0.14126499 0.73658879 -0.29846283 -0.014330988 -212.23565 0 323900 -212.23565 -212.23565 -0.64336784 -1.346018 0.12546951 -0.70955504 -212.23565 0 324000 -212.23565 -212.23565 -0.015461335 -0.016823212 -0.011799969 -0.017760823 -212.23565 0 324100 -212.23565 -212.23565 0.0086675008 0.0081772638 0.0064282978 0.011396941 -212.23565 0 324200 -212.23565 -212.23565 1.6879066e-05 1.9863145e-05 1.8842666e-05 1.1931388e-05 -212.23565 0 324300 -212.23565 -212.23565 1.5832757e-05 2.4209246e-05 2.6261921e-05 -2.9728959e-06 -212.23565 0 324400 -212.23565 -212.23565 1.7694988e-08 -6.7614155e-08 -1.7359178e-08 1.380583e-07 -212.23565 0 324477 -212.23565 -212.23565 8.3466663e-10 -5.1308798e-10 -7.1435564e-09 1.0160644e-08 -212.23565 0 Loop time of 25.092 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 = -212.233176683 -212.235653728 -212.235653728 Force two-norm initial, final = 0.572085 4.42396e-11 Force max component initial, final = 0.527006 3.18548e-11 Final line search alpha, max atom move = 1 3.18548e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.876 | 22.876 | 22.876 | 0.0 | 91.17 Neigh | 0.76777 | 0.76777 | 0.76777 | 0.0 | 3.06 Comm | 0.51364 | 0.51364 | 0.51364 | 0.0 | 2.05 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 0.9324 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324477 -212.30028 -212.30028 -27.606068 45.93976 22.414808 -151.17277 -212.30028 0 324500 -212.30194 -212.30194 -17.962847 -5.3443373 -23.230782 -25.313422 -212.30194 0 324600 -212.30234 -212.30234 1.1893246 -6.7389944 4.6775361 5.629432 -212.30234 0 324700 -212.3024 -212.3024 -0.053795335 -0.062305103 -0.15278799 0.053707092 -212.3024 0 324800 -212.3024 -212.3024 -0.087999514 -0.12671818 -0.056980877 -0.08029948 -212.3024 0 324900 -212.3024 -212.3024 0.020915264 -0.11518039 0.012860733 0.16506545 -212.3024 0 325000 -212.3024 -212.3024 0.033400357 0.056576734 0.031457826 0.012166511 -212.3024 0 325100 -212.3024 -212.3024 -0.0010392232 0.0013100596 -0.00064719037 -0.0037805388 -212.3024 0 325200 -212.3024 -212.3024 -0.00031323977 -0.0018732591 0.00093855557 -5.0157474e-06 -212.3024 0 325300 -212.3024 -212.3024 -8.5747505e-08 -3.3446306e-07 -3.9073419e-07 4.6795474e-07 -212.3024 0 Loop time of 26.3773 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 = -212.300276558 -212.302398003 -212.302398003 Force two-norm initial, final = 0.510544 1.26375e-08 Force max component initial, final = 0.473725 2.67752e-09 Final line search alpha, max atom move = 1 2.67752e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 90.15 Neigh | 1.1646 | 1.1646 | 1.1646 | 0.0 | 4.42 Comm | 0.48123 | 0.48123 | 0.48123 | 0.0 | 1.82 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.03855 | 0.03855 | 0.03855 | 0.0 | 0.15 Other | | 0.9141 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 152 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 : 325300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325300 -212.35782 -212.35782 -22.695254 28.34973 30.479183 -126.91468 -212.35782 0 325400 -212.35928 -212.35928 5.9048797 4.5898819 8.0333738 5.0913834 -212.35928 0 325500 -212.35933 -212.35933 -0.36092384 -0.34607186 -0.6872477 -0.049451962 -212.35933 0 325600 -212.35933 -212.35933 -0.055676513 -0.23239952 0.33456212 -0.26919214 -212.35933 0 325700 -212.35933 -212.35933 0.056116991 -0.21359866 0.30927212 0.072677519 -212.35933 0 325800 -212.35933 -212.35933 0.013013094 0.037250219 -0.00076860194 0.0025576658 -212.35933 0 325900 -212.35933 -212.35933 0.0089143586 0.023910274 -0.0026803734 0.0055131755 -212.35933 0 326000 -212.35933 -212.35933 0.0097636505 0.01152331 -0.0076315986 0.02539924 -212.35933 0 326100 -212.35933 -212.35933 1.4749539e-06 8.7264596e-06 -3.7985415e-06 -5.0305639e-07 -212.35933 0 326200 -212.35933 -212.35933 3.8708091e-09 -6.971892e-08 -5.7941912e-08 1.3927326e-07 -212.35933 0 326274 -212.35933 -212.35933 1.8131748e-09 5.6545678e-09 9.8387766e-09 -1.005382e-08 -212.35933 0 Loop time of 30.714 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 = -212.357818535 -212.359332772 -212.359332772 Force two-norm initial, final = 0.427566 4.85791e-11 Force max component initial, final = 0.397621 3.1505e-11 Final line search alpha, max atom move = 1 3.1505e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.7 | 27.7 | 27.7 | 0.0 | 90.19 Neigh | 1.0891 | 1.0891 | 1.0891 | 0.0 | 3.55 Comm | 0.52215 | 0.52215 | 0.52215 | 0.0 | 1.70 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.01 Other | | 1.4 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326274 -212.40179 -212.40179 -19.34517 7.9744236 37.030685 -103.04062 -212.40179 0 326300 -212.40256 -212.40256 -6.6970257 -0.93226753 -7.9653678 -11.193442 -212.40256 0 326400 -212.4027 -212.4027 -0.13302392 -0.36380024 0.42573038 -0.46100191 -212.4027 0 326500 -212.40271 -212.40271 -0.56112808 -0.27573716 -0.78876906 -0.61887802 -212.40271 0 326600 -212.40271 -212.40271 0.15867121 0.079504004 0.18150913 0.2150005 -212.40271 0 326700 -212.40271 -212.40271 0.0033445299 0.014781127 0.0056828626 -0.0104304 -212.40271 0 326800 -212.40271 -212.40271 0.0031866333 -0.0028067843 -0.021352769 0.033719454 -212.40271 0 326829 -212.40271 -212.40271 0.0001248092 0.00034118223 0.00033372679 -0.00030048142 -212.40271 0 Loop time of 17.9525 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40178548 -212.402712736 -212.402712736 Force two-norm initial, final = 0.350431 4.5948e-06 Force max component initial, final = 0.322775 1.082e-06 Final line search alpha, max atom move = 1 1.082e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.972 | 15.972 | 15.972 | 0.0 | 88.97 Neigh | 0.95166 | 0.95166 | 0.95166 | 0.0 | 5.30 Comm | 0.31932 | 0.31932 | 0.31932 | 0.0 | 1.78 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.01 Other | | 0.7076 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 326829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326829 -212.42955 -212.42955 -12.218351 -16.805112 43.796529 -63.646469 -212.42955 0 326900 -212.42992 -212.42992 -2.4951678 -3.1681637 -0.39667078 -3.9206689 -212.42992 0 327000 -212.42993 -212.42993 -0.05108151 -0.80445127 0.88548193 -0.23427519 -212.42993 0 327100 -212.42994 -212.42994 -0.27646009 -0.19041559 -0.37111246 -0.26785223 -212.42994 0 327200 -212.42994 -212.42994 -0.35917488 -0.18851643 -0.46443602 -0.42457219 -212.42994 0 327300 -212.42994 -212.42994 -0.0019849535 0.0084177748 -0.0097204164 -0.0046522189 -212.42994 0 327400 -212.42994 -212.42994 4.3659048e-06 -8.4149655e-05 -2.0617266e-05 0.00011786464 -212.42994 0 327500 -212.42994 -212.42994 -5.7515621e-08 2.6458581e-06 -5.6679762e-06 2.8495712e-06 -212.42994 0 327600 -212.42994 -212.42994 2.1833788e-06 2.0166879e-06 1.624007e-06 2.9094417e-06 -212.42994 0 327700 -212.42994 -212.42994 -1.0423733e-08 -7.6576071e-09 -1.5594058e-08 -8.0195328e-09 -212.42994 0 327782 -212.42994 -212.42994 1.2650574e-09 2.6111872e-09 1.2765743e-09 -9.2589318e-11 -212.42994 0 Loop time of 29.7793 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 = -212.429554964 -212.429936995 -212.429936995 Force two-norm initial, final = 0.251326 9.69082e-12 Force max component initial, final = 0.199347 8.17837e-12 Final line search alpha, max atom move = 1 8.17837e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.18 | 27.18 | 27.18 | 0.0 | 91.27 Neigh | 1.0267 | 1.0267 | 1.0267 | 0.0 | 3.45 Comm | 0.44454 | 0.44454 | 0.44454 | 0.0 | 1.49 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0020447 | 0.0020447 | 0.0020447 | 0.0 | 0.01 Other | | 1.125 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 327782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327782 -212.44006 -212.44006 -1.5799097 -37.372824 50.134881 -17.501786 -212.44006 0 327800 -212.44012 -212.44012 1.6073156 3.2927222 0.75154896 0.77767554 -212.44012 0 327900 -212.44013 -212.44013 -0.12824462 -0.96539438 0.3836918 0.19696871 -212.44013 0 328000 -212.44013 -212.44013 0.072128143 -0.18266359 0.24177565 0.15727237 -212.44013 0 328100 -212.44013 -212.44013 0.0077997495 -0.018852116 0.074991612 -0.032740247 -212.44013 0 328200 -212.44013 -212.44013 -0.010907847 -0.08190359 0.086464891 -0.037284841 -212.44013 0 328300 -212.44013 -212.44013 0.00030347776 -3.6587128e-05 0.00071513323 0.00023188719 -212.44013 0 328400 -212.44013 -212.44013 1.3916884e-06 2.6108242e-06 2.4311827e-06 -8.6694181e-07 -212.44013 0 328500 -212.44013 -212.44013 -1.5260458e-08 2.6108562e-07 2.4036548e-07 -5.4723247e-07 -212.44013 0 328600 -212.44013 -212.44013 -5.3771208e-09 -5.9744678e-09 -6.2055723e-09 -3.9513223e-09 -212.44013 0 328700 -212.44013 -212.44013 -6.1471233e-10 -1.6119613e-09 8.2736445e-10 -1.0595402e-09 -212.44013 0 328797 -212.44013 -212.44013 -4.7932105e-10 -1.2917457e-10 -8.6238431e-10 -4.4640428e-10 -212.44013 0 Loop time of 30.843 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 = -212.440056007 -212.440131646 -212.440131646 Force two-norm initial, final = 0.204081 3.25917e-12 Force max component initial, final = 0.157015 2.70027e-12 Final line search alpha, max atom move = 1 2.70027e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.796 | 28.796 | 28.796 | 0.0 | 93.36 Neigh | 0.26187 | 0.26187 | 0.26187 | 0.0 | 0.85 Comm | 0.50232 | 0.50232 | 0.50232 | 0.0 | 1.63 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0021987 | 0.0021987 | 0.0021987 | 0.0 | 0.01 Other | | 1.28 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 328797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328797 -212.43421 -212.43421 3.3190064 -59.885319 54.562744 15.279595 -212.43421 0 328800 -212.43426 -212.43426 -0.82342628 -3.6850813 -1.7213933 2.9361958 -212.43426 0 328900 -212.43429 -212.43429 -0.058771881 -0.24211686 0.076463031 -0.010661811 -212.43429 0 329000 -212.43429 -212.43429 0.068046157 -0.022318339 0.078568208 0.1478886 -212.43429 0 329100 -212.43429 -212.43429 0.057299234 -0.003322264 0.069691099 0.10552887 -212.43429 0 329200 -212.43429 -212.43429 0.0057726483 0.0062737101 0.016771721 -0.0057274861 -212.43429 0 329228 -212.43429 -212.43429 -0.0042846059 -0.016203768 -0.0026367803 0.0059867307 -212.43429 0 Loop time of 13.2935 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.434212914 -212.434286099 -212.434286099 Force two-norm initial, final = 0.258449 7.53769e-05 Force max component initial, final = 0.18755 5.07622e-05 Final line search alpha, max atom move = 1 5.07622e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 94.04 Neigh | 0.098515 | 0.098515 | 0.098515 | 0.0 | 0.74 Comm | 0.1771 | 0.1771 | 0.1771 | 0.0 | 1.33 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.5159 | | | 3.88 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: 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 = 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 : 329228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329228 -212.41486 -212.41486 7.117439 -76.8994 54.501677 43.75004 -212.41486 0 329300 -212.4151 -212.4151 -0.51999284 -0.10300905 -0.48847119 -0.96849828 -212.4151 0 329400 -212.41511 -212.41511 -0.079895271 -0.07084702 -0.14645309 -0.022385704 -212.41511 0 329500 -212.41511 -212.41511 0.0039352619 -0.021240944 -0.021009847 0.054056577 -212.41511 0 329600 -212.41511 -212.41511 -0.012245542 -0.015130444 -0.009475576 -0.012130607 -212.41511 0 329700 -212.41511 -212.41511 -0.00032882798 -0.0045688598 0.0017109351 0.0018714407 -212.41511 0 329800 -212.41511 -212.41511 1.7089051e-05 2.1244089e-05 8.5232016e-05 -5.5208954e-05 -212.41511 0 329848 -212.41511 -212.41511 -4.9422283e-08 -6.2908757e-07 -9.6977685e-07 1.4505976e-06 -212.41511 0 Loop time of 19.1145 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 = -212.414857144 -212.415105626 -212.415105626 Force two-norm initial, final = 0.326902 1.00361e-08 Force max component initial, final = 0.240839 4.54272e-09 Final line search alpha, max atom move = 1 4.54272e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.614 | 17.614 | 17.614 | 0.0 | 92.15 Neigh | 0.36915 | 0.36915 | 0.36915 | 0.0 | 1.93 Comm | 0.33186 | 0.33186 | 0.33186 | 0.0 | 1.74 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.7976 | | | 4.17 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: 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 = 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 : 329848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329848 -212.38698 -212.38698 8.4439682 -3.1724436 -28.801077 57.305425 -212.38698 0 329900 -212.38732 -212.38732 2.3018464 -0.68482641 4.0519936 3.5383719 -212.38732 0 330000 -212.38733 -212.38733 -0.70536191 -2.2720338 -1.7322958 1.8882439 -212.38733 0 330100 -212.38733 -212.38733 -0.34212246 -0.74221954 -0.13667836 -0.14746948 -212.38733 0 330200 -212.38733 -212.38733 0.0095290286 0.0052663258 0.020841249 0.0024795107 -212.38733 0 330300 -212.38733 -212.38733 0.038243477 0.075126874 -0.0042192162 0.043822773 -212.38733 0 330400 -212.38733 -212.38733 0.0024100828 0.0062649238 -0.00079202597 0.0017573507 -212.38733 0 330500 -212.38733 -212.38733 -0.005104359 0.0019988752 -0.010901847 -0.006410105 -212.38733 0 330600 -212.38733 -212.38733 4.3708737e-05 0.00039510676 0.00027409212 -0.00053807266 -212.38733 0 330700 -212.38733 -212.38733 3.6193361e-06 1.330036e-05 -5.4281652e-06 2.9858137e-06 -212.38733 0 330755 -212.38733 -212.38733 -2.9260336e-09 3.5260593e-08 -3.6709739e-08 -7.3289549e-09 -212.38733 0 Loop time of 27.7457 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 = -212.386975762 -212.387332919 -212.387332919 Force two-norm initial, final = 0.205829 2.92832e-10 Force max component initial, final = 0.179483 1.14996e-10 Final line search alpha, max atom move = 1 1.14996e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.909 | 25.909 | 25.909 | 0.0 | 93.38 Neigh | 0.2426 | 0.2426 | 0.2426 | 0.0 | 0.87 Comm | 0.51201 | 0.51201 | 0.51201 | 0.0 | 1.85 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 0.01 Other | | 1.08 | | | 3.89 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: 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 = 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 : 330755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330755 -212.35302 -212.35302 12.722301 -85.892799 48.611494 75.448207 -212.35302 0 330800 -212.35359 -212.35359 5.7005885 9.5146918 3.1242366 4.462837 -212.35359 0 330900 -212.35364 -212.35364 0.10519715 0.1222903 -0.0020675044 0.19536865 -212.35364 0 331000 -212.35364 -212.35364 -0.41000919 -0.51532693 -0.27750642 -0.43719422 -212.35364 0 331100 -212.35364 -212.35364 0.039110819 0.096920062 0.075606182 -0.055193786 -212.35364 0 331200 -212.35364 -212.35364 0.00047448144 0.00046305997 0.00032285094 0.00063753341 -212.35364 0 331300 -212.35364 -212.35364 7.4662172e-06 1.6547292e-05 -5.0223396e-06 1.0873699e-05 -212.35364 0 331400 -212.35364 -212.35364 3.148865e-08 1.7920268e-08 4.4729401e-08 3.1816282e-08 -212.35364 0 331466 -212.35364 -212.35364 1.0761226e-09 3.9819233e-09 1.5757037e-09 -2.3292594e-09 -212.35364 0 Loop time of 22.033 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.353017751 -212.353637842 -212.353637842 Force two-norm initial, final = 0.392805 1.73939e-11 Force max component initial, final = 0.269035 1.24781e-11 Final line search alpha, max atom move = 1 1.24781e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.292 | 20.292 | 20.292 | 0.0 | 92.10 Neigh | 0.47854 | 0.47854 | 0.47854 | 0.0 | 2.17 Comm | 0.3928 | 0.3928 | 0.3928 | 0.0 | 1.78 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 0.8673 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 331466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331466 -212.3147 -212.3147 17.069571 -86.368347 47.288775 90.288286 -212.3147 0 331500 -212.31543 -212.31543 -1.9345552 4.5030619 -1.5554188 -8.7513087 -212.31543 0 331600 -212.31547 -212.31547 1.1405828 0.52918223 0.052313646 2.8402525 -212.31547 0 331700 -212.31547 -212.31547 0.024483826 0.59780412 0.059849887 -0.58420253 -212.31547 0 331800 -212.31548 -212.31548 0.052637996 0.30789977 0.059356408 -0.20934219 -212.31548 0 331900 -212.31548 -212.31548 0.011373739 0.20467782 -0.015002774 -0.15555382 -212.31548 0 332000 -212.31548 -212.31548 0.013451906 0.0231224 0.036051014 -0.018817696 -212.31548 0 332100 -212.31548 -212.31548 -0.043232051 -0.052014449 -0.063237957 -0.014443748 -212.31548 0 332200 -212.31548 -212.31548 -0.0024748132 0.0072436874 -0.01273396 -0.0019341673 -212.31548 0 332269 -212.31548 -212.31548 -1.4785149e-05 -3.3303288e-05 -5.3667026e-06 -5.6854556e-06 -212.31548 0 Loop time of 25.0057 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.3146951 -212.31547574 -212.31547574 Force two-norm initial, final = 0.422969 1.86042e-07 Force max component initial, final = 0.282831 1.04373e-07 Final line search alpha, max atom move = 0.5 5.21867e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.125 | 23.125 | 23.125 | 0.0 | 92.48 Neigh | 0.47491 | 0.47491 | 0.47491 | 0.0 | 1.90 Comm | 0.24234 | 0.24234 | 0.24234 | 0.0 | 0.97 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.022203 | 0.022203 | 0.022203 | 0.0 | 0.09 Other | | 1.141 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 332269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332269 -212.27601 -212.27601 14.583675 -87.894925 41.938542 89.707406 -212.27601 0 332300 -212.27673 -212.27673 5.4981454 -0.9899331 12.154002 5.3303676 -212.27673 0 332400 -212.27676 -212.27676 -2.2570731 -0.75672322 -3.4428394 -2.5716566 -212.27676 0 332500 -212.27678 -212.27678 1.0438886 1.4933087 0.62643964 1.0119175 -212.27678 0 332600 -212.27678 -212.27678 -0.21288642 -0.12456955 -0.23502786 -0.27906185 -212.27678 0 332700 -212.27678 -212.27678 -0.027528339 -0.16294485 0.10711822 -0.026758383 -212.27678 0 332800 -212.27678 -212.27678 0.0036534733 0.0065777925 0.015961982 -0.011579354 -212.27678 0 332900 -212.27678 -212.27678 -0.0034241051 0.0044084402 -0.010921655 -0.0037591006 -212.27678 0 333000 -212.27678 -212.27678 -0.00037187907 -0.00087709514 0.00064156476 -0.00088010683 -212.27678 0 333100 -212.27678 -212.27678 -8.9288897e-08 -9.148021e-07 -1.73545e-06 2.3823854e-06 -212.27678 0 333200 -212.27678 -212.27678 2.9736164e-09 -8.5471455e-09 5.3523707e-09 1.2115624e-08 -212.27678 0 333300 -212.27678 -212.27678 4.4405651e-10 5.4372427e-12 6.6944735e-10 6.5728494e-10 -212.27678 0 333400 -212.27678 -212.27678 -1.1573155e-09 -1.2623646e-09 -8.7663412e-10 -1.3329479e-09 -212.27678 0 333423 -212.27678 -212.27678 -8.2804927e-10 -6.9890922e-10 -6.5083353e-10 -1.1344051e-09 -212.27678 0 Loop time of 36.2484 on 1 procs for 1154 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 = -212.276010978 -212.276778699 -212.276778699 Force two-norm initial, final = 0.419469 4.81831e-12 Force max component initial, final = 0.281045 3.55347e-12 Final line search alpha, max atom move = 1 3.55347e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.751 | 33.751 | 33.751 | 0.0 | 93.11 Neigh | 0.4775 | 0.4775 | 0.4775 | 0.0 | 1.32 Comm | 0.56777 | 0.56777 | 0.56777 | 0.0 | 1.57 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.06 Other | | 1.429 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333423 -212.24029 -212.24029 16.43636 -74.697227 36.136816 87.869492 -212.24029 0 333500 -212.24092 -212.24092 -1.9590343 0.039611078 -2.7174796 -3.1992345 -212.24092 0 333600 -212.24095 -212.24095 -0.13166257 0.90006101 -0.21961887 -1.0754299 -212.24095 0 333700 -212.24095 -212.24095 -0.015234264 -0.013726321 -0.10221837 0.070241898 -212.24095 0 333800 -212.24095 -212.24095 0.00077650265 -0.17171821 0.20250514 -0.028457427 -212.24095 0 333900 -212.24095 -212.24095 0.073455613 0.13029493 0.0054705344 0.084601377 -212.24095 0 333962 -212.24095 -212.24095 -0.00139916 -8.058743e-05 -0.0014711542 -0.0026457383 -212.24095 0 Loop time of 17.9305 on 1 procs for 539 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.240285465 -212.240951889 -212.240951889 Force two-norm initial, final = 0.383128 1.17358e-05 Force max component initial, final = 0.275318 8.28876e-06 Final line search alpha, max atom move = 1 8.28876e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 89.86 Neigh | 0.65801 | 0.65801 | 0.65801 | 0.0 | 3.67 Comm | 0.30737 | 0.30737 | 0.30737 | 0.0 | 1.71 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.12 Other | | 0.8312 | | | 4.64 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: 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 = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333962 -212.21009 -212.21009 12.915961 -62.300776 30.325056 70.723603 -212.21009 0 334000 -212.21054 -212.21054 1.5226794 2.0651705 2.1609616 0.34190595 -212.21054 0 334100 -212.21056 -212.21056 -0.46547893 -0.9837646 0.01279678 -0.42546897 -212.21056 0 334200 -212.21056 -212.21056 -0.29235838 -0.29370171 -0.073430246 -0.50994318 -212.21056 0 334300 -212.21056 -212.21056 -0.19770256 -0.68280242 -0.052617501 0.14231226 -212.21056 0 334400 -212.21056 -212.21056 -0.0050407992 -0.0051753052 -0.0048701295 -0.005076963 -212.21056 0 334500 -212.21056 -212.21056 0.0026719867 0.0024846753 0.0032099635 0.0023213214 -212.21056 0 334600 -212.21056 -212.21056 -0.00070369803 -0.0011877307 -0.0021125483 0.0011891849 -212.21056 0 334700 -212.21056 -212.21056 -2.647863e-06 -6.2592139e-05 -8.4324211e-05 0.00013897276 -212.21056 0 334800 -212.21056 -212.21056 2.2947373e-08 4.7870039e-08 -5.7321533e-09 2.6704232e-08 -212.21056 0 334859 -212.21056 -212.21056 -7.1670797e-10 4.4492632e-09 -4.6387458e-09 -1.9606413e-09 -212.21056 0 Loop time of 29.0751 on 1 procs for 897 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.210091131 -212.210559368 -212.210559368 Force two-norm initial, final = 0.314137 2.47876e-11 Force max component initial, final = 0.22162 1.45354e-11 Final line search alpha, max atom move = 1 1.45354e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.049 | 27.049 | 27.049 | 0.0 | 93.03 Neigh | 0.44968 | 0.44968 | 0.44968 | 0.0 | 1.55 Comm | 0.38619 | 0.38619 | 0.38619 | 0.0 | 1.33 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.043291 | 0.043291 | 0.043291 | 0.0 | 0.15 Other | | 1.146 | | | 3.94 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: 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 = 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 : 334859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334859 -212.18745 -212.18745 9.9580558 -45.380463 21.102943 54.151688 -212.18745 0 334900 -212.1877 -212.1877 0.267077 -0.21200528 -0.51042127 1.5236576 -212.1877 0 335000 -212.18771 -212.18771 0.052783896 -0.18652108 0.54977444 -0.20490167 -212.18771 0 335100 -212.18771 -212.18771 0.22613585 0.23724735 0.05811519 0.38304501 -212.18771 0 335200 -212.18771 -212.18771 0.00710222 0.017380066 0.0087391075 -0.0048125136 -212.18771 0 335300 -212.18771 -212.18771 -0.0015450594 0.0072011222 -0.012790907 0.00095460695 -212.18771 0 335368 -212.18771 -212.18771 -0.0026564133 -0.0065015546 -0.0021012102 0.00063352483 -212.18771 0 Loop time of 16.7908 on 1 procs for 509 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.187445772 -212.187709077 -212.187709077 Force two-norm initial, final = 0.234074 2.16312e-05 Force max component initial, final = 0.169706 2.03799e-05 Final line search alpha, max atom move = 1 2.03799e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 92.63 Neigh | 0.43926 | 0.43926 | 0.43926 | 0.0 | 2.62 Comm | 0.22309 | 0.22309 | 0.22309 | 0.0 | 1.33 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0021424 | 0.0021424 | 0.0021424 | 0.0 | 0.01 Other | | 0.5734 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 45 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 : 335368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335368 -212.17365 -212.17365 7.2011649 -25.14215 11.972157 34.773488 -212.17365 0 335400 -212.17375 -212.17375 1.9255138 8.7938628 -1.2963436 -1.7209777 -212.17375 0 335500 -212.17375 -212.17375 -0.019948674 -0.83949606 0.9775275 -0.19787746 -212.17375 0 335600 -212.17375 -212.17375 -0.070651353 0.35603464 -0.2898074 -0.2781813 -212.17375 0 335700 -212.17375 -212.17375 0.04855138 -0.11870699 -0.10244103 0.36680216 -212.17375 0 335800 -212.17375 -212.17375 0.013345637 -0.0019235564 0.013677604 0.028282865 -212.17375 0 335866 -212.17375 -212.17375 -0.0081460888 -0.0053801132 -0.010870558 -0.0081875953 -212.17375 0 Loop time of 16.1863 on 1 procs for 498 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 = -212.173649303 -212.173752616 -212.173752616 Force two-norm initial, final = 0.141534 5.25605e-05 Force max component initial, final = 0.108984 3.40696e-05 Final line search alpha, max atom move = 1 3.40696e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 91.75 Neigh | 0.25819 | 0.25819 | 0.25819 | 0.0 | 1.60 Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 1.24 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.01 Other | | 0.8752 | | | 5.41 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: 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 = 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 : 335866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335866 -212.16946 -212.16946 3.3379102 -5.0399401 3.6097286 11.443942 -212.16946 0 335900 -212.16947 -212.16947 0.87310249 0.99785923 0.80404528 0.81740297 -212.16947 0 336000 -212.16947 -212.16947 0.04510903 0.043753514 0.016956661 0.074616914 -212.16947 0 336100 -212.16947 -212.16947 0.035127926 -0.062314386 0.021032229 0.14666594 -212.16947 0 336200 -212.16947 -212.16947 0.018350039 0.0293625 0.0018240349 0.023863583 -212.16947 0 336300 -212.16947 -212.16947 -0.00073176241 0.0032128668 -0.00581461 0.00040645593 -212.16947 0 336400 -212.16947 -212.16947 -7.4225153e-06 4.0454121e-05 2.3501158e-05 -8.6222825e-05 -212.16947 0 336445 -212.16947 -212.16947 2.584849e-07 4.2121125e-06 1.6225973e-06 -5.059255e-06 -212.16947 0 Loop time of 18.7396 on 1 procs for 579 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.169455946 -212.169470151 -212.169470151 Force two-norm initial, final = 0.041689 6.13336e-08 Force max component initial, final = 0.0358684 1.5857e-08 Final line search alpha, max atom move = 1 1.5857e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 93.39 Neigh | 0.073314 | 0.073314 | 0.073314 | 0.0 | 0.39 Comm | 0.29674 | 0.29674 | 0.29674 | 0.0 | 1.58 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.8676 | | | 4.63 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: 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 : 336445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336445 -212.17506 -212.17506 -4.0702862 6.576603 -5.1011982 -13.686263 -212.17506 0 336500 -212.17508 -212.17508 0.28197937 0.59483106 0.72406582 -0.47295877 -212.17508 0 336600 -212.17508 -212.17508 0.033845179 -0.010261092 0.018414077 0.093382552 -212.17508 0 336700 -212.17508 -212.17508 0.012367833 0.0032700385 -0.00066554256 0.034499003 -212.17508 0 336800 -212.17508 -212.17508 0.022659284 0.029241084 0.012908815 0.025827953 -212.17508 0 336900 -212.17508 -212.17508 9.427506e-06 2.2902178e-05 -2.5344185e-06 7.9147586e-06 -212.17508 0 337000 -212.17508 -212.17508 -4.8204178e-09 7.9964302e-08 -1.1290522e-07 1.8479661e-08 -212.17508 0 337076 -212.17508 -212.17508 2.7120599e-08 4.2317728e-08 6.8960021e-09 3.2148068e-08 -212.17508 0 Loop time of 20.3504 on 1 procs for 631 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 = -212.175062579 -212.175081597 -212.175081597 Force two-norm initial, final = 0.0511765 1.6842e-10 Force max component initial, final = 0.0428974 1.32631e-10 Final line search alpha, max atom move = 1 1.32631e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.947 | 18.947 | 18.947 | 0.0 | 93.11 Neigh | 0.11505 | 0.11505 | 0.11505 | 0.0 | 0.57 Comm | 0.36637 | 0.36637 | 0.36637 | 0.0 | 1.80 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.01 Other | | 0.9196 | | | 4.52 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: 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 = 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 : 337076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337076 -212.19019 -212.19019 -7.8291613 26.331408 -13.318831 -36.500061 -212.19019 0 337100 -212.19029 -212.19029 0.79030361 -0.99938627 1.6659195 1.7043776 -212.19029 0 337200 -212.19031 -212.19031 -0.30988497 -0.54841323 -0.20671839 -0.17452327 -212.19031 0 337300 -212.19031 -212.19031 -0.15901199 -0.25765189 -0.13965415 -0.079729922 -212.19031 0 337400 -212.19031 -212.19031 0.048536478 0.027070744 0.019259404 0.099279287 -212.19031 0 337500 -212.19031 -212.19031 -5.3366203e-05 -0.0030709882 0.0035851552 -0.00067426558 -212.19031 0 337600 -212.19031 -212.19031 1.1296124e-06 9.9650963e-06 6.2518617e-07 -7.2014453e-06 -212.19031 0 337700 -212.19031 -212.19031 6.7694796e-10 -1.4349904e-08 2.3875696e-08 -7.4949481e-09 -212.19031 0 337800 -212.19031 -212.19031 7.8083042e-10 -8.0104398e-09 1.394488e-09 8.9584431e-09 -212.19031 0 337839 -212.19031 -212.19031 -1.1129299e-09 5.1737381e-10 1.793068e-09 -5.6492314e-09 -212.19031 0 Loop time of 24.7287 on 1 procs for 763 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.190191303 -212.190306844 -212.190306844 Force two-norm initial, final = 0.149104 2.02895e-11 Force max component initial, final = 0.1144 1.77068e-11 Final line search alpha, max atom move = 1 1.77068e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.926 | 22.926 | 22.926 | 0.0 | 92.71 Neigh | 0.36633 | 0.36633 | 0.36633 | 0.0 | 1.48 Comm | 0.37189 | 0.37189 | 0.37189 | 0.0 | 1.50 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.021989 | 0.021989 | 0.021989 | 0.0 | 0.09 Other | | 1.042 | | | 4.21 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: 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 = 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 : 337839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337839 -212.21406 -212.21406 -9.6714405 46.236129 -21.091861 -54.158589 -212.21406 0 337900 -212.21433 -212.21433 0.88264821 0.13636205 2.5323068 -0.020724189 -212.21433 0 338000 -212.21434 -212.21434 -0.48777124 -0.47963409 -0.54259573 -0.44108392 -212.21434 0 338100 -212.21434 -212.21434 -0.32590562 0.47146826 -0.42474072 -1.0244444 -212.21434 0 338200 -212.21434 -212.21434 0.19420178 0.044654906 0.49855732 0.03939312 -212.21434 0 338300 -212.21434 -212.21434 -0.018814549 0.022489998 -0.0029760785 -0.075957567 -212.21434 0 338400 -212.21434 -212.21434 -0.00026418133 4.8222664e-05 -2.8525515e-05 -0.00081224113 -212.21434 0 338440 -212.21434 -212.21434 -7.0315501e-05 -0.00016913029 -0.00019679935 0.00015498313 -212.21434 0 Loop time of 19.6182 on 1 procs for 601 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.214064468 -212.214339791 -212.214339791 Force two-norm initial, final = 0.235779 1.66622e-06 Force max component initial, final = 0.169737 6.16801e-07 Final line search alpha, max atom move = 1 6.16801e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.172 | 18.172 | 18.172 | 0.0 | 92.63 Neigh | 0.39419 | 0.39419 | 0.39419 | 0.0 | 2.01 Comm | 0.46644 | 0.46644 | 0.46644 | 0.0 | 2.38 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.01 Other | | 0.5842 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 338440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338440 -212.24521 -212.24521 -14.691569 59.856471 -28.773581 -75.157596 -212.24521 0 338500 -212.24569 -212.24569 0.022948455 0.033711687 0.48288591 -0.44775223 -212.24569 0 338600 -212.2457 -212.2457 -0.65826873 -0.27095965 -0.87061609 -0.83323046 -212.2457 0 338700 -212.24571 -212.24571 0.055081986 -0.28071812 0.054803366 0.39116071 -212.24571 0 338800 -212.24571 -212.24571 0.28433844 0.13592719 0.39516972 0.3219184 -212.24571 0 338900 -212.24571 -212.24571 0.010606017 0.011440806 0.033686196 -0.013308952 -212.24571 0 339000 -212.24571 -212.24571 0.00087447255 0.0010664966 -0.00035638743 0.0019133085 -212.24571 0 339100 -212.24571 -212.24571 0.00063576083 -0.00093892026 -0.00029220331 0.0031384061 -212.24571 0 339200 -212.24571 -212.24571 5.7188748e-07 6.5437441e-07 1.2944668e-06 -2.3317879e-07 -212.24571 0 339237 -212.24571 -212.24571 3.3544578e-09 2.5772465e-10 3.2373657e-09 6.5682831e-09 -212.24571 0 Loop time of 25.8137 on 1 procs for 797 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.245214448 -212.245708889 -212.245708889 Force two-norm initial, final = 0.318111 1.65603e-10 Force max component initial, final = 0.235534 3.58085e-11 Final line search alpha, max atom move = 0.5 1.79043e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.852 | 23.852 | 23.852 | 0.0 | 92.40 Neigh | 0.23856 | 0.23856 | 0.23856 | 0.0 | 0.92 Comm | 0.52457 | 0.52457 | 0.52457 | 0.0 | 2.03 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.019016 | 0.019016 | 0.019016 | 0.0 | 0.07 Other | | 1.179 | | | 4.57 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: 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 = 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 : 339237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339237 -212.28156 -212.28156 -16.75362 71.958699 -35.409781 -86.809779 -212.28156 0 339300 -212.28221 -212.28221 7.0115803 4.6964332 17.587506 -1.249198 -212.28221 0 339400 -212.28223 -212.28223 -0.023918336 -0.010461145 -0.062550078 0.0012562153 -212.28223 0 339500 -212.28223 -212.28223 -0.048801205 -0.17181024 0.090180165 -0.064773542 -212.28223 0 339600 -212.28223 -212.28223 0.00019381598 -0.00048414141 0.0007629038 0.00030268555 -212.28223 0 339700 -212.28223 -212.28223 6.9081316e-05 7.5407776e-05 6.5222133e-05 6.661404e-05 -212.28223 0 339800 -212.28223 -212.28223 4.0426919e-09 -5.6958957e-08 -5.2128576e-08 1.2121561e-07 -212.28223 0 339900 -212.28223 -212.28223 -1.4073357e-08 -2.200906e-08 -9.1037644e-09 -1.1107246e-08 -212.28223 0 340000 -212.28223 -212.28223 -1.419492e-09 -2.1637645e-09 4.8151967e-10 -2.5762312e-09 -212.28223 0 340077 -212.28223 -212.28223 -9.1601928e-11 3.1381458e-10 -5.7241538e-10 -1.6204991e-11 -212.28223 0 Loop time of 27.2746 on 1 procs for 840 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.281563767 -212.282233758 -212.282233758 Force two-norm initial, final = 0.374679 2.81658e-12 Force max component initial, final = 0.272021 1.79375e-12 Final line search alpha, max atom move = 1 1.79375e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.238 | 25.238 | 25.238 | 0.0 | 92.53 Neigh | 0.37558 | 0.37558 | 0.37558 | 0.0 | 1.38 Comm | 0.42636 | 0.42636 | 0.42636 | 0.0 | 1.56 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 1.232 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340077 -212.32041 -212.32041 -16.501555 80.304982 -41.038962 -88.770684 -212.32041 0 340100 -212.32103 -212.32103 6.5802136 9.564687 0.27564082 9.9003131 -212.32103 0 340200 -212.32116 -212.32116 1.6558965 2.2405386 0.99209611 1.7350546 -212.32116 0 340300 -212.32116 -212.32116 -0.12257897 -0.29766052 0.51513113 -0.58520753 -212.32116 0 340400 -212.32117 -212.32117 0.084172231 -0.27309851 0.17099823 0.35461698 -212.32117 0 340500 -212.32117 -212.32117 0.16602405 0.12624872 0.10052412 0.27129931 -212.32117 0 340600 -212.32117 -212.32117 0.023200862 0.057444163 0.01756842 -0.0054099964 -212.32117 0 340700 -212.32117 -212.32117 0.00081808097 0.006677033 0.0080348503 -0.01225764 -212.32117 0 340800 -212.32117 -212.32117 0.012052048 0.012747777 0.01324374 0.010164627 -212.32117 0 340812 -212.32117 -212.32117 -0.00020797007 -0.0049736499 0.0040732608 0.00027647889 -212.32117 0 Loop time of 24.4532 on 1 procs for 735 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.320406469 -212.32116558 -212.32116558 Force two-norm initial, final = 0.401036 2.11486e-05 Force max component initial, final = 0.278132 1.55762e-05 Final line search alpha, max atom move = 1 1.55762e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.133 | 22.133 | 22.133 | 0.0 | 90.51 Neigh | 1.2411 | 1.2411 | 1.2411 | 0.0 | 5.08 Comm | 0.21378 | 0.21378 | 0.21378 | 0.0 | 0.87 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.01 Other | | 0.8638 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 116 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 : 340812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340812 -212.35831 -212.35831 -15.572146 84.644979 -45.080535 -86.280883 -212.35831 0 340900 -212.35901 -212.35901 -3.2477942 -4.5123731 -2.3055382 -2.9254712 -212.35901 0 341000 -212.35905 -212.35905 0.071807284 0.43198363 0.1760894 -0.39265117 -212.35905 0 341100 -212.35905 -212.35905 0.19977142 0.10867188 0.35194478 0.13869761 -212.35905 0 341200 -212.35905 -212.35905 0.0027948854 0.014143933 -0.014466909 0.0087076321 -212.35905 0 341300 -212.35905 -212.35905 0.0091392531 0.010165475 -0.0088396261 0.02609191 -212.35905 0 341400 -212.35905 -212.35905 0.0010572746 0.00058193266 -0.00014240283 0.002732294 -212.35905 0 341500 -212.35905 -212.35905 -0.00027392758 0.00093287212 -0.0018793001 0.00012464529 -212.35905 0 341600 -212.35905 -212.35905 -7.5897612e-09 -8.9428841e-10 -6.6468756e-09 -1.522812e-08 -212.35905 0 341700 -212.35905 -212.35905 3.6525942e-09 4.6407086e-09 2.795898e-09 3.5211761e-09 -212.35905 0 341800 -212.35905 -212.35905 -3.5218524e-09 3.9938932e-09 -8.6299283e-09 -5.9295221e-09 -212.35905 0 341900 -212.35905 -212.35905 5.3689136e-10 5.6668694e-10 2.5576211e-10 7.8822503e-10 -212.35905 0 341918 -212.35905 -212.35905 -2.8087077e-10 -2.6468718e-10 -4.1069211e-10 -1.6723301e-10 -212.35905 0 Loop time of 37.1768 on 1 procs for 1106 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 = -212.358309004 -212.359050725 -212.359050725 Force two-norm initial, final = 0.408371 2.01531e-12 Force max component initial, final = 0.270299 1.28675e-12 Final line search alpha, max atom move = 1 1.28675e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.199 | 33.199 | 33.199 | 0.0 | 89.30 Neigh | 1.8396 | 1.8396 | 1.8396 | 0.0 | 4.95 Comm | 0.70933 | 0.70933 | 0.70933 | 0.0 | 1.91 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.01 Other | | 1.426 | | | 3.84 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: 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 = 186 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 : 341918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341918 -212.3913 -212.3913 -13.74694 81.451875 -47.504044 -75.188652 -212.3913 0 342000 -212.39186 -212.39186 0.54840902 1.921333 -1.3126029 1.036497 -212.39186 0 342100 -212.39188 -212.39188 0.23662706 -0.0065360961 1.2264971 -0.51007983 -212.39188 0 342200 -212.39188 -212.39188 -0.15182139 0.055001949 -0.45338123 -0.057084886 -212.39188 0 342300 -212.39188 -212.39188 -0.029082603 -0.027737683 -0.011815724 -0.047694401 -212.39188 0 342400 -212.39188 -212.39188 -0.00089265587 -0.0015512612 -0.00043450681 -0.00069219962 -212.39188 0 342500 -212.39188 -212.39188 -0.0017290958 -0.0093764501 -0.005737845 0.0099270078 -212.39188 0 342600 -212.39188 -212.39188 -0.00015050354 0.00031750557 -0.00084161443 7.2598247e-05 -212.39188 0 342700 -212.39188 -212.39188 -0.00030060413 -0.00031884815 -0.0018022809 0.0012193167 -212.39188 0 342800 -212.39188 -212.39188 4.7485233e-07 4.8873413e-07 4.5040458e-07 4.8541829e-07 -212.39188 0 342900 -212.39188 -212.39188 6.6453637e-09 1.861981e-08 -1.0775036e-08 1.2091317e-08 -212.39188 0 342997 -212.39188 -212.39188 -2.6963992e-10 -3.9693249e-10 8.9960264e-11 -5.0194754e-10 -212.39188 0 Loop time of 35.1815 on 1 procs for 1079 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.391297883 -212.391881378 -212.391881378 Force two-norm initial, final = 0.38122 3.82095e-12 Force max component initial, final = 0.255143 1.57252e-12 Final line search alpha, max atom move = 1 1.57252e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.63 | 32.63 | 32.63 | 0.0 | 92.75 Neigh | 0.70936 | 0.70936 | 0.70936 | 0.0 | 2.02 Comm | 0.6285 | 0.6285 | 0.6285 | 0.0 | 1.79 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022776 | 0.022776 | 0.022776 | 0.0 | 0.06 Other | | 1.19 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 342997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342997 -212.41518 -212.41518 -7.4957633 73.83928 -47.316503 -49.010067 -212.41518 0 343000 -212.41525 -212.41525 6.8306896 5.748674 21.506666 -6.7632709 -212.41525 0 343100 -212.4155 -212.4155 -2.2794851 -3.0759419 -0.68740889 -3.0751045 -212.4155 0 343200 -212.4155 -212.4155 -0.24191639 -0.060132327 -0.25421897 -0.41139787 -212.4155 0 343300 -212.4155 -212.4155 -0.047276799 0.16083857 -0.084823848 -0.21784512 -212.4155 0 343400 -212.4155 -212.4155 0.0094960037 -0.025309896 -0.029389494 0.083187401 -212.4155 0 343500 -212.4155 -212.4155 0.00092260671 0.010936399 -0.0061639308 -0.0020046482 -212.4155 0 343600 -212.4155 -212.4155 2.2349991e-07 -5.0035204e-06 -5.6376616e-06 1.1311682e-05 -212.4155 0 343700 -212.4155 -212.4155 1.5597195e-07 -4.7427451e-07 9.5584862e-08 8.4660551e-07 -212.4155 0 343800 -212.4155 -212.4155 -6.5393333e-09 -2.5085223e-08 1.0209311e-08 -4.7420884e-09 -212.4155 0 343893 -212.4155 -212.4155 1.794613e-09 3.1064116e-09 -6.9980166e-11 2.3474074e-09 -212.4155 0 Loop time of 29.1733 on 1 procs for 896 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.415179717 -212.415500852 -212.415500852 Force two-norm initial, final = 0.316838 2.91767e-11 Force max component initial, final = 0.231274 9.72583e-12 Final line search alpha, max atom move = 1 9.72583e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.683 | 26.683 | 26.683 | 0.0 | 91.46 Neigh | 0.72396 | 0.72396 | 0.72396 | 0.0 | 2.48 Comm | 0.37144 | 0.37144 | 0.37144 | 0.0 | 1.27 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.018274 | 0.018274 | 0.018274 | 0.0 | 0.06 Other | | 1.376 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 64 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 : 343893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343893 -212.42601 -212.42601 -2.3904071 60.629205 -45.809283 -21.991143 -212.42601 0 343900 -212.42609 -212.42609 0.37734997 0.88034408 0.5062272 -0.25452138 -212.42609 0 344000 -212.42611 -212.42611 0.14148433 0.11501636 0.28351592 0.025920704 -212.42611 0 344100 -212.42611 -212.42611 0.24373364 0.049005616 0.45586815 0.22632716 -212.42611 0 344200 -212.42611 -212.42611 0.025326884 0.042926882 0.019253319 0.013800451 -212.42611 0 344300 -212.42611 -212.42611 0.0039820426 0.0077543204 -0.0029593858 0.0071511932 -212.42611 0 344400 -212.42611 -212.42611 0.0014043349 -0.001585774 0.0042808022 0.0015179765 -212.42611 0 344500 -212.42611 -212.42611 0.0042993485 0.0024097287 0.0082065131 0.0022818036 -212.42611 0 344600 -212.42611 -212.42611 0.0035879648 6.2646359e-05 -0.0048961144 0.015597362 -212.42611 0 344700 -212.42611 -212.42611 5.9607319e-06 -2.0419253e-05 -4.4477169e-06 4.2749165e-05 -212.42611 0 344800 -212.42611 -212.42611 5.9610565e-08 -4.1822829e-07 8.1937964e-07 -2.2231965e-07 -212.42611 0 344840 -212.42611 -212.42611 -3.1220729e-09 3.7627653e-10 -7.6359776e-09 -2.1065175e-09 -212.42611 0 Loop time of 30.4108 on 1 procs for 947 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.426007422 -212.426112631 -212.426112631 Force two-norm initial, final = 0.248403 1.11145e-10 Force max component initial, final = 0.189887 2.68605e-11 Final line search alpha, max atom move = 0.5 1.34303e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.401 | 28.401 | 28.401 | 0.0 | 93.39 Neigh | 0.23744 | 0.23744 | 0.23744 | 0.0 | 0.78 Comm | 0.4722 | 0.4722 | 0.4722 | 0.0 | 1.55 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.07 Other | | 1.277 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 344840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344840 -212.42093 -212.42093 3.0804286 40.365994 -42.895907 11.771198 -212.42093 0 344900 -212.42097 -212.42097 1.0273737 0.49279515 1.1606242 1.4287016 -212.42097 0 345000 -212.42097 -212.42097 0.19620598 -0.017413116 0.21306426 0.39296679 -212.42097 0 345100 -212.42097 -212.42097 0.13415132 0.040789658 0.098655283 0.26300902 -212.42097 0 345200 -212.42097 -212.42097 -0.083485244 -0.25178709 -0.21621892 0.21755028 -212.42097 0 345300 -212.42097 -212.42097 0.014060329 0.018486902 0.018299147 0.005394936 -212.42097 0 345400 -212.42097 -212.42097 -0.012350018 -0.015156135 -0.012414764 -0.009479154 -212.42097 0 345500 -212.42097 -212.42097 0.00089188533 0.00060530947 0.0027401321 -0.00066978558 -212.42097 0 345600 -212.42097 -212.42097 3.1765523e-06 -6.3455922e-06 -4.9648181e-07 1.6371731e-05 -212.42097 0 345605 -212.42097 -212.42097 -6.7281024e-06 7.8925269e-05 -7.5016754e-05 -2.4092822e-05 -212.42097 0 Loop time of 24.5872 on 1 procs for 765 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.42092562 -212.420969642 -212.420969642 Force two-norm initial, final = 0.188426 4.07375e-07 Force max component initial, final = 0.134344 2.47143e-07 Final line search alpha, max atom move = 1 2.47143e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.084 | 23.084 | 23.084 | 0.0 | 93.89 Neigh | 0.031546 | 0.031546 | 0.031546 | 0.0 | 0.13 Comm | 0.26728 | 0.26728 | 0.26728 | 0.0 | 1.09 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.01 Other | | 1.202 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 345605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345605 -212.39857 -212.39857 9.2004043 15.16132 -38.607034 51.046927 -212.39857 0 345700 -212.39881 -212.39881 -1.3891223 -0.080835449 0.30505289 -4.3915843 -212.39881 0 345800 -212.39882 -212.39882 0.22957933 -0.054795678 0.81856427 -0.075030609 -212.39882 0 345900 -212.39882 -212.39882 -0.062685814 -0.23498846 -0.081844813 0.12877583 -212.39882 0 346000 -212.39882 -212.39882 0.00098055353 0.0017086201 0.0063335716 -0.0051005311 -212.39882 0 346100 -212.39882 -212.39882 0.002455214 0.0025087956 0.0030270454 0.001829801 -212.39882 0 346200 -212.39882 -212.39882 0.0020270629 0.0033813268 0.0010554257 0.0016444362 -212.39882 0 346300 -212.39882 -212.39882 0.0018798343 0.0012904532 0.0023750653 0.0019739844 -212.39882 0 346383 -212.39882 -212.39882 -4.167056e-07 -4.2021499e-07 -2.9146679e-06 2.0847661e-06 -212.39882 0 Loop time of 25.4663 on 1 procs for 778 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.398567919 -212.398820199 -212.398820199 Force two-norm initial, final = 0.209063 5.00648e-08 Force max component initial, final = 0.159875 1.01964e-08 Final line search alpha, max atom move = 0.5 5.09819e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.484 | 23.484 | 23.484 | 0.0 | 92.22 Neigh | 0.45892 | 0.45892 | 0.45892 | 0.0 | 1.80 Comm | 0.49558 | 0.49558 | 0.49558 | 0.0 | 1.95 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.09 Other | | 1.005 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 346383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346383 -212.35962 -212.35962 17.501122 -7.4087661 -32.167884 92.080016 -212.35962 0 346400 -212.36021 -212.36021 10.837153 0.048198441 29.916653 2.5466081 -212.36021 0 346500 -212.36036 -212.36036 -0.43129301 0.55735018 -1.5428405 -0.30838873 -212.36036 0 346600 -212.36036 -212.36036 -0.43536253 -0.50042198 0.031469962 -0.83713557 -212.36036 0 346700 -212.36036 -212.36036 0.31138578 0.41533553 0.28372604 0.23509577 -212.36036 0 346800 -212.36036 -212.36036 0.0032479039 0.00067036202 0.010324794 -0.0012514444 -212.36036 0 346900 -212.36036 -212.36036 0.022668236 0.025839606 0.011401809 0.030763293 -212.36036 0 347000 -212.36036 -212.36036 0.00090272796 0.0010427036 0.00075659549 0.0009088848 -212.36036 0 347100 -212.36036 -212.36036 0.0016992203 0.009694071 -0.0054310272 0.00083461716 -212.36036 0 347200 -212.36036 -212.36036 6.2707075e-07 7.3218872e-07 7.3124731e-07 4.1777621e-07 -212.36036 0 347256 -212.36036 -212.36036 5.2615852e-07 5.3634522e-07 4.9096716e-07 5.5116317e-07 -212.36036 0 Loop time of 26.7395 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.359615963 -212.360357332 -212.360357332 Force two-norm initial, final = 0.312595 2.96606e-09 Force max component initial, final = 0.288403 1.72604e-09 Final line search alpha, max atom move = 1 1.72604e-09 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.893 | 24.893 | 24.893 | 0.0 | 93.09 Neigh | 0.42081 | 0.42081 | 0.42081 | 0.0 | 1.57 Comm | 0.40815 | 0.40815 | 0.40815 | 0.0 | 1.53 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 1.015 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 347256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347256 -212.30658 -212.30658 24.174597 -29.459436 -24.075478 126.0587 -212.30658 0 347300 -212.30786 -212.30786 -6.9316316 -5.3661141 -5.2373589 -10.191422 -212.30786 0 347400 -212.30794 -212.30794 -0.30432504 -0.69968585 -1.5326745 1.3193853 -212.30794 0 347500 -212.30795 -212.30795 -0.038714644 0.020913185 -0.20063566 0.063578541 -212.30795 0 347600 -212.30795 -212.30795 -0.0045600129 -0.002463648 -0.020083044 0.0088666537 -212.30795 0 347700 -212.30795 -212.30795 -0.003105581 -0.0029440012 -0.0036612131 -0.0027115289 -212.30795 0 347800 -212.30795 -212.30795 -0.00010129647 -0.00018987704 -6.5677853e-05 -4.8334522e-05 -212.30795 0 347900 -212.30795 -212.30795 -1.1393538e-05 -2.501385e-06 -1.8253414e-05 -1.3425814e-05 -212.30795 0 348000 -212.30795 -212.30795 -1.1242996e-06 -1.0889527e-06 -1.0665361e-06 -1.2174101e-06 -212.30795 0 348032 -212.30795 -212.30795 -3.8080689e-09 -5.5261623e-08 5.2269418e-08 -8.4320018e-09 -212.30795 0 Loop time of 24.2011 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 = -212.306581078 -212.307946026 -212.307946026 Force two-norm initial, final = 0.42114 2.45903e-10 Force max component initial, final = 0.394872 1.73157e-10 Final line search alpha, max atom move = 1 1.73157e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.068 | 22.068 | 22.068 | 0.0 | 91.19 Neigh | 0.51104 | 0.51104 | 0.51104 | 0.0 | 2.11 Comm | 0.47376 | 0.47376 | 0.47376 | 0.0 | 1.96 Output | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.09 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.01 Other | | 1.125 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 82 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 : 348032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348032 -212.24332 -212.24332 30.486721 -47.920745 -17.643541 157.02445 -212.24332 0 348100 -212.24522 -212.24522 1.6455006 4.6021554 1.2414031 -0.90705681 -212.24522 0 348200 -212.24529 -212.24529 -0.41364071 0.86982487 -0.17517615 -1.9355708 -212.24529 0 348300 -212.24529 -212.24529 -0.38152003 0.025656168 -0.53453198 -0.63568428 -212.24529 0 348400 -212.24529 -212.24529 -0.0065683609 -0.01093507 0.0070285633 -0.015798576 -212.24529 0 348500 -212.24529 -212.24529 -0.00012826816 -5.2632485e-05 0.00024228686 -0.00057445884 -212.24529 0 348504 -212.24529 -212.24529 -5.016624e-05 -0.00017244682 -0.00017213884 0.00019408694 -212.24529 0 Loop time of 15.3568 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 = -212.243321815 -212.245294363 -212.245294363 Force two-norm initial, final = 0.527417 2.41987e-06 Force max component initial, final = 0.491949 6.07932e-07 Final line search alpha, max atom move = 1 6.07932e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 87.73 Neigh | 1.0259 | 1.0259 | 1.0259 | 0.0 | 6.68 Comm | 0.22249 | 0.22249 | 0.22249 | 0.0 | 1.45 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.01 Other | | 0.6344 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 348504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348504 -212.1742 -212.1742 31.525328 -61.485452 -12.086743 168.14818 -212.1742 0 348600 -212.17649 -212.17649 -0.60362273 -0.80377474 1.4784672 -2.4855607 -212.17649 0 348700 -212.17654 -212.17654 0.10919954 -0.56136411 -0.18666443 1.0756272 -212.17654 0 348800 -212.17655 -212.17655 -0.21921078 0.44125651 -0.88769994 -0.21118891 -212.17655 0 348900 -212.17655 -212.17655 -0.36547753 -0.18844969 -0.38994114 -0.51804175 -212.17655 0 349000 -212.17655 -212.17655 -0.0085475408 -0.1144063 0.049867794 0.038895885 -212.17655 0 349100 -212.17655 -212.17655 -0.014345173 -0.0021060236 -0.0066391506 -0.034290345 -212.17655 0 349200 -212.17655 -212.17655 -7.7521567e-05 3.4427486e-06 -0.00018024522 -5.5762232e-05 -212.17655 0 349300 -212.17655 -212.17655 -2.1982478e-05 -1.4754367e-05 -1.9120601e-05 -3.2072466e-05 -212.17655 0 349400 -212.17655 -212.17655 -2.1658922e-09 -2.6988752e-09 -3.1145223e-09 -6.8427901e-10 -212.17655 0 349435 -212.17655 -212.17655 -2.1269775e-09 -3.3010714e-09 -1.0840857e-09 -1.9957754e-09 -212.17655 0 Loop time of 29.4494 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 = -212.174201568 -212.176549117 -212.176549117 Force two-norm initial, final = 0.573592 1.52877e-11 Force max component initial, final = 0.526904 1.03492e-11 Final line search alpha, max atom move = 1 1.03492e-11 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.531 | 26.531 | 26.531 | 0.0 | 90.09 Neigh | 1.1987 | 1.1987 | 1.1987 | 0.0 | 4.07 Comm | 0.38613 | 0.38613 | 0.38613 | 0.0 | 1.31 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.018273 | 0.018273 | 0.018273 | 0.0 | 0.06 Other | | 1.315 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 151 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349435 -212.10336 -212.10336 29.606267 -75.207346 -8.5767233 172.60287 -212.10336 0 349500 -212.10572 -212.10572 -0.081036939 -0.34918476 1.0652156 -0.95914165 -212.10572 0 349600 -212.10579 -212.10579 -0.14487554 1.9059555 -1.9143171 -0.42626503 -212.10579 0 349700 -212.1058 -212.1058 -0.34099765 -0.30994119 -0.80885648 0.095804742 -212.1058 0 349800 -212.1058 -212.1058 -0.49850834 -0.75546415 -0.31029737 -0.42976349 -212.1058 0 349900 -212.1058 -212.1058 -0.00031287243 0.0075231811 -0.0022864112 -0.0061753872 -212.1058 0 350000 -212.1058 -212.1058 -5.3451071e-05 9.6653045e-06 -0.00053269339 0.00036267487 -212.1058 0 350100 -212.1058 -212.1058 0.00014834139 -7.9425892e-05 0.00031427172 0.00021017834 -212.1058 0 350200 -212.1058 -212.1058 -4.6786471e-06 -6.1453461e-06 -3.8026844e-06 -4.0879108e-06 -212.1058 0 350222 -212.1058 -212.1058 1.9673354e-08 8.4895931e-08 4.4839923e-08 -7.0715792e-08 -212.1058 0 Loop time of 24.8154 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 = -212.103358858 -212.105799001 -212.105799001 Force two-norm initial, final = 0.602126 3.97465e-10 Force max component initial, final = 0.540984 2.66223e-10 Final line search alpha, max atom move = 1 2.66223e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.596 | 22.596 | 22.596 | 0.0 | 91.06 Neigh | 0.95693 | 0.95693 | 0.95693 | 0.0 | 3.86 Comm | 0.35563 | 0.35563 | 0.35563 | 0.0 | 1.43 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.01 Other | | 0.9047 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 350222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350222 -212.03454 -212.03454 27.492377 -80.199009 -5.6470667 168.32321 -212.03454 0 350300 -212.03678 -212.03678 2.787746 3.2341201 4.5344278 0.59469005 -212.03678 0 350400 -212.03681 -212.03681 0.014958584 0.96246736 -0.53190056 -0.38569105 -212.03681 0 350500 -212.03681 -212.03681 0.33212116 0.37154336 0.56428873 0.0605314 -212.03681 0 350600 -212.03682 -212.03682 0.10754673 0.24515668 0.093957054 -0.016473539 -212.03682 0 350700 -212.03682 -212.03682 -0.052839794 -0.025087173 -0.059499237 -0.073932972 -212.03682 0 350800 -212.03682 -212.03682 -0.0041203985 0.02143873 -0.036912781 0.0031128552 -212.03682 0 350900 -212.03682 -212.03682 0.0055782879 0.0042226553 0.0071120751 0.0054001333 -212.03682 0 351000 -212.03682 -212.03682 0.0071886656 0.017237193 -0.0021191602 0.0064479638 -212.03682 0 351100 -212.03682 -212.03682 0.00011667534 -0.0004079593 0.00061178524 0.00014620007 -212.03682 0 351200 -212.03682 -212.03682 2.8306293e-05 -0.000150202 0.00021269963 2.2421255e-05 -212.03682 0 351300 -212.03682 -212.03682 -1.3810469e-07 2.7502052e-07 -8.8153824e-07 1.9220364e-07 -212.03682 0 351400 -212.03682 -212.03682 5.6304029e-08 9.9593981e-08 1.2507058e-07 -5.5752471e-08 -212.03682 0 351422 -212.03682 -212.03682 1.0425975e-09 5.3267213e-09 6.0703017e-09 -8.2692305e-09 -212.03682 0 Loop time of 36.7724 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.034536223 -212.036815386 -212.036815386 Force two-norm initial, final = 0.595764 4.07181e-11 Force max component initial, final = 0.527689 2.59184e-11 Final line search alpha, max atom move = 1 2.59184e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.866 | 33.866 | 33.866 | 0.0 | 92.10 Neigh | 0.79742 | 0.79742 | 0.79742 | 0.0 | 2.17 Comm | 0.59533 | 0.59533 | 0.59533 | 0.0 | 1.62 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0025666 | 0.0025666 | 0.0025666 | 0.0 | 0.01 Other | | 1.51 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 351422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351422 -211.9709 -211.9709 28.070227 -74.246398 -2.7344963 161.19158 -211.9709 0 351500 -211.97283 -211.97283 0.04189592 0.47214379 -0.48151235 0.13505632 -211.97283 0 351600 -211.97287 -211.97287 -1.7103303 -3.3635689 0.85105161 -2.6184736 -211.97287 0 351700 -211.97288 -211.97288 -0.28454114 -0.49563036 0.10018641 -0.45817949 -211.97288 0 351800 -211.97288 -211.97288 0.0027024039 0.12303255 -0.11203442 -0.0028909191 -211.97288 0 351900 -211.97288 -211.97288 -0.0010270082 -0.0076407631 -0.033150382 0.037710121 -211.97288 0 352000 -211.97288 -211.97288 -3.4723004e-05 -0.00074093163 -0.00034461225 0.00098137487 -211.97288 0 352100 -211.97288 -211.97288 -1.8841951e-06 -5.324294e-06 7.8997058e-07 -1.1182618e-06 -211.97288 0 352200 -211.97288 -211.97288 -4.4812956e-08 1.0951949e-07 -2.1739571e-07 -2.656265e-08 -211.97288 0 352300 -211.97288 -211.97288 -2.8877336e-10 -8.8996116e-10 -4.4413912e-10 4.6778021e-10 -211.97288 0 352315 -211.97288 -211.97288 1.121946e-09 3.1834532e-09 -4.4750715e-10 6.2989184e-10 -211.97288 0 Loop time of 27.8734 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.970899762 -211.972876626 -211.972876626 Force two-norm initial, final = 0.566566 1.08437e-11 Force max component initial, final = 0.505437 9.98684e-12 Final line search alpha, max atom move = 1 9.98684e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.554 | 25.554 | 25.554 | 0.0 | 91.68 Neigh | 0.61038 | 0.61038 | 0.61038 | 0.0 | 2.19 Comm | 0.49702 | 0.49702 | 0.49702 | 0.0 | 1.78 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.01 Other | | 1.21 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 352315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352315 -211.91489 -211.91489 24.391141 -68.492251 -1.2695776 142.93525 -211.91489 0 352400 -211.91641 -211.91641 -5.2764548 -3.3737533 -6.3706149 -6.0849963 -211.91641 0 352500 -211.91642 -211.91642 -0.66777194 -0.48970015 -0.96842077 -0.54519488 -211.91642 0 352600 -211.91642 -211.91642 -0.39015113 -0.34441898 -0.65292795 -0.17310645 -211.91642 0 352700 -211.91642 -211.91642 0.00046580163 0.88077627 -0.39831613 -0.48106274 -211.91642 0 352800 -211.91642 -211.91642 -0.0013123009 0.00043544264 -0.0051321434 0.00075979803 -211.91642 0 352834 -211.91642 -211.91642 -3.1633379e-05 2.1107345e-05 -5.6301622e-05 -5.9705859e-05 -211.91642 0 Loop time of 16.5572 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 = -211.914893442 -211.916423389 -211.916423389 Force two-norm initial, final = 0.505842 1.39007e-06 Force max component initial, final = 0.448288 2.66172e-07 Final line search alpha, max atom move = 1 2.66172e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.924 | 14.924 | 14.924 | 0.0 | 90.13 Neigh | 0.66961 | 0.66961 | 0.66961 | 0.0 | 4.04 Comm | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.91 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Other | | 0.8123 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 352834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352834 -211.86838 -211.86838 21.248432 -56.522139 -0.9844535 121.25189 -211.86838 0 352900 -211.86943 -211.86943 0.18294663 0.97793106 2.4233232 -2.8524144 -211.86943 0 353000 -211.86945 -211.86945 0.69991135 0.65971952 1.0567904 0.38322412 -211.86945 0 353100 -211.86945 -211.86945 -0.34156158 -0.82976962 -0.23839351 0.04347837 -211.86945 0 353200 -211.86945 -211.86945 -0.01894503 -0.014286042 -0.03493834 -0.007610709 -211.86945 0 353300 -211.86945 -211.86945 0.0087447392 0.0072019365 0.008377042 0.010655239 -211.86945 0 353400 -211.86945 -211.86945 0.0064901945 -0.00050888988 0.0086298382 0.011349635 -211.86945 0 353500 -211.86945 -211.86945 -4.9488933e-06 -4.3773768e-05 -0.00017307262 0.00020199971 -211.86945 0 353600 -211.86945 -211.86945 8.406136e-06 1.9329358e-05 1.8264738e-05 -1.2375687e-05 -211.86945 0 353602 -211.86945 -211.86945 -8.3139654e-09 -6.180348e-08 1.6601142e-08 2.0260442e-08 -211.86945 0 Loop time of 23.9345 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.868381191 -211.869451383 -211.869451383 Force two-norm initial, final = 0.426822 9.15371e-09 Force max component initial, final = 0.380354 1.89572e-09 Final line search alpha, max atom move = 0.5 9.4786e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.006 | 22.006 | 22.006 | 0.0 | 91.94 Neigh | 0.44679 | 0.44679 | 0.44679 | 0.0 | 1.87 Comm | 0.45617 | 0.45617 | 0.45617 | 0.0 | 1.91 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.01 Other | | 1.024 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 353602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353602 -211.83277 -211.83277 17.741878 -41.563263 1.3073203 93.481576 -211.83277 0 353700 -211.8334 -211.8334 1.2978958 4.1952546 1.7912478 -2.0928151 -211.8334 0 353800 -211.83341 -211.83341 0.40088253 0.64975702 0.67768753 -0.12479697 -211.83341 0 353900 -211.83341 -211.83341 0.26166095 -0.014689141 0.36966322 0.43000876 -211.83341 0 354000 -211.83341 -211.83341 0.092704575 0.25462863 0.0519962 -0.028511102 -211.83341 0 354100 -211.83341 -211.83341 -0.0065757924 0.0093755603 -0.018069362 -0.011033575 -211.83341 0 354200 -211.83341 -211.83341 0.0059218394 -0.0015038653 0.0067972497 0.012472134 -211.83341 0 354300 -211.83341 -211.83341 -0.0004374577 0.0063602244 -0.00411678 -0.0035558174 -211.83341 0 354381 -211.83341 -211.83341 0.00015351249 4.1606203e-05 0.00015171791 0.00026721336 -211.83341 0 Loop time of 24.2368 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 = -211.832774917 -211.833409387 -211.833409387 Force two-norm initial, final = 0.326541 1.07397e-06 Force max component initial, final = 0.29329 8.38297e-07 Final line search alpha, max atom move = 1 8.38297e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.337 | 22.337 | 22.337 | 0.0 | 92.16 Neigh | 0.52607 | 0.52607 | 0.52607 | 0.0 | 2.17 Comm | 0.30571 | 0.30571 | 0.30571 | 0.0 | 1.26 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.058674 | 0.058674 | 0.058674 | 0.0 | 0.24 Other | | 1.009 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 354381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354381 -211.80896 -211.80896 9.8831232 -29.399013 1.3069138 57.741469 -211.80896 0 354400 -211.80921 -211.80921 1.762602 2.549079 -0.88566259 3.6243897 -211.80921 0 354500 -211.80924 -211.80924 -0.23888106 -0.77705561 -0.73921623 0.79962866 -211.80924 0 354600 -211.80924 -211.80924 0.46422425 0.6417908 0.13253109 0.61835087 -211.80924 0 354700 -211.80925 -211.80925 -0.59655217 0.091319495 -1.1508757 -0.73010026 -211.80925 0 354800 -211.80925 -211.80925 -0.067063586 -0.065356229 -0.091144213 -0.044690318 -211.80925 0 354900 -211.80925 -211.80925 0.0019433022 -0.0073171634 0.0018864107 0.011260659 -211.80925 0 355000 -211.80925 -211.80925 6.6353781e-05 -0.00028749898 0.00020151675 0.00028504358 -211.80925 0 355100 -211.80925 -211.80925 0.00039849189 -0.00026732396 -0.00016342088 0.0016262205 -211.80925 0 355200 -211.80925 -211.80925 -1.4583932e-08 -4.5439352e-07 2.9103349e-07 1.1960823e-07 -211.80925 0 355219 -211.80925 -211.80925 -6.0515573e-07 -5.0796029e-07 -7.3521124e-07 -5.7229565e-07 -211.80925 0 Loop time of 25.6336 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 = -211.808964925 -211.809247088 -211.809247088 Force two-norm initial, final = 0.207289 3.37287e-09 Force max component initial, final = 0.181185 2.30712e-09 Final line search alpha, max atom move = 1 2.30712e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.064 | 24.064 | 24.064 | 0.0 | 93.88 Neigh | 0.19482 | 0.19482 | 0.19482 | 0.0 | 0.76 Comm | 0.38456 | 0.38456 | 0.38456 | 0.0 | 1.50 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.01 Other | | 0.9882 | | | 3.86 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: 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 = 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 : 355219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355219 -211.79745 -211.79745 4.5276711 -15.614402 0.98992359 28.207492 -211.79745 0 355300 -211.79751 -211.79751 0.25037012 1.4373822 -0.08795446 -0.59831741 -211.79751 0 355400 -211.79751 -211.79751 0.069440376 0.038659163 0.044890471 0.1247715 -211.79751 0 355500 -211.79751 -211.79751 0.14035442 0.065855748 0.027413834 0.32779367 -211.79751 0 355600 -211.79751 -211.79751 -0.0045687221 -0.010385851 -0.0040135833 0.00069326845 -211.79751 0 355700 -211.79751 -211.79751 0.0014395842 0.0010185985 0.0019465261 0.0013536279 -211.79751 0 355800 -211.79751 -211.79751 -5.0167704e-06 5.9890329e-06 2.201045e-06 -2.3240389e-05 -211.79751 0 355900 -211.79751 -211.79751 3.4109361e-08 5.0731815e-08 4.5231709e-08 6.3645602e-09 -211.79751 0 356000 -211.79751 -211.79751 4.2033509e-08 -1.1847666e-07 1.1700208e-07 1.2757511e-07 -211.79751 0 356100 -211.79751 -211.79751 1.202285e-08 1.2454442e-08 1.4922834e-08 8.6912741e-09 -211.79751 0 356169 -211.79751 -211.79751 3.0950749e-09 3.8055099e-09 2.5982889e-09 2.8814261e-09 -211.79751 0 Loop time of 29.0145 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.797445878 -211.797514947 -211.797514947 Force two-norm initial, final = 0.103231 1.81742e-11 Force max component initial, final = 0.0885197 1.19433e-11 Final line search alpha, max atom move = 1 1.19433e-11 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.099 | 27.099 | 27.099 | 0.0 | 93.40 Neigh | 0.12724 | 0.12724 | 0.12724 | 0.0 | 0.44 Comm | 0.32278 | 0.32278 | 0.32278 | 0.0 | 1.11 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 0.01 Other | | 1.463 | | | 5.04 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: 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 = 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 : 356169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356169 -211.79846 -211.79846 -2.4568225 -2.4653984 -0.43362307 -4.4714459 -211.79846 0 356200 -211.79847 -211.79847 -0.25185135 -0.47864298 -0.085433216 -0.19147787 -211.79847 0 356300 -211.79847 -211.79847 -0.23304232 -0.35904027 -0.18732297 -0.15276371 -211.79847 0 356400 -211.79847 -211.79847 -0.19587941 -0.10267586 -0.15416274 -0.33079965 -211.79847 0 356500 -211.79847 -211.79847 -0.11989556 -0.079596027 -0.092408502 -0.18768215 -211.79847 0 356600 -211.79847 -211.79847 -0.013516284 -0.011235974 -0.0098117853 -0.019501092 -211.79847 0 356700 -211.79847 -211.79847 -0.014904545 -0.030372208 0.010696147 -0.025037573 -211.79847 0 356800 -211.79847 -211.79847 0.00057965411 0.0065121311 -0.0014062475 -0.0033669212 -211.79847 0 356900 -211.79847 -211.79847 -0.00038314717 -0.00052885967 -1.8922186e-05 -0.00060165965 -211.79847 0 357000 -211.79847 -211.79847 -5.2617976e-06 -4.3921391e-06 -5.6824346e-06 -5.710819e-06 -211.79847 0 357100 -211.79847 -211.79847 -4.6311993e-08 -1.0625565e-07 -3.3540606e-09 -2.9326263e-08 -211.79847 0 357200 -211.79847 -211.79847 -8.7705451e-09 9.5972338e-10 -5.0089503e-08 2.2818144e-08 -211.79847 0 357269 -211.79847 -211.79847 -7.5781065e-09 -9.2325084e-09 -1.3537547e-09 -1.2148056e-08 -211.79847 0 Loop time of 33.2227 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.798462617 -211.798468555 -211.798468555 Force two-norm initial, final = 0.0171653 4.82655e-11 Force max component initial, final = 0.0140327 3.81238e-11 Final line search alpha, max atom move = 1 3.81238e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 94.41 Neigh | 0.045226 | 0.045226 | 0.045226 | 0.0 | 0.14 Comm | 0.43362 | 0.43362 | 0.43362 | 0.0 | 1.31 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.022724 | 0.022724 | 0.022724 | 0.0 | 0.07 Other | | 1.356 | | | 4.08 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: 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357269 -211.81195 -211.81195 -3.8709101 16.913223 0.50166629 -29.02762 -211.81195 0 357300 -211.81203 -211.81203 0.60542731 0.57501035 1.0443328 0.19693879 -211.81203 0 357400 -211.81203 -211.81203 0.13572507 0.28320521 0.13965405 -0.015684046 -211.81203 0 357500 -211.81203 -211.81203 -0.10195353 0.059433549 -0.12654502 -0.23874911 -211.81203 0 357600 -211.81203 -211.81203 -0.013153551 -0.041546256 -0.026245706 0.028331308 -211.81203 0 357700 -211.81203 -211.81203 1.1572626e-05 6.6168185e-05 0.00010319008 -0.00013464038 -211.81203 0 357761 -211.81203 -211.81203 -4.4020435e-05 8.8914239e-07 -5.0002518e-05 -8.294793e-05 -211.81203 0 Loop time of 15.0153 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.811947053 -211.812030587 -211.812030587 Force two-norm initial, final = 0.107772 3.0563e-07 Force max component initial, final = 0.0910954 2.60316e-07 Final line search alpha, max atom move = 1 2.60316e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.87 | 13.87 | 13.87 | 0.0 | 92.37 Neigh | 0.2296 | 0.2296 | 0.2296 | 0.0 | 1.53 Comm | 0.31638 | 0.31638 | 0.31638 | 0.0 | 2.11 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.01 Other | | 0.5978 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 357761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357761 -211.83762 -211.83762 -11.326658 29.979949 -0.71182491 -63.248098 -211.83762 0 357800 -211.83791 -211.83791 1.5879137 0.22134605 1.8685225 2.6738726 -211.83791 0 357900 -211.83793 -211.83793 1.1043205 0.65570683 -0.44377571 3.1010304 -211.83793 0 358000 -211.83793 -211.83793 0.45761039 0.13845897 0.15411412 1.0802581 -211.83793 0 358100 -211.83793 -211.83793 -0.19024234 -0.50430095 -0.45372396 0.3872979 -211.83793 0 358200 -211.83794 -211.83794 -0.043297491 0.048459072 -0.056091185 -0.12226036 -211.83794 0 358300 -211.83794 -211.83794 0.044211546 0.066670596 0.045710542 0.0202535 -211.83794 0 358400 -211.83794 -211.83794 -0.022246657 -0.038367718 -0.026538367 -0.0018338863 -211.83794 0 358500 -211.83794 -211.83794 -0.00038149669 -0.0027858629 -0.0028877318 0.0045291047 -211.83794 0 358600 -211.83794 -211.83794 4.572197e-05 -0.0014463583 0.00030310661 0.0012804176 -211.83794 0 358700 -211.83794 -211.83794 0.00017130284 0.00024831036 0.00020388038 6.1717785e-05 -211.83794 0 358790 -211.83794 -211.83794 4.0967889e-08 1.504294e-06 -5.9750423e-08 -1.3216399e-06 -211.83794 0 Loop time of 31.3251 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.837618695 -211.837935453 -211.837935453 Force two-norm initial, final = 0.223558 6.76366e-09 Force max component initial, final = 0.198478 4.71969e-09 Final line search alpha, max atom move = 1 4.71969e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.343 | 29.343 | 29.343 | 0.0 | 93.67 Neigh | 0.46146 | 0.46146 | 0.46146 | 0.0 | 1.47 Comm | 0.46056 | 0.46056 | 0.46056 | 0.0 | 1.47 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.01 Other | | 1.058 | | | 3.38 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: 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 = 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 : 358790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358790 -211.87483 -211.87483 -14.054053 45.446798 1.4461329 -89.05509 -211.87483 0 358800 -211.87532 -211.87532 -27.608934 -20.303173 -60.429813 -2.0938145 -211.87532 0 358900 -211.87547 -211.87547 -1.4648818 -2.3523325 -0.57120415 -1.4711089 -211.87547 0 359000 -211.87548 -211.87548 -0.36484607 -0.46632669 -0.12974383 -0.4984677 -211.87548 0 359100 -211.87548 -211.87548 0.084218419 0.23049562 0.4715359 -0.44937626 -211.87548 0 359200 -211.87548 -211.87548 -0.00090881206 -0.00039232046 0.004347307 -0.0066814227 -211.87548 0 359300 -211.87548 -211.87548 -0.001401968 -0.0086938616 0.00058999216 0.0038979655 -211.87548 0 359400 -211.87548 -211.87548 0.00062089491 0.0014912305 0.00096279639 -0.00059134217 -211.87548 0 359500 -211.87548 -211.87548 5.465239e-07 -1.0458056e-05 2.6555818e-05 -1.4458191e-05 -211.87548 0 359600 -211.87548 -211.87548 -1.1050622e-07 -1.5774767e-07 -1.5730623e-07 -1.6464746e-08 -211.87548 0 359696 -211.87548 -211.87548 1.0550104e-09 7.9917254e-11 1.0979334e-10 2.9753205e-09 -211.87548 0 Loop time of 28.004 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.874827041 -211.875480605 -211.875480605 Force two-norm initial, final = 0.319416 1.18074e-11 Force max component initial, final = 0.279434 9.33667e-12 Final line search alpha, max atom move = 1 9.33667e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.154 | 26.154 | 26.154 | 0.0 | 93.39 Neigh | 0.35266 | 0.35266 | 0.35266 | 0.0 | 1.26 Comm | 0.4288 | 0.4288 | 0.4288 | 0.0 | 1.53 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.08 Other | | 1.046 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 359696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359696 -211.92267 -211.92267 -20.610535 55.215917 0.68378148 -117.7313 -211.92267 0 359700 -211.92327 -211.92327 67.933103 114.24484 38.404466 51.149999 -211.92327 0 359800 -211.92374 -211.92374 0.73439404 8.051073 -0.84571911 -5.0021718 -211.92374 0 359900 -211.92376 -211.92376 0.26031689 0.74285006 1.3893706 -1.35127 -211.92376 0 360000 -211.92376 -211.92376 0.039949236 0.048832384 -0.020536051 0.091551374 -211.92376 0 360100 -211.92376 -211.92376 2.7455756e-05 -8.857401e-06 -0.00039599279 0.00048721746 -211.92376 0 360200 -211.92376 -211.92376 -0.00088379158 -0.0013480978 -0.0015911772 0.00028790029 -211.92376 0 360264 -211.92376 -211.92376 -6.7240331e-07 -1.690964e-05 -2.4864245e-05 3.9756675e-05 -211.92376 0 Loop time of 17.9129 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.922672925 -211.92375983 -211.92375983 Force two-norm initial, final = 0.415077 1.77169e-07 Force max component initial, final = 0.369364 1.24745e-07 Final line search alpha, max atom move = 1 1.24745e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.449 | 16.449 | 16.449 | 0.0 | 91.83 Neigh | 0.56034 | 0.56034 | 0.56034 | 0.0 | 3.13 Comm | 0.19298 | 0.19298 | 0.19298 | 0.0 | 1.08 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.01 Other | | 0.709 | | | 3.96 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: 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 = 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 : 360264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360264 -211.97965 -211.97965 -22.792533 65.99869 2.4400395 -136.81633 -211.97965 0 360300 -211.98109 -211.98109 0.95942855 -1.0583448 2.6925691 1.2440613 -211.98109 0 360400 -211.98117 -211.98117 -0.96515435 -0.60316808 -1.1854334 -1.1068616 -211.98117 0 360500 -211.98117 -211.98117 -0.44547431 -0.50599903 -0.67022775 -0.16019616 -211.98117 0 360600 -211.98117 -211.98117 -0.21858303 -0.31942882 -0.42058246 0.084262191 -211.98117 0 360700 -211.98117 -211.98117 -0.052873715 0.18872938 -0.096636624 -0.2507139 -211.98117 0 360800 -211.98117 -211.98117 -0.031005198 -0.13087815 0.080448465 -0.042585905 -211.98117 0 360900 -211.98117 -211.98117 0.07193335 0.15944809 -0.004140413 0.060492374 -211.98117 0 361000 -211.98117 -211.98117 0.00023549156 0.0031270729 -0.0029999313 0.00057933306 -211.98117 0 361100 -211.98117 -211.98117 5.4269297e-05 0.00079300742 -0.00057550855 -5.4690978e-05 -211.98117 0 361186 -211.98117 -211.98117 5.5996935e-07 6.4555452e-06 -7.7015526e-06 2.9259155e-06 -211.98117 0 Loop time of 28.6514 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.979646203 -211.981173017 -211.981173017 Force two-norm initial, final = 0.485019 3.33275e-08 Force max component initial, final = 0.429167 2.41556e-08 Final line search alpha, max atom move = 1 2.41556e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.106 | 26.106 | 26.106 | 0.0 | 91.12 Neigh | 0.91954 | 0.91954 | 0.91954 | 0.0 | 3.21 Comm | 0.50989 | 0.50989 | 0.50989 | 0.0 | 1.78 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 0.01 Other | | 1.113 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361186 -212.04386 -212.04386 -26.054483 70.781608 5.1474753 -154.09253 -212.04386 0 361200 -212.04543 -212.04543 -17.045803 -21.725748 -60.420709 31.00905 -212.04543 0 361300 -212.04579 -212.04579 -0.27237847 -0.32144083 -0.34195239 -0.15374218 -212.04579 0 361400 -212.0458 -212.0458 -0.032335151 0.07238301 -0.26504535 0.095656882 -212.0458 0 361500 -212.0458 -212.0458 -0.73067865 -1.092907 -0.58189852 -0.51723042 -212.0458 0 361600 -212.0458 -212.0458 -0.074904081 -0.087054717 -0.069535609 -0.068121919 -212.0458 0 361700 -212.0458 -212.0458 -0.007515359 -0.012398275 -0.017098105 0.006950303 -212.0458 0 361800 -212.0458 -212.0458 -0.015192255 -0.032343299 0.0090094848 -0.022242949 -212.0458 0 361900 -212.0458 -212.0458 -0.00028646966 -0.0030406826 0.002060019 0.00012125461 -212.0458 0 362000 -212.0458 -212.0458 -5.1330096e-07 -8.5680116e-06 7.6763697e-06 -6.4826097e-07 -212.0458 0 362100 -212.0458 -212.0458 1.9339391e-08 2.0822316e-08 2.3128779e-08 1.4067078e-08 -212.0458 0 362200 -212.0458 -212.0458 -3.3736381e-10 -1.7551016e-09 -4.0186516e-10 1.1448753e-09 -212.0458 0 362236 -212.0458 -212.0458 -7.9653918e-10 1.5200997e-10 -7.0388379e-10 -1.8377437e-09 -212.0458 0 Loop time of 34.1921 on 1 procs for 1050 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.043862137 -212.045797565 -212.045797565 Force two-norm initial, final = 0.541534 6.24334e-12 Force max component initial, final = 0.483267 5.76462e-12 Final line search alpha, max atom move = 1 5.76462e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.511 | 31.511 | 31.511 | 0.0 | 92.16 Neigh | 0.73887 | 0.73887 | 0.73887 | 0.0 | 2.16 Comm | 0.40827 | 0.40827 | 0.40827 | 0.0 | 1.19 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.043538 | 0.043538 | 0.043538 | 0.0 | 0.13 Other | | 1.49 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 362236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362236 -212.11284 -212.11284 -27.791108 73.467008 6.585502 -163.42583 -212.11284 0 362300 -212.11501 -212.11501 -8.9407832 -8.6980414 -12.325396 -5.798912 -212.11501 0 362400 -212.11506 -212.11506 -0.11528015 -0.18274788 -0.6029921 0.43989953 -212.11506 0 362500 -212.11506 -212.11506 -0.065602953 0.11492636 0.068973216 -0.38070843 -212.11506 0 362600 -212.11506 -212.11506 -0.14383362 -0.0094756374 0.010816481 -0.43284171 -212.11506 0 362700 -212.11506 -212.11506 -0.0036377113 -0.0046933242 0.0062119397 -0.012431749 -212.11506 0 362800 -212.11506 -212.11506 -0.0021855849 -0.0037486573 -0.0020846468 -0.00072345044 -212.11506 0 362900 -212.11506 -212.11506 -0.00039430661 -5.6490908e-05 -0.00070729509 -0.00041913384 -212.11506 0 363000 -212.11506 -212.11506 0.00016812236 0.00016204515 0.00016652484 0.00017579709 -212.11506 0 363100 -212.11506 -212.11506 5.8534796e-07 6.4884723e-07 7.6076176e-07 3.464349e-07 -212.11506 0 363200 -212.11506 -212.11506 5.1496094e-08 5.9611347e-08 2.2029562e-08 7.2847372e-08 -212.11506 0 363280 -212.11506 -212.11506 1.6011915e-09 5.2288064e-09 7.5118096e-10 -1.1764129e-09 -212.11506 0 Loop time of 33.8739 on 1 procs for 1044 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.112835113 -212.115062244 -212.115062244 Force two-norm initial, final = 0.572383 1.71029e-11 Force max component initial, final = 0.512431 1.6387e-11 Final line search alpha, max atom move = 1 1.6387e-11 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.001 | 31.001 | 31.001 | 0.0 | 91.52 Neigh | 0.57614 | 0.57614 | 0.57614 | 0.0 | 1.70 Comm | 0.69068 | 0.69068 | 0.69068 | 0.0 | 2.04 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.018643 | 0.018643 | 0.018643 | 0.0 | 0.06 Other | | 1.587 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 363280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363280 -212.18327 -212.18327 -29.968082 68.364117 8.7482365 -167.0166 -212.18327 0 363300 -212.18533 -212.18533 -0.049723909 -4.1173634 -25.22974 29.197932 -212.18533 0 363400 -212.18559 -212.18559 -1.2194588 2.7490949 -2.0054533 -4.402018 -212.18559 0 363500 -212.18562 -212.18562 0.63634723 -0.42425561 0.67647246 1.6568248 -212.18562 0 363600 -212.18562 -212.18562 0.13806414 0.15923964 0.16187989 0.093072901 -212.18562 0 363700 -212.18562 -212.18562 -0.047089235 -0.011429024 -0.044493688 -0.085344993 -212.18562 0 363800 -212.18562 -212.18562 -0.0099901511 -0.0075998012 -0.0014742338 -0.020896418 -212.18562 0 363900 -212.18562 -212.18562 -0.00017897848 4.8544295e-05 -0.0004461377 -0.00013934203 -212.18562 0 363924 -212.18562 -212.18562 -0.00033637055 -0.00013102804 -0.00064970005 -0.00022838357 -212.18562 0 Loop time of 20.5191 on 1 procs for 644 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.18327437 -212.185617639 -212.185617639 Force two-norm initial, final = 0.576862 2.21454e-06 Force max component initial, final = 0.523577 2.03641e-06 Final line search alpha, max atom move = 1 2.03641e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.433 | 18.433 | 18.433 | 0.0 | 89.83 Neigh | 1.0699 | 1.0699 | 1.0699 | 0.0 | 5.21 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 1.04 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.8005 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 363924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363924 -212.25144 -212.25144 -30.585065 57.981967 10.536285 -160.27345 -212.25144 0 364000 -212.25359 -212.25359 1.1039124 -0.59411793 0.78097393 3.1248813 -212.25359 0 364100 -212.25364 -212.25364 -0.28492673 0.43784173 -1.1782069 -0.11441499 -212.25364 0 364200 -212.25365 -212.25365 -0.1224628 0.54737461 0.021144081 -0.9359071 -212.25365 0 364300 -212.25365 -212.25365 0.024134169 0.0069284418 0.041372961 0.024101105 -212.25365 0 364400 -212.25365 -212.25365 0.007842295 -0.0012873113 0.010052063 0.014762134 -212.25365 0 364500 -212.25365 -212.25365 9.3184243e-05 -0.00032582396 0.00022903519 0.0003763415 -212.25365 0 364600 -212.25365 -212.25365 0.00012505485 7.926699e-05 0.00019968899 9.6208581e-05 -212.25365 0 364700 -212.25365 -212.25365 2.5670992e-05 -2.5447138e-05 -3.495026e-06 0.00010595514 -212.25365 0 364800 -212.25365 -212.25365 -5.1344331e-06 -7.2189855e-06 -6.6305762e-06 -1.5537375e-06 -212.25365 0 364838 -212.25365 -212.25365 -6.715451e-07 -5.3834046e-07 -5.840129e-07 -8.9228193e-07 -212.25365 0 Loop time of 28.2654 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.251441128 -212.253645633 -212.253645633 Force two-norm initial, final = 0.545492 4.81878e-09 Force max component initial, final = 0.502326 2.79719e-09 Final line search alpha, max atom move = 1 2.79719e-09 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.823 | 25.823 | 25.823 | 0.0 | 91.36 Neigh | 0.94739 | 0.94739 | 0.94739 | 0.0 | 3.35 Comm | 0.50046 | 0.50046 | 0.50046 | 0.0 | 1.77 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.01 Other | | 0.9926 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 364838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364838 -212.3132 -212.3132 -26.872469 44.53113 16.046109 -141.19465 -212.3132 0 364900 -212.31489 -212.31489 0.50490924 10.28659 -10.072544 1.3006823 -212.31489 0 365000 -212.31502 -212.31502 3.6172689 1.9268462 3.2958401 5.6291204 -212.31502 0 365100 -212.31503 -212.31503 0.22915568 0.090678468 0.25335519 0.34343338 -212.31503 0 365200 -212.31503 -212.31503 -0.042578383 -0.2721802 0.25054753 -0.10610248 -212.31503 0 365300 -212.31503 -212.31503 0.13705378 0.19055274 0.067937705 0.1526709 -212.31503 0 365400 -212.31503 -212.31503 -0.17684141 -0.13799073 -0.32211044 -0.070423063 -212.31503 0 365500 -212.31503 -212.31503 0.057513204 -0.0012067098 0.08316191 0.090584411 -212.31503 0 365600 -212.31503 -212.31503 0.0010053616 0.00076507983 0.0004150547 0.0018359502 -212.31503 0 365700 -212.31503 -212.31503 -0.00010788696 -0.00049252408 -3.0346263e-05 0.00019920947 -212.31503 0 365800 -212.31503 -212.31503 -1.6642257e-06 -1.3749884e-06 -6.7537484e-09 -3.610935e-06 -212.31503 0 365894 -212.31503 -212.31503 4.710529e-08 4.4606304e-08 3.7815486e-08 5.8894079e-08 -212.31503 0 Loop time of 33.1476 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.31320116 -212.315027498 -212.315027498 Force two-norm initial, final = 0.476225 2.62914e-10 Force max component initial, final = 0.442434 1.84584e-10 Final line search alpha, max atom move = 1 1.84584e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.902 | 29.902 | 29.902 | 0.0 | 90.21 Neigh | 1.1588 | 1.1588 | 1.1588 | 0.0 | 3.50 Comm | 0.38717 | 0.38717 | 0.38717 | 0.0 | 1.17 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0023174 | 0.0023174 | 0.0023174 | 0.0 | 0.01 Other | | 1.697 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 365894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365894 -212.36443 -212.36443 -21.605072 27.091418 22.360163 -114.2668 -212.36443 0 365900 -212.36519 -212.36519 -3.3705896 4.290561 -12.256235 -2.146095 -212.36519 0 366000 -212.36563 -212.36563 -1.1304222 -1.7404632 -0.53942605 -1.1113772 -212.36563 0 366100 -212.36564 -212.36564 -0.062689519 0.53416353 -0.82126103 0.099028941 -212.36564 0 366200 -212.36564 -212.36564 0.2555398 0.14885091 0.096571165 0.52119732 -212.36564 0 366300 -212.36564 -212.36564 0.027384684 0.016526912 0.08493728 -0.019310139 -212.36564 0 366400 -212.36564 -212.36564 0.023683714 0.021009428 0.11331584 -0.063274128 -212.36564 0 366500 -212.36564 -212.36564 0.013241103 0.026981069 0.031369495 -0.018627255 -212.36564 0 366600 -212.36564 -212.36564 0.01934459 0.017430422 0.018948797 0.02165455 -212.36564 0 366700 -212.36564 -212.36564 -5.9625817e-05 -5.7469521e-05 -5.9216039e-05 -6.2191889e-05 -212.36564 0 366800 -212.36564 -212.36564 3.7701251e-08 4.2068505e-08 3.064307e-08 4.0392177e-08 -212.36564 0 366900 -212.36564 -212.36564 -2.505808e-08 -7.7664906e-09 -7.2505149e-08 5.0973993e-09 -212.36564 0 366997 -212.36564 -212.36564 9.9245547e-10 5.5784711e-10 3.1596429e-10 2.103555e-09 -212.36564 0 Loop time of 34.1486 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 = -212.364425736 -212.365643529 -212.365643529 Force two-norm initial, final = 0.382646 1.02361e-11 Force max component initial, final = 0.357984 6.59138e-12 Final line search alpha, max atom move = 1 6.59138e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.192 | 31.192 | 31.192 | 0.0 | 91.34 Neigh | 0.70996 | 0.70996 | 0.70996 | 0.0 | 2.08 Comm | 0.68976 | 0.68976 | 0.68976 | 0.0 | 2.02 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0023823 | 0.0023823 | 0.0023823 | 0.0 | 0.01 Other | | 1.554 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366997 -212.40133 -212.40133 -15.27558 8.2895868 30.969365 -85.085692 -212.40133 0 367000 -212.40149 -212.40149 -14.325276 53.660263 -96.921724 0.28563161 -212.40149 0 367100 -212.40197 -212.40197 -2.0314794 0.042952887 -4.3194262 -1.8179648 -212.40197 0 367200 -212.40198 -212.40198 0.14403893 0.10456674 0.10883028 0.21871976 -212.40198 0 367300 -212.40198 -212.40198 0.045591272 0.047206126 0.070153972 0.019413718 -212.40198 0 367400 -212.40198 -212.40198 0.00074385935 -0.005763588 -0.013189951 0.021185117 -212.40198 0 367500 -212.40198 -212.40198 0.00043781191 0.00084134647 -2.912816e-05 0.00050121744 -212.40198 0 367600 -212.40198 -212.40198 3.7101228e-06 -2.2462666e-05 3.4688979e-05 -1.0959445e-06 -212.40198 0 367617 -212.40198 -212.40198 9.8961899e-07 2.0979205e-06 1.0603476e-07 7.6490175e-07 -212.40198 0 Loop time of 19.5801 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 = -212.401328436 -212.401982885 -212.401982885 Force two-norm initial, final = 0.290387 7.79947e-09 Force max component initial, final = 0.266523 6.57052e-09 Final line search alpha, max atom move = 1 6.57052e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.802 | 17.802 | 17.802 | 0.0 | 90.92 Neigh | 0.71883 | 0.71883 | 0.71883 | 0.0 | 3.67 Comm | 0.35685 | 0.35685 | 0.35685 | 0.0 | 1.82 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.01 Other | | 0.7006 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 367617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367617 -212.42154 -212.42154 -8.3379162 -18.169223 38.326783 -45.171309 -212.42154 0 367700 -212.42174 -212.42174 1.8519507 0.58569677 3.3706654 1.5994898 -212.42174 0 367800 -212.42174 -212.42174 -0.17589262 -0.45079377 0.0053158908 -0.082199982 -212.42174 0 367900 -212.42175 -212.42175 -0.13572605 -0.31841729 -0.11146887 0.022708021 -212.42175 0 368000 -212.42175 -212.42175 -0.019537178 -0.022656523 -0.024502239 -0.01145277 -212.42175 0 368100 -212.42175 -212.42175 0.0025592535 0.00029741219 -0.01292285 0.020303198 -212.42175 0 368200 -212.42175 -212.42175 0.00042404828 0.00013414911 0.00040993814 0.0007280576 -212.42175 0 368300 -212.42175 -212.42175 3.449262e-06 3.2081725e-06 5.3241183e-06 1.8154951e-06 -212.42175 0 368400 -212.42175 -212.42175 1.2903006e-08 1.5327213e-08 1.4929708e-08 8.4520976e-09 -212.42175 0 368473 -212.42175 -212.42175 -1.1137664e-09 -2.581274e-10 6.287932e-10 -3.7119649e-09 -212.42175 0 Loop time of 26.1768 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 = -212.421538792 -212.421745467 -212.421745467 Force two-norm initial, final = 0.196632 1.65054e-11 Force max component initial, final = 0.141481 1.16271e-11 Final line search alpha, max atom move = 1 1.16271e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.262 | 24.262 | 24.262 | 0.0 | 92.69 Neigh | 0.236 | 0.236 | 0.236 | 0.0 | 0.90 Comm | 0.36538 | 0.36538 | 0.36538 | 0.0 | 1.40 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.08 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.09 Other | | 1.27 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 368473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368473 -212.42454 -212.42454 -0.050944377 -37.979821 42.428466 -4.6014784 -212.42454 0 368500 -212.42457 -212.42457 -0.00992016 -0.018201189 0.049232029 -0.06079132 -212.42457 0 368600 -212.42457 -212.42457 0.11727465 0.2079445 0.13174294 0.012136518 -212.42457 0 368700 -212.42457 -212.42457 0.0036946209 -0.019205216 0.02072528 0.0095637985 -212.42457 0 368752 -212.42457 -212.42457 0.0045691094 0.002498278 0.0023504446 0.0088586058 -212.42457 0 Loop time of 8.53955 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.424536744 -212.424568622 -212.424568622 Force two-norm initial, final = 0.179108 3.90558e-05 Force max component initial, final = 0.132883 2.77449e-05 Final line search alpha, max atom move = 1 2.77449e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0936 | 8.0936 | 8.0936 | 0.0 | 94.78 Neigh | 0.052102 | 0.052102 | 0.052102 | 0.0 | 0.61 Comm | 0.1684 | 0.1684 | 0.1684 | 0.0 | 1.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.01 Other | | 0.2248 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 368752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368752 -212.4117 -212.4117 3.9194669 -62.87268 46.101016 28.530065 -212.4117 0 368800 -212.41183 -212.41183 -0.28486937 -0.67042627 -0.28752447 0.10334265 -212.41183 0 368900 -212.41183 -212.41183 -0.10585362 -0.046577801 -0.3857376 0.11475453 -212.41183 0 369000 -212.41183 -212.41183 -0.078318173 -0.38746871 -0.033588466 0.18610266 -212.41183 0 369100 -212.41183 -212.41183 -0.055793794 -0.044835117 -0.082995399 -0.039550865 -212.41183 0 369200 -212.41183 -212.41183 0.0049850613 -0.014382039 0.0053867819 0.023950441 -212.41183 0 369300 -212.41183 -212.41183 -2.3099424e-05 -0.00071372204 -0.0010952954 0.0017397192 -212.41183 0 369400 -212.41183 -212.41183 -0.00012621653 -9.6790273e-05 -6.9910968e-05 -0.00021194834 -212.41183 0 369500 -212.41183 -212.41183 3.1434265e-08 9.4251278e-08 4.6794844e-08 -4.6743329e-08 -212.41183 0 369589 -212.41183 -212.41183 9.988555e-09 1.6242289e-08 1.4556156e-08 -8.3277994e-10 -212.41183 0 Loop time of 26.015 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 = -212.411703258 -212.411833152 -212.411833152 Force two-norm initial, final = 0.260866 7.53092e-11 Force max component initial, final = 0.196913 5.08853e-11 Final line search alpha, max atom move = 1 5.08853e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.162 | 24.162 | 24.162 | 0.0 | 92.88 Neigh | 0.38076 | 0.38076 | 0.38076 | 0.0 | 1.46 Comm | 0.35645 | 0.35645 | 0.35645 | 0.0 | 1.37 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.09 Other | | 1.093 | | | 4.20 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: 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 = 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 : 369589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369589 -212.3862 -212.3862 10.54233 -75.873593 48.574851 58.925732 -212.3862 0 369600 -212.38649 -212.38649 1.9646367 2.0914172 3.0991429 0.70334995 -212.38649 0 369700 -212.38657 -212.38657 -0.26882295 -2.8326755 0.70964035 1.3165663 -212.38657 0 369800 -212.38657 -212.38657 -0.17970143 -0.091785132 -0.17673309 -0.27058606 -212.38657 0 369900 -212.38657 -212.38657 0.041663233 0.037972651 0.054168468 0.03284858 -212.38657 0 370000 -212.38657 -212.38657 0.025656132 0.020346989 0.025568733 0.031052674 -212.38657 0 370080 -212.38657 -212.38657 -0.0046882218 -0.0026838592 -0.010503035 -0.00087777119 -212.38657 0 Loop time of 16.5354 on 1 procs for 491 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.386199763 -212.386570989 -212.386570989 Force two-norm initial, final = 0.339593 3.5874e-05 Force max component initial, final = 0.237638 3.28902e-05 Final line search alpha, max atom move = 1 3.28902e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.771 | 14.771 | 14.771 | 0.0 | 89.33 Neigh | 0.66372 | 0.66372 | 0.66372 | 0.0 | 4.01 Comm | 0.44486 | 0.44486 | 0.44486 | 0.0 | 2.69 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.6546 | | | 3.96 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: 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 = 92 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 : 370080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370080 -212.35666 -212.35666 11.560973 -2.3947577 -28.843191 65.920866 -212.35666 0 370100 -212.35702 -212.35702 -7.7519835 -9.6282504 -3.2821926 -10.345508 -212.35702 0 370200 -212.35708 -212.35708 0.23196021 0.50191837 -0.0099659028 0.20392816 -212.35708 0 370300 -212.35708 -212.35708 -0.0097907992 -0.0074754682 0.0050975128 -0.026994442 -212.35708 0 370400 -212.35708 -212.35708 -0.13903885 -0.092547558 -0.23970473 -0.084864277 -212.35708 0 370500 -212.35708 -212.35708 -0.0069913527 -0.0034078899 -0.010024304 -0.0075418641 -212.35708 0 370564 -212.35708 -212.35708 -0.0094224865 0.0099901859 -0.020622699 -0.017634946 -212.35708 0 Loop time of 15.5383 on 1 procs for 484 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 = -212.356661035 -212.357076961 -212.357076961 Force two-norm initial, final = 0.230361 9.22155e-05 Force max component initial, final = 0.206479 6.46069e-05 Final line search alpha, max atom move = 1 6.46069e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.169 | 14.169 | 14.169 | 0.0 | 91.19 Neigh | 0.59278 | 0.59278 | 0.59278 | 0.0 | 3.81 Comm | 0.14088 | 0.14088 | 0.14088 | 0.0 | 0.91 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.01 Other | | 0.6339 | | | 4.08 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: 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 : 370564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370564 -212.31743 -212.31743 16.979842 -83.807672 42.318526 92.428671 -212.31743 0 370600 -212.31818 -212.31818 -8.2658683 -3.4717726 -17.983924 -3.3419086 -212.31818 0 370700 -212.31824 -212.31824 -0.19969706 -0.31028532 -0.12084565 -0.16796022 -212.31824 0 370800 -212.31824 -212.31824 -0.051349482 -0.05489156 -0.074683025 -0.024473861 -212.31824 0 370900 -212.31824 -212.31824 0.015105509 0.030460366 0.037246815 -0.022390653 -212.31824 0 371000 -212.31824 -212.31824 -2.2819345e-05 -0.00068726996 0.00056627755 5.2534377e-05 -212.31824 0 371071 -212.31824 -212.31824 5.5592856e-07 6.8321001e-07 -9.585736e-09 9.9416142e-07 -212.31824 0 Loop time of 15.8672 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 = -212.317430917 -212.318239648 -212.318239648 Force two-norm initial, final = 0.417417 5.55693e-08 Force max component initial, final = 0.289529 1.3039e-08 Final line search alpha, max atom move = 1 1.3039e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.486 | 14.486 | 14.486 | 0.0 | 91.29 Neigh | 0.55056 | 0.55056 | 0.55056 | 0.0 | 3.47 Comm | 0.36178 | 0.36178 | 0.36178 | 0.0 | 2.28 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Other | | 0.4677 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 371071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371071 -212.27512 -212.27512 15.392427 -87.021332 38.006583 95.19203 -212.27512 0 371100 -212.27595 -212.27595 0.63486247 2.5407434 -1.2924502 0.65629421 -212.27595 0 371200 -212.27603 -212.27603 1.8636598 2.0138433 3.2208719 0.35626436 -212.27603 0 371300 -212.27603 -212.27603 0.18953726 0.57305662 0.088628434 -0.093073273 -212.27603 0 371400 -212.27603 -212.27603 0.12583192 0.35068646 -0.34182357 0.36863288 -212.27603 0 371500 -212.27603 -212.27603 -0.067482771 -0.06548086 -0.17164647 0.034679016 -212.27603 0 371600 -212.27603 -212.27603 0.038464865 0.040276289 0.016444958 0.058673347 -212.27603 0 371700 -212.27603 -212.27603 -2.4837799e-05 9.3032241e-05 0.00031897052 -0.00048651615 -212.27603 0 371800 -212.27603 -212.27603 4.296139e-05 0.00010086132 7.2638279e-05 -4.4615428e-05 -212.27603 0 371900 -212.27603 -212.27603 4.832147e-08 -1.1007699e-07 2.3643949e-07 1.8601909e-08 -212.27603 0 372000 -212.27603 -212.27603 -4.4267849e-07 -4.8932575e-07 -3.7969667e-07 -4.5901306e-07 -212.27603 0 372100 -212.27603 -212.27603 1.3191387e-08 8.7009248e-09 6.0101943e-09 2.4863041e-08 -212.27603 0 372117 -212.27603 -212.27603 6.9008756e-10 1.4348587e-09 7.4803097e-10 -1.1262699e-10 -212.27603 0 Loop time of 32.1285 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.27512027 -212.27603127 -212.27603127 Force two-norm initial, final = 0.426693 5.88019e-12 Force max component initial, final = 0.298222 4.49738e-12 Final line search alpha, max atom move = 1 4.49738e-12 Iterations, force evaluations = 1046 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.541 | 29.541 | 29.541 | 0.0 | 91.95 Neigh | 0.5684 | 0.5684 | 0.5684 | 0.0 | 1.77 Comm | 0.65968 | 0.65968 | 0.65968 | 0.0 | 2.05 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.07 Other | | 1.336 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372117 -212.2334 -212.2334 16.796699 -84.463803 36.647822 98.206078 -212.2334 0 372200 -212.23427 -212.23427 0.73281725 -1.2401852 2.3826951 1.0559419 -212.23427 0 372300 -212.23429 -212.23429 -0.16094559 -0.50627163 0.70830555 -0.6848707 -212.23429 0 372400 -212.23429 -212.23429 0.32829843 0.54625132 0.22162682 0.21701714 -212.23429 0 372500 -212.23429 -212.23429 0.095491251 0.36959867 0.024803926 -0.10792884 -212.23429 0 372600 -212.23429 -212.23429 0.02334902 0.16229282 -0.18757823 0.095332464 -212.23429 0 372700 -212.23429 -212.23429 -0.0039957592 0.00091974861 -0.009558385 -0.0033486414 -212.23429 0 372800 -212.23429 -212.23429 -0.00020597635 0.011206612 -0.017369816 0.0055452757 -212.23429 0 372900 -212.23429 -212.23429 0.00025900489 0.0034287076 0.0096118178 -0.012263511 -212.23429 0 373000 -212.23429 -212.23429 2.9695374e-06 2.3492344e-06 3.3496603e-06 3.2097173e-06 -212.23429 0 373100 -212.23429 -212.23429 5.707707e-08 7.2527056e-11 -4.8772891e-08 2.1993157e-07 -212.23429 0 373200 -212.23429 -212.23429 -1.1553329e-09 -2.4136749e-09 2.1143787e-09 -3.1667024e-09 -212.23429 0 373233 -212.23429 -212.23429 -2.8666225e-10 2.9341108e-10 -1.5004524e-10 -1.0033526e-09 -212.23429 0 Loop time of 34.3798 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 = -212.233402136 -212.23429156 -212.23429156 Force two-norm initial, final = 0.427148 5.36944e-12 Force max component initial, final = 0.307705 3.14331e-12 Final line search alpha, max atom move = 1 3.14331e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.719 | 31.719 | 31.719 | 0.0 | 92.26 Neigh | 0.74893 | 0.74893 | 0.74893 | 0.0 | 2.18 Comm | 0.37772 | 0.37772 | 0.37772 | 0.0 | 1.10 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0024586 | 0.0024586 | 0.0024586 | 0.0 | 0.01 Other | | 1.531 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 373233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373233 -212.1955 -212.1955 16.741114 -73.630714 31.50091 92.353147 -212.1955 0 373300 -212.19621 -212.19621 0.38131386 5.2798092 -6.2558266 2.119959 -212.19621 0 373400 -212.19624 -212.19624 -0.22870186 -0.36032012 -0.49613789 0.17035244 -212.19624 0 373500 -212.19624 -212.19624 0.056163405 0.044496687 0.078914987 0.045078543 -212.19624 0 373600 -212.19624 -212.19624 -0.010961294 0.082269563 -0.022092204 -0.093061243 -212.19624 0 373700 -212.19624 -212.19624 0.00023674727 0.00029901631 0.00017980878 0.00023141672 -212.19624 0 373800 -212.19624 -212.19624 6.5582899e-05 0.00017936211 9.8585218e-05 -8.119863e-05 -212.19624 0 373885 -212.19624 -212.19624 -8.9328806e-09 -5.3169462e-08 1.7545955e-08 8.8248647e-09 -212.19624 0 Loop time of 20.615 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 = -212.195502079 -212.196242321 -212.196242321 Force two-norm initial, final = 0.388026 3.46305e-10 Force max component initial, final = 0.289403 1.6668e-10 Final line search alpha, max atom move = 1 1.6668e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.822 | 18.822 | 18.822 | 0.0 | 91.30 Neigh | 0.3759 | 0.3759 | 0.3759 | 0.0 | 1.82 Comm | 0.29531 | 0.29531 | 0.29531 | 0.0 | 1.43 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.11 Other | | 1.1 | | | 5.34 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: 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 = 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 : 373885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373885 -212.16385 -212.16385 12.100531 -60.390447 23.773904 72.918137 -212.16385 0 373900 -212.16426 -212.16426 2.2331732 0.13049307 3.1813283 3.3876984 -212.16426 0 374000 -212.16431 -212.16431 2.3743783 0.74045278 4.2751421 2.1075401 -212.16431 0 374100 -212.16434 -212.16434 -0.68322249 -0.87609599 -0.83754736 -0.33602412 -212.16434 0 374200 -212.16435 -212.16435 -0.050263003 -0.11059477 -0.32602572 0.28583148 -212.16435 0 374300 -212.16435 -212.16435 -0.053329535 -0.07053759 -0.089021287 -0.0004297297 -212.16435 0 374400 -212.16435 -212.16435 -0.01299981 0.0026262485 -0.0061279835 -0.035497696 -212.16435 0 374500 -212.16435 -212.16435 0.016684396 0.033207075 0.022040756 -0.0051946436 -212.16435 0 374600 -212.16435 -212.16435 0.0057582996 0.0098100487 0.00132083 0.00614402 -212.16435 0 374629 -212.16435 -212.16435 -0.0002208253 0.002745471 0.0023406649 -0.0057486118 -212.16435 0 Loop time of 23.2736 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 = -212.163850356 -212.164349799 -212.164349799 Force two-norm initial, final = 0.310267 2.15404e-05 Force max component initial, final = 0.228527 1.80145e-05 Final line search alpha, max atom move = 1 1.80145e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.738 | 21.738 | 21.738 | 0.0 | 93.40 Neigh | 0.21606 | 0.21606 | 0.21606 | 0.0 | 0.93 Comm | 0.27946 | 0.27946 | 0.27946 | 0.0 | 1.20 Output | 0.020781 | 0.020781 | 0.020781 | 0.0 | 0.09 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.08 Other | | 1.002 | | | 4.30 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: 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 = 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 : 374629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374629 -212.14032 -212.14032 11.198549 -44.064854 19.672961 57.987541 -212.14032 0 374700 -212.14059 -212.14059 0.043289719 0.040022125 -0.20388757 0.2937346 -212.14059 0 374800 -212.1406 -212.1406 0.40077028 0.027965929 -0.10111823 1.2754631 -212.1406 0 374900 -212.1406 -212.1406 -0.067529233 -0.16906251 -0.25857187 0.22504668 -212.1406 0 375000 -212.1406 -212.1406 -0.071783231 -0.10953246 -0.14327981 0.037462579 -212.1406 0 375100 -212.1406 -212.1406 0.012391636 -0.013024401 0.027077016 0.023122293 -212.1406 0 375158 -212.1406 -212.1406 -0.0010275038 0.0016972413 -0.0027675826 -0.0020121701 -212.1406 0 Loop time of 16.4331 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.140317768 -212.140603951 -212.140603951 Force two-norm initial, final = 0.239652 1.19973e-05 Force max component initial, final = 0.181752 8.67441e-06 Final line search alpha, max atom move = 1 8.67441e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.038 | 15.038 | 15.038 | 0.0 | 91.51 Neigh | 0.35978 | 0.35978 | 0.35978 | 0.0 | 2.19 Comm | 0.22286 | 0.22286 | 0.22286 | 0.0 | 1.36 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.01 Other | | 0.8113 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 375158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375158 -212.12619 -212.12619 8.1524944 -23.246387 11.207653 36.496217 -212.12619 0 375200 -212.12629 -212.12629 0.11608171 0.54589119 0.60959493 -0.80724098 -212.12629 0 375300 -212.1263 -212.1263 0.019397563 -0.22159984 0.058678759 0.22111377 -212.1263 0 375400 -212.1263 -212.1263 -0.14287873 -0.20635709 -0.097089468 -0.12518964 -212.1263 0 375500 -212.1263 -212.1263 -0.00010648262 -0.00015162795 -7.6989743e-05 -9.0830162e-05 -212.1263 0 375600 -212.1263 -212.1263 1.7521264e-07 2.5786762e-06 -2.2252788e-06 1.7224054e-07 -212.1263 0 375700 -212.1263 -212.1263 -2.5233029e-08 -5.3088613e-09 -4.1179965e-08 -2.921026e-08 -212.1263 0 375800 -212.1263 -212.1263 8.4637487e-09 6.2663515e-09 2.6287446e-09 1.649615e-08 -212.1263 0 375900 -212.1263 -212.1263 -2.9147178e-09 3.6090094e-09 -6.95042e-09 -5.4027428e-09 -212.1263 0 375901 -212.1263 -212.1263 1.761705e-08 3.0410995e-08 4.8080736e-09 1.7632081e-08 -212.1263 0 Loop time of 22.803 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 = -212.126188784 -212.126298641 -212.126298641 Force two-norm initial, final = 0.142148 1.11995e-10 Force max component initial, final = 0.1144 9.53384e-11 Final line search alpha, max atom move = 1 9.53384e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.115 | 21.115 | 21.115 | 0.0 | 92.60 Neigh | 0.2994 | 0.2994 | 0.2994 | 0.0 | 1.31 Comm | 0.40183 | 0.40183 | 0.40183 | 0.0 | 1.76 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.10 Other | | 0.9645 | | | 4.23 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: 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 = 27 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 : 375901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375901 -212.1221 -212.1221 2.9085489 -5.4492499 2.9089427 11.265954 -212.1221 0 376000 -212.12211 -212.12211 0.04656941 0.066804646 0.016688882 0.056214703 -212.12211 0 376100 -212.12211 -212.12211 0.19420108 0.089995378 0.20636342 0.28624444 -212.12211 0 376200 -212.12211 -212.12211 0.046728741 0.016318996 0.067223925 0.056643304 -212.12211 0 376300 -212.12211 -212.12211 -0.01080172 -0.0081717377 -0.010840611 -0.013392811 -212.12211 0 376400 -212.12211 -212.12211 -0.00060979093 -0.0020168786 -0.00034072657 0.00052823235 -212.12211 0 376500 -212.12211 -212.12211 -6.8803367e-06 -1.3262344e-05 3.780125e-06 -1.1158791e-05 -212.12211 0 376600 -212.12211 -212.12211 -3.6792404e-07 -1.3395513e-07 1.578729e-06 -2.548546e-06 -212.12211 0 376700 -212.12211 -212.12211 3.3337325e-07 5.5148462e-07 2.6863615e-07 1.7999898e-07 -212.12211 0 376800 -212.12211 -212.12211 -1.1285014e-08 5.2540201e-10 -3.3714279e-08 -6.6616553e-10 -212.12211 0 376900 -212.12211 -212.12211 -7.9593985e-10 -1.6927163e-10 -8.4769691e-10 -1.370851e-09 -212.12211 0 376912 -212.12211 -212.12211 -1.5731501e-09 -6.6027466e-10 -8.0054321e-10 -3.2586325e-09 -212.12211 0 Loop time of 30.6668 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.122095872 -212.122110052 -212.122110052 Force two-norm initial, final = 0.0411861 1.11617e-11 Force max component initial, final = 0.0353159 1.02149e-11 Final line search alpha, max atom move = 1 1.02149e-11 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.681 | 28.681 | 28.681 | 0.0 | 93.53 Neigh | 0.20621 | 0.20621 | 0.20621 | 0.0 | 0.67 Comm | 0.4804 | 0.4804 | 0.4804 | 0.0 | 1.57 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 0.01 Other | | 1.296 | | | 4.23 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: 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 = 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 : 376912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376912 -212.1282 -212.1282 -4.3148714 6.7486578 -4.6493627 -15.043909 -212.1282 0 377000 -212.12822 -212.12822 0.29985373 -0.27644069 1.3163319 -0.14033004 -212.12822 0 377100 -212.12822 -212.12822 0.19077231 0.14834694 0.22920874 0.19476123 -212.12822 0 377200 -212.12822 -212.12822 0.037611301 0.042858818 0.035947318 0.034027767 -212.12822 0 377300 -212.12822 -212.12822 -0.062598079 -0.052141739 -0.028193461 -0.10745904 -212.12822 0 377400 -212.12822 -212.12822 -1.6438354e-05 1.9470671e-05 -5.8012527e-05 -1.0773207e-05 -212.12822 0 377500 -212.12822 -212.12822 -4.8499805e-07 -3.3842174e-07 -1.3665215e-06 2.4994906e-07 -212.12822 0 377600 -212.12822 -212.12822 -4.5079202e-08 -1.0011369e-08 -9.9677502e-09 -1.1525849e-07 -212.12822 0 377700 -212.12822 -212.12822 -1.3926955e-09 -1.4016633e-09 -1.9842302e-09 -7.9219295e-10 -212.12822 0 377800 -212.12822 -212.12822 2.6544945e-10 1.1778325e-09 1.0129484e-09 -1.3944325e-09 -212.12822 0 377827 -212.12822 -212.12822 -9.951297e-10 -1.2604482e-10 -1.2560814e-09 -1.6032629e-09 -212.12822 0 Loop time of 27.6884 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.12820174 -212.128223805 -212.128223805 Force two-norm initial, final = 0.0547644 6.4661e-12 Force max component initial, final = 0.0471597 5.02596e-12 Final line search alpha, max atom move = 1 5.02596e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.99 | 25.99 | 25.99 | 0.0 | 93.87 Neigh | 0.13861 | 0.13861 | 0.13861 | 0.0 | 0.50 Comm | 0.44968 | 0.44968 | 0.44968 | 0.0 | 1.62 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0019076 | 0.0019076 | 0.0019076 | 0.0 | 0.01 Other | | 1.108 | | | 4.00 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: 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 = 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 : 377827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377827 -212.14423 -212.14423 -7.0959954 26.854242 -11.178761 -36.963468 -212.14423 0 377900 -212.14436 -212.14436 1.965438 2.014251 1.178015 2.7040482 -212.14436 0 378000 -212.14436 -212.14436 -0.077405275 0.15548107 -0.22323592 -0.16446097 -212.14436 0 378100 -212.14436 -212.14436 -0.23492966 -0.25326365 0.067198201 -0.51872353 -212.14436 0 378200 -212.14436 -212.14436 -0.017402076 -0.059227661 0.0022186526 0.0048027802 -212.14436 0 378300 -212.14436 -212.14436 0.001262144 0.00040465462 0.0018232381 0.0015585395 -212.14436 0 378400 -212.14436 -212.14436 4.5835232e-06 8.8642989e-06 3.6595009e-06 1.2267699e-06 -212.14436 0 378430 -212.14436 -212.14436 -3.7433984e-06 -7.677618e-08 -3.2605522e-06 -7.892867e-06 -212.14436 0 Loop time of 18.5825 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.144232672 -212.144360784 -212.144360784 Force two-norm initial, final = 0.149684 6.08655e-08 Force max component initial, final = 0.11587 2.4743e-08 Final line search alpha, max atom move = 1 2.4743e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.18 | 17.18 | 17.18 | 0.0 | 92.45 Neigh | 0.20107 | 0.20107 | 0.20107 | 0.0 | 1.08 Comm | 0.29869 | 0.29869 | 0.29869 | 0.0 | 1.61 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.041951 | 0.041951 | 0.041951 | 0.0 | 0.23 Other | | 0.8602 | | | 4.63 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: 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 = 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 : 378430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378430 -212.16944 -212.16944 -9.5159694 45.255887 -17.540467 -56.263328 -212.16944 0 378500 -212.16973 -212.16973 -1.050602 -1.123643 -1.2797853 -0.74837775 -212.16973 0 378600 -212.16973 -212.16973 -0.15816521 0.13115877 -0.39684293 -0.20881146 -212.16973 0 378700 -212.16973 -212.16973 -0.25764167 0.024727588 -0.40997532 -0.38767726 -212.16973 0 378800 -212.16974 -212.16974 -0.13572035 -0.2320294 -0.13229111 -0.042840538 -212.16974 0 378900 -212.16974 -212.16974 0.021057955 0.042367311 0.063121985 -0.04231543 -212.16974 0 379000 -212.16974 -212.16974 -0.017756209 -0.007536861 -0.00072052398 -0.045011241 -212.16974 0 379100 -212.16974 -212.16974 -0.01841697 -0.026220107 -0.015067145 -0.013963657 -212.16974 0 379200 -212.16974 -212.16974 0.009549543 0.015949094 0.00040636983 0.012293166 -212.16974 0 379300 -212.16974 -212.16974 8.7558145e-05 9.8446972e-05 0.00019321004 -2.8982574e-05 -212.16974 0 379400 -212.16974 -212.16974 5.7542706e-05 -0.00054390063 8.5413168e-05 0.00063111558 -212.16974 0 379476 -212.16974 -212.16974 -7.9988304e-05 -0.000112263 -0.00013448064 6.7787267e-06 -212.16974 0 Loop time of 32.1787 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.169437798 -212.169736568 -212.169736568 Force two-norm initial, final = 0.236285 5.52481e-07 Force max component initial, final = 0.17636 4.21541e-07 Final line search alpha, max atom move = 1 4.21541e-07 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.353 | 30.353 | 30.353 | 0.0 | 94.33 Neigh | 0.17683 | 0.17683 | 0.17683 | 0.0 | 0.55 Comm | 0.40501 | 0.40501 | 0.40501 | 0.0 | 1.26 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.06 Modify | 0.018655 | 0.018655 | 0.018655 | 0.0 | 0.06 Other | | 1.204 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 379476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379476 -212.20241 -212.20241 -16.695417 58.18814 -26.28356 -81.99083 -212.20241 0 379500 -212.2029 -212.2029 0.41420801 -1.4545692 1.8594854 0.8377078 -212.2029 0 379600 -212.20296 -212.20296 0.17623508 0.15776992 0.14500602 0.22592931 -212.20296 0 379700 -212.20296 -212.20296 -0.020307597 -0.0054083259 -0.024230494 -0.031283971 -212.20296 0 379777 -212.20296 -212.20296 0.0026606096 -0.0012908608 0.00028033483 0.0089923549 -212.20296 0 Loop time of 9.7368 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.20241067 -212.202963961 -212.202963961 Force two-norm initial, final = 0.329875 2.93713e-05 Force max component initial, final = 0.256985 2.81877e-05 Final line search alpha, max atom move = 1 2.81877e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8349 | 8.8349 | 8.8349 | 0.0 | 90.74 Neigh | 0.41384 | 0.41384 | 0.41384 | 0.0 | 4.25 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 1.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Other | | 0.3773 | | | 3.87 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: 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 = 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 : 379777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379777 -212.24119 -212.24119 -17.046682 70.604134 -30.429587 -91.314592 -212.24119 0 379800 -212.24187 -212.24187 5.2861113 5.8260421 10.348299 -0.31600756 -212.24187 0 379900 -212.24193 -212.24193 0.71991147 3.2370065 0.49350496 -1.570777 -212.24193 0 380000 -212.24194 -212.24194 0.69508602 1.9135002 -0.18867496 0.36043287 -212.24194 0 380100 -212.24195 -212.24195 -0.0035815632 0.39590332 -0.5333514 0.12670338 -212.24195 0 380200 -212.24195 -212.24195 0.13698176 -0.097578702 -0.0532635 0.56178747 -212.24195 0 380300 -212.24195 -212.24195 0.020851065 0.050727781 -0.033108817 0.044934231 -212.24195 0 380400 -212.24195 -212.24195 0.073071265 0.094630432 0.06115546 0.063427904 -212.24195 0 380500 -212.24195 -212.24195 0.0059621224 0.00072200729 0.0086609521 0.0085034077 -212.24195 0 380600 -212.24195 -212.24195 -3.8769919e-06 -2.029841e-06 -6.1560791e-06 -3.4450558e-06 -212.24195 0 380700 -212.24195 -212.24195 8.7289479e-08 6.0789038e-08 6.9666268e-08 1.3141313e-07 -212.24195 0 380800 -212.24195 -212.24195 1.4271707e-08 -3.3630693e-09 3.5189721e-08 1.098847e-08 -212.24195 0 380900 -212.24195 -212.24195 -1.0417906e-09 4.7357756e-10 -2.9361651e-09 -6.6278433e-10 -212.24195 0 380905 -212.24195 -212.24195 5.1567784e-10 -1.0770926e-11 1.4393681e-09 1.1843636e-10 -212.24195 0 Loop time of 34.9425 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.241188478 -212.241947887 -212.241947887 Force two-norm initial, final = 0.379027 8.08289e-12 Force max component initial, final = 0.286176 4.511e-12 Final line search alpha, max atom move = 1 4.511e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.053 | 32.053 | 32.053 | 0.0 | 91.73 Neigh | 0.88902 | 0.88902 | 0.88902 | 0.0 | 2.54 Comm | 0.57272 | 0.57272 | 0.57272 | 0.0 | 1.64 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.01 Other | | 1.425 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 380905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380905 -212.2832 -212.2832 -15.935452 80.0796 -34.686602 -93.199353 -212.2832 0 381000 -212.28404 -212.28404 -0.06063214 -0.34054166 0.12799557 0.030649668 -212.28404 0 381100 -212.28405 -212.28405 0.32743122 -0.072393677 0.69382009 0.36086724 -212.28405 0 381200 -212.28405 -212.28405 0.13113515 -0.38890555 0.14306902 0.63924197 -212.28405 0 381300 -212.28405 -212.28405 -0.0025022331 0.12125347 -0.013871878 -0.11488829 -212.28405 0 381400 -212.28405 -212.28405 -0.039467185 -0.040461788 -0.057745447 -0.02019432 -212.28405 0 381500 -212.28405 -212.28405 0.0037669524 0.0012147452 -0.0027196042 0.012805716 -212.28405 0 381600 -212.28405 -212.28405 -0.0024053088 0.0042405548 -0.0011627356 -0.010293746 -212.28405 0 381700 -212.28405 -212.28405 -9.2894293e-07 -5.2550477e-07 -6.0513668e-07 -1.6561873e-06 -212.28405 0 381800 -212.28405 -212.28405 -6.4880526e-10 1.4905926e-08 -1.7186561e-08 3.3421867e-10 -212.28405 0 381900 -212.28405 -212.28405 9.7239342e-09 -6.4697445e-11 1.270289e-08 1.653361e-08 -212.28405 0 381946 -212.28405 -212.28405 4.7224708e-09 5.0078136e-09 5.8163482e-09 3.3432506e-09 -212.28405 0 Loop time of 32.5944 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.283195723 -212.284053075 -212.284053075 Force two-norm initial, final = 0.405378 2.64491e-11 Force max component initial, final = 0.292044 1.82267e-11 Final line search alpha, max atom move = 1 1.82267e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.597 | 29.597 | 29.597 | 0.0 | 90.80 Neigh | 1.0433 | 1.0433 | 1.0433 | 0.0 | 3.20 Comm | 0.56658 | 0.56658 | 0.56658 | 0.0 | 1.74 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0022776 | 0.0022776 | 0.0022776 | 0.0 | 0.01 Other | | 1.385 | | | 4.25 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 = 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 : 381946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381946 -212.32509 -212.32509 -16.909726 82.783936 -38.098007 -95.415107 -212.32509 0 382000 -212.32593 -212.32593 -0.19941275 -3.5497393 3.4802719 -0.52877095 -212.32593 0 382100 -212.32597 -212.32597 0.27704764 1.1036969 -1.3462158 1.0736618 -212.32597 0 382200 -212.32597 -212.32597 -0.014744129 0.0012654136 -0.073124523 0.027626721 -212.32597 0 382300 -212.32597 -212.32597 -0.0012960747 -0.0004539131 -0.0012719817 -0.0021623292 -212.32597 0 382400 -212.32597 -212.32597 -0.0011096073 -0.0011187077 -0.00054099813 -0.001669116 -212.32597 0 382500 -212.32597 -212.32597 -0.0029567109 -0.0048860331 -0.00086021528 -0.0031238845 -212.32597 0 382600 -212.32597 -212.32597 -0.0014267772 -0.003168881 0.00057404523 -0.001685496 -212.32597 0 382700 -212.32597 -212.32597 5.0620942e-05 -7.8141876e-05 -2.894847e-05 0.00025895317 -212.32597 0 382800 -212.32597 -212.32597 -5.4071598e-07 -5.5829278e-07 -5.1929857e-07 -5.4455658e-07 -212.32597 0 382900 -212.32597 -212.32597 2.1397631e-09 5.3086079e-10 3.0953179e-09 2.7931108e-09 -212.32597 0 383000 -212.32597 -212.32597 1.4493167e-09 2.6015205e-09 -6.4037143e-10 2.3868011e-09 -212.32597 0 383077 -212.32597 -212.32597 -1.3222671e-09 -1.1063801e-09 -2.3823513e-09 -4.7806979e-10 -212.32597 0 Loop time of 35.5565 on 1 procs for 1131 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 = -212.325085364 -212.325971081 -212.325971081 Force two-norm initial, final = 0.418429 8.5722e-12 Force max component initial, final = 0.298949 7.46471e-12 Final line search alpha, max atom move = 1 7.46471e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.885 | 32.885 | 32.885 | 0.0 | 92.49 Neigh | 0.63076 | 0.63076 | 0.63076 | 0.0 | 1.77 Comm | 0.60117 | 0.60117 | 0.60117 | 0.0 | 1.69 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.002521 | 0.002521 | 0.002521 | 0.0 | 0.01 Other | | 1.437 | | | 4.04 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 = 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 : 383077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383077 -212.36304 -212.36304 -15.479901 79.59502 -40.111595 -85.923127 -212.36304 0 383100 -212.36369 -212.36369 0.64965137 -0.42432467 -0.46562483 2.8389036 -212.36369 0 383200 -212.36377 -212.36377 1.3077062 1.9762153 -0.12451778 2.0714211 -212.36377 0 383300 -212.36377 -212.36377 -0.66868575 -0.52695667 -1.3787249 -0.10037565 -212.36377 0 383400 -212.36378 -212.36378 -0.21677779 0.030222155 -0.49740174 -0.18315379 -212.36378 0 383500 -212.36378 -212.36378 -0.01987261 -0.033155486 0.039289875 -0.06575222 -212.36378 0 383600 -212.36378 -212.36378 0.0026759699 0.0084281265 0.0068562909 -0.0072565078 -212.36378 0 383636 -212.36378 -212.36378 0.0020896399 0.0038778536 0.0042101699 -0.0018191039 -212.36378 0 Loop time of 17.5864 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 = -212.36303501 -212.363776914 -212.363776914 Force two-norm initial, final = 0.392267 2.57055e-05 Force max component initial, final = 0.269173 1.31905e-05 Final line search alpha, max atom move = 1 1.31905e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 90.05 Neigh | 0.5273 | 0.5273 | 0.5273 | 0.0 | 3.00 Comm | 0.36707 | 0.36707 | 0.36707 | 0.0 | 2.09 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.12 Other | | 0.8343 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 383636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383636 -212.39277 -212.39277 -10.73818 71.923041 -39.894744 -64.242838 -212.39277 0 383700 -212.39321 -212.39321 0.97239598 -1.2578154 -2.3813752 6.5563786 -212.39321 0 383800 -212.39323 -212.39323 1.7814813 0.42515132 4.1104599 0.80883256 -212.39323 0 383900 -212.39323 -212.39323 -0.27360641 -0.3540784 0.038006636 -0.50474747 -212.39323 0 384000 -212.39323 -212.39323 0.17830242 -0.14430936 0.061539738 0.61767687 -212.39323 0 384100 -212.39323 -212.39323 0.05402653 0.052880754 0.07913243 0.030066406 -212.39323 0 384200 -212.39323 -212.39323 0.00030508278 0.010685127 0.0025396561 -0.012309534 -212.39323 0 384300 -212.39323 -212.39323 -0.014580014 -0.01629592 -0.043693753 0.016249631 -212.39323 0 384400 -212.39323 -212.39323 -0.0058517322 -0.01428248 0.026606249 -0.029878966 -212.39323 0 384500 -212.39323 -212.39323 -0.00046228827 -0.0064590491 0.016574606 -0.011502422 -212.39323 0 384600 -212.39323 -212.39323 0.0003099157 -0.00066372313 0.0033956703 -0.0018022001 -212.39323 0 384675 -212.39323 -212.39323 -0.0017385502 -0.00093310768 -0.0001100015 -0.0041725416 -212.39323 0 Loop time of 32.3576 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 = -212.392770968 -212.393234938 -212.393234938 Force two-norm initial, final = 0.330138 1.97235e-05 Force max component initial, final = 0.225288 1.30714e-05 Final line search alpha, max atom move = 1 1.30714e-05 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.546 | 29.546 | 29.546 | 0.0 | 91.31 Neigh | 0.90071 | 0.90071 | 0.90071 | 0.0 | 2.78 Comm | 0.47528 | 0.47528 | 0.47528 | 0.0 | 1.47 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.02259 | 0.02259 | 0.02259 | 0.0 | 0.07 Other | | 1.412 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 384675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384675 -212.41019 -212.41019 -5.1313547 59.601808 -37.905616 -37.090256 -212.41019 0 384700 -212.41036 -212.41036 -0.11248582 0.29074782 -1.5334925 0.90528718 -212.41036 0 384800 -212.41038 -212.41038 -1.1740315 -0.35537659 -2.0629336 -1.1037842 -212.41038 0 384900 -212.41038 -212.41038 -0.10253725 -0.48529975 -0.078788642 0.25647662 -212.41038 0 385000 -212.41038 -212.41038 -0.29697769 -0.63120626 0.032212511 -0.29193931 -212.41038 0 385100 -212.41038 -212.41038 0.012713843 -0.031319562 0.069278908 0.00018218445 -212.41038 0 385200 -212.41038 -212.41038 -0.0061104419 0.010904782 -0.013606964 -0.015629144 -212.41038 0 385300 -212.41038 -212.41038 -0.00097734799 -0.00039818721 -0.0012598959 -0.0012739609 -212.41038 0 385396 -212.41038 -212.41038 8.151033e-07 -0.00021417771 0.00021332067 3.3023518e-06 -212.41038 0 Loop time of 22.134 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 = -212.410192895 -212.410378521 -212.410378521 Force two-norm initial, final = 0.251408 1.08748e-06 Force max component initial, final = 0.186679 6.70621e-07 Final line search alpha, max atom move = 1 6.70621e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.536 | 20.536 | 20.536 | 0.0 | 92.78 Neigh | 0.49377 | 0.49377 | 0.49377 | 0.0 | 2.23 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 1.15 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.01 Other | | 0.8481 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 385396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385396 -212.41223 -212.41223 -0.30494745 40.588963 -34.782942 -6.7208633 -212.41223 0 385400 -212.41225 -212.41225 -3.4947323 -16.058014 0.33462817 5.2391894 -212.41225 0 385500 -212.41226 -212.41226 0.0047651801 0.0061939131 0.11544731 -0.10734568 -212.41226 0 385600 -212.41226 -212.41226 -0.1224235 -0.05710845 -0.25189155 -0.058270492 -212.41226 0 385700 -212.41226 -212.41226 0.037994417 -0.016476451 0.050200834 0.080258867 -212.41226 0 385800 -212.41226 -212.41226 -0.001746924 0.020086639 -0.014885576 -0.010441835 -212.41226 0 385900 -212.41226 -212.41226 -1.9810975e-05 0.00032818001 0.00035524015 -0.00074285308 -212.41226 0 385949 -212.41226 -212.41226 -0.00025928535 -0.00097454258 -0.0017388755 0.001935562 -212.41226 0 Loop time of 16.7238 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 = -212.412229825 -212.412261647 -212.412261647 Force two-norm initial, final = 0.168918 8.73437e-06 Force max component initial, final = 0.127124 6.06228e-06 Final line search alpha, max atom move = 1 6.06228e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.937 | 15.937 | 15.937 | 0.0 | 95.30 Neigh | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.15 Comm | 0.23727 | 0.23727 | 0.23727 | 0.0 | 1.42 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.5219 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 385949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385949 -212.39706 -212.39706 6.1656566 14.517278 -30.901872 34.881565 -212.39706 0 386000 -212.39718 -212.39718 1.2170937 0.045265024 2.5415896 1.0644264 -212.39718 0 386100 -212.39718 -212.39718 0.61780839 1.2612186 0.10698126 0.48522532 -212.39718 0 386200 -212.39719 -212.39719 0.25782325 0.56911755 0.16999239 0.034359812 -212.39719 0 386300 -212.39719 -212.39719 0.10489242 0.11638263 0.11374392 0.08455072 -212.39719 0 386400 -212.39719 -212.39719 0.0037532519 0.0058085334 0.0051581146 0.00029310789 -212.39719 0 386500 -212.39719 -212.39719 -0.0041869256 -0.00052507322 -0.0042899743 -0.0077457293 -212.39719 0 386600 -212.39719 -212.39719 -0.00066767063 0.00019033936 -0.00060097019 -0.0015923811 -212.39719 0 386679 -212.39719 -212.39719 -1.9941256e-07 -4.5279e-07 -3.0029451e-06 2.8574974e-06 -212.39719 0 Loop time of 22.4493 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.397060939 -212.397185523 -212.397185523 Force two-norm initial, final = 0.154855 3.69772e-07 Force max component initial, final = 0.109248 9.33253e-08 Final line search alpha, max atom move = 0.5 4.66627e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.104 | 21.104 | 21.104 | 0.0 | 94.01 Neigh | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.72 Comm | 0.28252 | 0.28252 | 0.28252 | 0.0 | 1.26 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.09 Modify | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.01 Other | | 0.879 | | | 3.92 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: 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 = 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 : 386679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386679 -212.36502 -212.36502 14.886252 -7.6849896 -23.495708 75.839454 -212.36502 0 386700 -212.36545 -212.36545 3.4585604 3.6990294 2.6278566 4.0487951 -212.36545 0 386800 -212.36553 -212.36553 -0.33948247 -0.66414287 0.40519592 -0.75950046 -212.36553 0 386900 -212.36553 -212.36553 0.051451803 0.027456194 0.30358606 -0.17668685 -212.36553 0 387000 -212.36553 -212.36553 -0.053416273 -0.13317577 -0.56420566 0.53713261 -212.36553 0 387100 -212.36553 -212.36553 0.063040783 0.032084577 0.12213708 0.034900696 -212.36553 0 387200 -212.36553 -212.36553 0.0058949517 0.0077988005 0.025075256 -0.015189202 -212.36553 0 387300 -212.36553 -212.36553 0.00012772724 0.00029119084 -0.00018376954 0.00027576042 -212.36553 0 387400 -212.36553 -212.36553 1.5785548e-05 2.3487048e-05 2.6884811e-05 -3.0152154e-06 -212.36553 0 387500 -212.36553 -212.36553 -3.9200485e-08 -4.4574992e-08 -2.6147683e-08 -4.6878781e-08 -212.36553 0 387600 -212.36553 -212.36553 -2.3602807e-08 -9.1544929e-08 4.0587686e-08 -1.9851177e-08 -212.36553 0 387700 -212.36553 -212.36553 6.2232122e-12 2.5727992e-10 6.6605945e-10 -9.0466974e-10 -212.36553 0 387705 -212.36553 -212.36553 1.8979622e-10 1.8971335e-10 -5.4590941e-10 9.2558472e-10 -212.36553 0 Loop time of 31.4943 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.365024715 -212.365532404 -212.365532404 Force two-norm initial, final = 0.255022 4.50285e-12 Force max component initial, final = 0.237538 2.8987e-12 Final line search alpha, max atom move = 1 2.8987e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.021 | 29.021 | 29.021 | 0.0 | 92.15 Neigh | 0.56342 | 0.56342 | 0.56342 | 0.0 | 1.79 Comm | 0.53933 | 0.53933 | 0.53933 | 0.0 | 1.71 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.022676 | 0.022676 | 0.022676 | 0.0 | 0.07 Other | | 1.347 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 387705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387705 -212.31826 -212.31826 21.750033 -29.382279 -17.251926 111.8843 -212.31826 0 387800 -212.31927 -212.31927 1.4134385 0.74251788 3.8531545 -0.35535681 -212.31927 0 387900 -212.31931 -212.31931 -3.9164924 -6.7694799 -0.15966736 -4.82033 -212.31931 0 388000 -212.31932 -212.31932 -0.53823421 0.087736133 -2.4583037 0.7558649 -212.31932 0 388100 -212.31933 -212.31933 -0.14102023 0.10467027 -0.35405906 -0.17367189 -212.31933 0 388200 -212.31933 -212.31933 -0.057570697 -0.32385609 -0.004622301 0.1557663 -212.31933 0 388300 -212.31933 -212.31933 0.00099856806 0.05567254 0.022710133 -0.075386968 -212.31933 0 388400 -212.31933 -212.31933 -0.017687722 -0.025197641 -0.02118408 -0.0066814455 -212.31933 0 388500 -212.31933 -212.31933 0.00023659128 -5.9927825e-05 0.00068056691 8.9134757e-05 -212.31933 0 388502 -212.31933 -212.31933 -0.00014320002 0.0065940678 -5.8826939e-05 -0.006964841 -212.31933 0 Loop time of 25.4763 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 = -212.318258744 -212.319325651 -212.319325651 Force two-norm initial, final = 0.373951 3.01666e-05 Force max component initial, final = 0.350468 2.18131e-05 Final line search alpha, max atom move = 1 2.18131e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.661 | 22.661 | 22.661 | 0.0 | 88.95 Neigh | 1.2767 | 1.2767 | 1.2767 | 0.0 | 5.01 Comm | 0.36875 | 0.36875 | 0.36875 | 0.0 | 1.45 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.01 Other | | 1.168 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 155 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 : 388502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388502 -212.26037 -212.26037 27.617819 -48.560199 -11.876736 143.29039 -212.26037 0 388600 -212.262 -212.262 1.2187668 0.83686676 1.9718227 0.84761111 -212.262 0 388700 -212.26203 -212.26203 -0.96720131 -0.55866443 -0.4140701 -1.9288694 -212.26203 0 388800 -212.26203 -212.26203 0.11178957 0.053408355 0.082247388 0.19971296 -212.26203 0 388900 -212.26203 -212.26203 0.055788054 0.062452225 0.085303433 0.019608504 -212.26203 0 389000 -212.26203 -212.26203 -0.030724418 -0.072526489 -0.050408348 0.030761583 -212.26203 0 389100 -212.26203 -212.26203 0.0091805004 0.0090088412 0.010244721 0.0082879391 -212.26203 0 389200 -212.26203 -212.26203 0.00088650277 0.01480307 0.00060343002 -0.012746992 -212.26203 0 389300 -212.26203 -212.26203 -3.0202309e-06 -2.6372898e-05 -4.513829e-06 2.1826035e-05 -212.26203 0 389400 -212.26203 -212.26203 -3.2296973e-09 -1.861276e-08 -1.7567942e-08 2.6491609e-08 -212.26203 0 389500 -212.26203 -212.26203 -4.842986e-09 2.7102102e-09 -1.7050325e-09 -1.5534136e-08 -212.26203 0 389600 -212.26203 -212.26203 -1.7709316e-10 1.8724977e-10 -3.5262345e-10 -3.6590581e-10 -212.26203 0 389648 -212.26203 -212.26203 -4.9197605e-10 -9.3670876e-10 -8.6908779e-10 3.2986841e-10 -212.26203 0 Loop time of 35.3381 on 1 procs for 1146 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.260374172 -212.262030136 -212.262030136 Force two-norm initial, final = 0.484592 4.27426e-12 Force max component initial, final = 0.448908 2.93577e-12 Final line search alpha, max atom move = 1 2.93577e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.511 | 32.511 | 32.511 | 0.0 | 92.00 Neigh | 0.75314 | 0.75314 | 0.75314 | 0.0 | 2.13 Comm | 0.57383 | 0.57383 | 0.57383 | 0.0 | 1.62 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.05 Other | | 1.481 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 389648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389648 -212.19566 -212.19566 29.826979 -62.069638 -6.745673 158.29625 -212.19566 0 389700 -212.19765 -212.19765 0.93747079 -3.7546896 0.094440953 6.472661 -212.19765 0 389800 -212.19772 -212.19772 0.84719903 0.77280559 1.4584584 0.31033311 -212.19772 0 389900 -212.19772 -212.19772 0.085337749 0.015217033 0.20842619 0.032370026 -212.19772 0 390000 -212.19772 -212.19772 0.0075905565 -0.0052697726 0.075900106 -0.047858664 -212.19772 0 390100 -212.19772 -212.19772 0.00077015669 0.0016163322 0.0023586695 -0.0016645316 -212.19772 0 390200 -212.19772 -212.19772 9.6493955e-06 -2.7188615e-05 2.3072832e-05 3.3063969e-05 -212.19772 0 390300 -212.19772 -212.19772 3.213478e-06 5.9340202e-06 4.8581711e-07 3.2205968e-06 -212.19772 0 390400 -212.19772 -212.19772 4.6963429e-09 -7.2387621e-08 6.5037153e-08 2.1439497e-08 -212.19772 0 390439 -212.19772 -212.19772 -3.5925256e-09 -4.1526541e-09 -1.1042075e-08 4.417152e-09 -212.19772 0 Loop time of 25.0978 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 = -212.195663976 -212.197724994 -212.197724994 Force two-norm initial, final = 0.543545 4.18627e-11 Force max component initial, final = 0.496009 3.46046e-11 Final line search alpha, max atom move = 1 3.46046e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.852 | 22.852 | 22.852 | 0.0 | 91.05 Neigh | 0.84225 | 0.84225 | 0.84225 | 0.0 | 3.36 Comm | 0.33179 | 0.33179 | 0.33179 | 0.0 | 1.32 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 1.07 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 390439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390439 -212.12838 -212.12838 27.469729 -76.414456 -3.7753571 162.599 -212.12838 0 390500 -212.13052 -212.13052 -0.71110379 -1.1783942 0.15944557 -1.1143628 -212.13052 0 390600 -212.13058 -212.13058 0.18668752 0.32389052 1.1874073 -0.95123523 -212.13058 0 390700 -212.13058 -212.13058 0.26433896 0.61539172 0.19784464 -0.020219469 -212.13058 0 390800 -212.13058 -212.13058 0.0058010777 0.005580153 0.040137843 -0.028314763 -212.13058 0 390900 -212.13058 -212.13058 -0.010774537 0.034810584 -0.087909549 0.020775352 -212.13058 0 391000 -212.13058 -212.13058 0.012355819 0.0082589263 0.018903346 0.0099051852 -212.13058 0 391100 -212.13058 -212.13058 -3.0815058e-05 0.00027862834 0.00089312621 -0.0012641997 -212.13058 0 391138 -212.13058 -212.13058 0.00032179334 0.0002961342 -0.00065786919 0.001327115 -212.13058 0 Loop time of 22.2875 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.12837931 -212.130580564 -212.130580564 Force two-norm initial, final = 0.573893 4.83056e-06 Force max component initial, final = 0.509596 4.15837e-06 Final line search alpha, max atom move = 1 4.15837e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.285 | 20.285 | 20.285 | 0.0 | 91.02 Neigh | 0.8546 | 0.8546 | 0.8546 | 0.0 | 3.83 Comm | 0.34972 | 0.34972 | 0.34972 | 0.0 | 1.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.01 Other | | 0.7963 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 391138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391138 -212.0624 -212.0624 25.642866 -80.544083 -2.1960318 159.66871 -212.0624 0 391200 -212.06444 -212.06444 -0.83545139 2.3251183 -2.4234427 -2.4080297 -212.06444 0 391300 -212.06449 -212.06449 -0.12829435 -0.2985076 0.035018786 -0.12139423 -212.06449 0 391400 -212.06449 -212.06449 -0.12265065 -0.17978598 0.0090638402 -0.19722979 -212.06449 0 391500 -212.06449 -212.06449 -0.05690118 -0.053921867 0.0089010816 -0.12568275 -212.06449 0 391600 -212.06449 -212.06449 -0.023628243 -0.028663969 0.0046234109 -0.046844169 -212.06449 0 391700 -212.06449 -212.06449 -0.019121559 -0.0086481085 -0.025472396 -0.023244173 -212.06449 0 391800 -212.06449 -212.06449 -0.003887313 -0.0011557668 -0.007154445 -0.0033517274 -212.06449 0 391900 -212.06449 -212.06449 1.5977645e-05 3.1871e-05 5.0155378e-06 1.1046398e-05 -212.06449 0 391919 -212.06449 -212.06449 3.7185112e-05 2.3186803e-05 2.623927e-05 6.2129263e-05 -212.06449 0 Loop time of 24.6017 on 1 procs for 781 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 = -212.06239682 -212.064487232 -212.064487232 Force two-norm initial, final = 0.57108 4.65745e-07 Force max component initial, final = 0.500517 1.94717e-07 Final line search alpha, max atom move = 0.5 9.73587e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22 | 22 | 22 | 0.0 | 89.43 Neigh | 0.95319 | 0.95319 | 0.95319 | 0.0 | 3.87 Comm | 0.42397 | 0.42397 | 0.42397 | 0.0 | 1.72 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.038432 | 0.038432 | 0.038432 | 0.0 | 0.16 Other | | 1.185 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 391919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391919 -212.00095 -212.00095 26.134095 -76.138246 0.5145235 154.02601 -212.00095 0 392000 -212.00277 -212.00277 -2.5637006 -3.9367834 -2.6293535 -1.1249649 -212.00277 0 392100 -212.00279 -212.00279 0.26732225 0.44661916 0.50303688 -0.1476893 -212.00279 0 392200 -212.00279 -212.00279 -0.11850314 0.006063326 -0.020974308 -0.34059844 -212.00279 0 392300 -212.00279 -212.00279 -0.10068934 -0.11311634 -0.072858057 -0.11609361 -212.00279 0 392400 -212.00279 -212.00279 0.013178763 -0.054814449 0.083389419 0.010961318 -212.00279 0 392500 -212.00279 -212.00279 0.00074402891 -0.0021383457 0.0019650058 0.0024054266 -212.00279 0 392514 -212.00279 -212.00279 0.00091486064 0.0073815498 -0.0066242899 0.001987322 -212.00279 0 Loop time of 18.7202 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.000954967 -212.002793154 -212.002793154 Force two-norm initial, final = 0.548284 3.52976e-05 Force max component initial, final = 0.482922 2.31545e-05 Final line search alpha, max atom move = 1 2.31545e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.357 | 17.357 | 17.357 | 0.0 | 92.72 Neigh | 0.48746 | 0.48746 | 0.48746 | 0.0 | 2.60 Comm | 0.24416 | 0.24416 | 0.24416 | 0.0 | 1.30 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.01 Other | | 0.6303 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 392514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392514 -211.94666 -211.94666 23.455969 -69.34141 2.1126551 137.59666 -211.94666 0 392600 -211.94807 -211.94807 0.45050771 -0.39733187 0.89142634 0.85742865 -211.94807 0 392700 -211.94809 -211.94809 0.53443473 -0.36869904 1.832051 0.13995221 -211.94809 0 392800 -211.94809 -211.94809 0.52679579 1.3176965 0.15561874 0.10707213 -211.94809 0 392900 -211.9481 -211.9481 -0.46248672 -1.525028 0.24345307 -0.10588526 -211.9481 0 393000 -211.9481 -211.9481 0.21129468 0.24920097 0.049703147 0.33497993 -211.9481 0 393100 -211.9481 -211.9481 -0.078555189 0.025125573 -0.11323783 -0.1475533 -211.9481 0 393200 -211.9481 -211.9481 -0.042867426 -0.075541636 0.08171061 -0.13477125 -211.9481 0 393300 -211.9481 -211.9481 0.00046291859 0.0029269338 -0.0023899255 0.00085174753 -211.9481 0 393400 -211.9481 -211.9481 1.0244061e-05 -1.791842e-05 2.0806654e-06 4.6569937e-05 -211.9481 0 393500 -211.9481 -211.9481 2.647585e-07 6.5366144e-07 -2.5557056e-07 3.9618463e-07 -211.9481 0 393600 -211.9481 -211.9481 -1.0172462e-09 -6.9462159e-10 -1.4739674e-09 -8.8314969e-10 -211.9481 0 393632 -211.9481 -211.9481 1.2738039e-09 7.6469776e-10 1.491297e-09 1.565417e-09 -211.9481 0 Loop time of 34.8684 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.946662087 -211.948100851 -211.948100851 Force two-norm initial, final = 0.491634 8.26207e-12 Force max component initial, final = 0.431498 4.90838e-12 Final line search alpha, max atom move = 1 4.90838e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.292 | 32.292 | 32.292 | 0.0 | 92.61 Neigh | 0.61472 | 0.61472 | 0.61472 | 0.0 | 1.76 Comm | 0.43113 | 0.43113 | 0.43113 | 0.0 | 1.24 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0024054 | 0.0024054 | 0.0024054 | 0.0 | 0.01 Other | | 1.527 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393632 -211.90145 -211.90145 22.482195 -55.917713 3.9792427 119.38506 -211.90145 0 393700 -211.90245 -211.90245 -0.17361823 -1.6266834 -0.39303369 1.4988624 -211.90245 0 393800 -211.90246 -211.90246 -0.78506969 -0.086766332 -1.8842967 -0.38414602 -211.90246 0 393900 -211.90247 -211.90247 -0.21405318 -0.24710675 -0.81415966 0.41910686 -211.90247 0 394000 -211.90248 -211.90248 0.39457214 -0.037157389 1.0710057 0.14986809 -211.90248 0 394100 -211.90248 -211.90248 0.10640207 0.11294819 0.11930395 0.086954074 -211.90248 0 394200 -211.90248 -211.90248 0.095541455 0.038072406 0.08244511 0.16610685 -211.90248 0 394300 -211.90248 -211.90248 0.012285045 -0.0031518655 0.020773205 0.019233795 -211.90248 0 394400 -211.90248 -211.90248 -0.002655171 -0.00463963 -0.0019513913 -0.0013744916 -211.90248 0 394500 -211.90248 -211.90248 -2.1060169e-06 7.2849832e-06 1.4568086e-05 -2.817112e-05 -211.90248 0 394600 -211.90248 -211.90248 -2.4468788e-07 1.4304169e-07 -1.4347815e-07 -7.3362718e-07 -211.90248 0 394700 -211.90248 -211.90248 -5.2886378e-08 -4.3163711e-08 -3.3810966e-08 -8.1684458e-08 -211.90248 0 394800 -211.90248 -211.90248 6.2262605e-10 4.8081794e-09 1.6441575e-09 -4.5844588e-09 -211.90248 0 394900 -211.90248 -211.90248 -2.3254626e-10 1.3139582e-09 -3.767751e-10 -1.6348219e-09 -211.90248 0 395000 -211.90248 -211.90248 6.4016035e-11 -3.9046796e-10 4.9904299e-10 8.3473074e-11 -211.90248 0 395100 -211.90248 -211.90248 -1.5622334e-10 -2.88253e-12 -1.0331099e-10 -3.6247649e-10 -211.90248 0 395135 -211.90248 -211.90248 7.1919759e-12 -3.3003723e-10 5.835544e-10 -2.3194124e-10 -211.90248 0 Loop time of 46.3143 on 1 procs for 1503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.901452753 -211.902479017 -211.902479017 Force two-norm initial, final = 0.420554 2.31167e-12 Force max component initial, final = 0.374454 1.83051e-12 Final line search alpha, max atom move = 1 1.83051e-12 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.185 | 43.185 | 43.185 | 0.0 | 93.24 Neigh | 0.56228 | 0.56228 | 0.56228 | 0.0 | 1.21 Comm | 0.67081 | 0.67081 | 0.67081 | 0.0 | 1.45 Output | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.00 Modify | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.05 Other | | 1.872 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 395135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395135 -211.86686 -211.86686 15.645079 -43.56391 2.5525918 87.946555 -211.86686 0 395200 -211.86742 -211.86742 0.85467545 4.3063244 -0.086317763 -1.6559803 -211.86742 0 395300 -211.86745 -211.86745 0.92032585 0.44413292 2.5554678 -0.23862319 -211.86745 0 395400 -211.86745 -211.86745 0.6924463 1.0849003 0.24644324 0.74599533 -211.86745 0 395500 -211.86745 -211.86745 -0.23758534 -0.22601655 0.074551343 -0.56129081 -211.86745 0 395600 -211.86745 -211.86745 -0.071486342 0.054091257 -0.15317939 -0.1153709 -211.86745 0 395677 -211.86745 -211.86745 -0.006517094 -0.00057106136 -0.012854225 -0.0061259955 -211.86745 0 Loop time of 17.4065 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.86685573 -211.867454256 -211.867454256 Force two-norm initial, final = 0.313374 4.83402e-05 Force max component initial, final = 0.275894 4.0328e-05 Final line search alpha, max atom move = 1 4.0328e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.354 | 15.354 | 15.354 | 0.0 | 88.21 Neigh | 0.97346 | 0.97346 | 0.97346 | 0.0 | 5.59 Comm | 0.32492 | 0.32492 | 0.32492 | 0.0 | 1.87 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.01 Other | | 0.7528 | | | 4.33 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: 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 = 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 : 395677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395677 -211.84381 -211.84381 8.2866284 -30.331032 0.022328944 55.168588 -211.84381 0 395700 -211.84404 -211.84404 2.8813271 7.6714322 2.6732757 -1.7007265 -211.84404 0 395800 -211.84407 -211.84407 -0.086428474 -0.43776652 -0.23250855 0.41098964 -211.84407 0 395900 -211.84407 -211.84407 -0.17968135 0.31023818 -0.50522606 -0.34405619 -211.84407 0 396000 -211.84407 -211.84407 0.18358099 -0.14773031 0.30992762 0.38854567 -211.84407 0 396100 -211.84407 -211.84407 -0.16433869 -0.093876168 -0.21755794 -0.18158196 -211.84407 0 396200 -211.84407 -211.84407 0.0018938755 0.0044599843 0.0075283032 -0.006306661 -211.84407 0 396300 -211.84407 -211.84407 -0.0083673053 -0.0096483055 -0.013507171 -0.0019464393 -211.84407 0 396400 -211.84407 -211.84407 0.0057613679 -0.028610824 -0.001078971 0.046973898 -211.84407 0 396403 -211.84407 -211.84407 -0.00058562806 0.00076330357 -0.0027737334 0.00025354568 -211.84407 0 Loop time of 22.2694 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.84380959 -211.844067632 -211.844067632 Force two-norm initial, final = 0.201283 1.93688e-05 Force max component initial, final = 0.173092 8.70298e-06 Final line search alpha, max atom move = 1 8.70298e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.661 | 20.661 | 20.661 | 0.0 | 92.78 Neigh | 0.31823 | 0.31823 | 0.31823 | 0.0 | 1.43 Comm | 0.28648 | 0.28648 | 0.28648 | 0.0 | 1.29 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.08 Other | | 0.985 | | | 4.42 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: 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 = 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 : 396403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396403 -211.83282 -211.83282 2.2881841 -17.428666 -0.068790904 24.362009 -211.83282 0 396500 -211.83288 -211.83288 0.1642034 0.022144857 0.65789326 -0.18742791 -211.83288 0 396600 -211.83288 -211.83288 0.026429729 0.04772102 0.14924149 -0.11767332 -211.83288 0 396700 -211.83288 -211.83288 -0.0054764799 -0.031875687 -0.00078122806 0.016227476 -211.83288 0 396713 -211.83288 -211.83288 0.003693644 0.0087445164 -0.008161154 0.01049757 -211.83288 0 Loop time of 9.58422 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 = -211.832820241 -211.832879084 -211.832879084 Force two-norm initial, final = 0.0959175 5.375e-05 Force max component initial, final = 0.076442 3.29377e-05 Final line search alpha, max atom move = 1 3.29377e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9031 | 8.9031 | 8.9031 | 0.0 | 92.89 Neigh | 0.17496 | 0.17496 | 0.17496 | 0.0 | 1.83 Comm | 0.1553 | 0.1553 | 0.1553 | 0.0 | 1.62 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.22 Other | | 0.3297 | | | 3.44 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: 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 = 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 : 396713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396713 -211.83413 -211.83413 -0.25580898 1.1469175 0.37397547 -2.2883199 -211.83413 0 396800 -211.83413 -211.83413 0.48213171 0.50995058 0.56211929 0.37432525 -211.83413 0 396900 -211.83413 -211.83413 0.028122147 -0.13956907 0.091456199 0.13247932 -211.83413 0 397000 -211.83413 -211.83413 0.1387472 0.43777082 0.054241658 -0.075770892 -211.83413 0 397100 -211.83413 -211.83413 0.0033360923 0.039197507 0.030360905 -0.059550135 -211.83413 0 397200 -211.83413 -211.83413 -0.02805546 -0.13169392 -0.021253243 0.068780784 -211.83413 0 397300 -211.83413 -211.83413 -0.017359154 -0.019200647 -0.0065465317 -0.026330285 -211.83413 0 397400 -211.83413 -211.83413 -0.00029543507 -0.00085126789 -0.00060781736 0.00057278005 -211.83413 0 397500 -211.83413 -211.83413 2.5634592e-06 -5.194139e-05 -0.00011093545 0.00017056722 -211.83413 0 397600 -211.83413 -211.83413 3.8400323e-06 3.9472763e-06 1.0196319e-06 6.5531887e-06 -211.83413 0 397672 -211.83413 -211.83413 2.7595477e-06 1.9177488e-06 1.7591595e-06 4.6017347e-06 -211.83413 0 Loop time of 29.2051 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.834126585 -211.834132736 -211.834132736 Force two-norm initial, final = 0.0101421 1.66006e-08 Force max component initial, final = 0.00718035 1.44395e-08 Final line search alpha, max atom move = 1 1.44395e-08 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.418 | 27.418 | 27.418 | 0.0 | 93.88 Neigh | 0.043703 | 0.043703 | 0.043703 | 0.0 | 0.15 Comm | 0.36661 | 0.36661 | 0.36661 | 0.0 | 1.26 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 0.01 Other | | 1.374 | | | 4.71 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: 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 = 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 : 397672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397672 -211.84769 -211.84769 -6.2241096 14.148583 -0.87020969 -31.950702 -211.84769 0 397700 -211.84778 -211.84778 0.77686494 0.0072571134 3.8716671 -1.5483294 -211.84778 0 397800 -211.84778 -211.84778 0.046363728 0.24454173 -0.094729206 -0.010721339 -211.84778 0 397900 -211.84778 -211.84778 0.076182028 0.027024958 0.10589503 0.095626098 -211.84778 0 398000 -211.84778 -211.84778 0.003231951 0.01426956 -0.011113381 0.006539674 -211.84778 0 398100 -211.84778 -211.84778 -0.0058611832 -0.0071979183 -0.011299212 0.00091358026 -211.84778 0 398200 -211.84778 -211.84778 -7.8959777e-05 0.00037290367 0.00029544962 -0.00090523261 -211.84778 0 398300 -211.84778 -211.84778 7.3248301e-07 5.8494277e-06 8.4946662e-06 -1.2146645e-05 -211.84778 0 398400 -211.84778 -211.84778 -3.5242407e-06 -3.6250215e-06 -3.491194e-06 -3.4565066e-06 -211.84778 0 398500 -211.84778 -211.84778 -8.080813e-08 -1.727698e-07 -4.1563995e-08 -2.8090599e-08 -211.84778 0 398600 -211.84778 -211.84778 -4.2787066e-09 -7.0956706e-09 -6.0713157e-09 3.3086641e-10 -211.84778 0 398690 -211.84778 -211.84778 -1.171397e-08 -1.4584836e-10 -3.150649e-09 -3.1845414e-08 -211.84778 0 Loop time of 30.9412 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 = -211.847694791 -211.847782278 -211.847782278 Force two-norm initial, final = 0.111977 1.01822e-10 Force max component initial, final = 0.100256 9.99274e-11 Final line search alpha, max atom move = 1 9.99274e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.937 | 28.937 | 28.937 | 0.0 | 93.52 Neigh | 0.17761 | 0.17761 | 0.17761 | 0.0 | 0.57 Comm | 0.44097 | 0.44097 | 0.44097 | 0.0 | 1.43 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0021541 | 0.0021541 | 0.0021541 | 0.0 | 0.01 Other | | 1.383 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 398690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398690 -211.87318 -211.87318 -9.236981 32.201837 1.0135859 -60.926366 -211.87318 0 398700 -211.87342 -211.87342 3.9506689 5.5889126 -2.2801321 8.5432263 -211.87342 0 398800 -211.87348 -211.87348 0.82552253 0.60183333 1.8784195 -0.0036852544 -211.87348 0 398900 -211.87348 -211.87348 0.19343344 0.26757051 0.13526441 0.1774654 -211.87348 0 399000 -211.87348 -211.87348 0.10508994 -0.10654589 0.13931905 0.28249665 -211.87348 0 399100 -211.87348 -211.87348 -0.031275375 -0.045533179 -0.02400544 -0.024287506 -211.87348 0 399200 -211.87348 -211.87348 -0.0050118893 -0.007368604 0.017961716 -0.02562878 -211.87348 0 399300 -211.87348 -211.87348 0.013882202 0.027665882 -0.0092909234 0.023271648 -211.87348 0 399400 -211.87348 -211.87348 -0.00043323636 -0.00043734928 -0.00033478625 -0.00052757354 -211.87348 0 399488 -211.87348 -211.87348 -0.0002576215 -0.00058406403 -0.00021879092 2.9990455e-05 -211.87348 0 Loop time of 24.4562 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 = -211.87317755 -211.873481189 -211.873481189 Force two-norm initial, final = 0.220115 2.47437e-06 Force max component initial, final = 0.191166 1.83227e-06 Final line search alpha, max atom move = 1 1.83227e-06 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.091 | 23.091 | 23.091 | 0.0 | 94.42 Neigh | 0.23305 | 0.23305 | 0.23305 | 0.0 | 0.95 Comm | 0.29632 | 0.29632 | 0.29632 | 0.0 | 1.21 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.01 Other | | 0.8337 | | | 3.41 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: 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 = 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 : 399488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399488 -211.9099 -211.9099 -16.510265 44.100024 -1.868068 -91.76275 -211.9099 0 399500 -211.91041 -211.91041 2.3562637 2.5200508 2.8286398 1.7201006 -211.91041 0 399600 -211.91055 -211.91055 0.77567405 -0.73567653 0.38604027 2.6766584 -211.91055 0 399700 -211.91055 -211.91055 -0.57873626 -0.80626274 -0.34573986 -0.58420618 -211.91055 0 399800 -211.91055 -211.91055 0.016547008 0.012859605 0.32655726 -0.28977584 -211.91055 0 399900 -211.91055 -211.91055 -0.011768924 0.051424291 -0.052568096 -0.034162967 -211.91055 0 400000 -211.91055 -211.91055 -0.080981427 0.014237522 -0.19427653 -0.062905276 -211.91055 0 400100 -211.91055 -211.91055 0.031585593 0.07545544 0.015141714 0.0041596239 -211.91055 0 400200 -211.91055 -211.91055 0.00047567705 -0.0092787149 0.0086562266 0.0020495194 -211.91055 0 400300 -211.91055 -211.91055 0.00034219937 0.00021822558 3.9574738e-05 0.00076879779 -211.91055 0 400400 -211.91055 -211.91055 2.4815066e-06 -3.0919907e-07 5.0704503e-06 2.6832685e-06 -211.91055 0 400500 -211.91055 -211.91055 -3.5442854e-10 1.0334507e-08 -1.2700215e-08 1.3024218e-09 -211.91055 0 400600 -211.91055 -211.91055 8.6870441e-11 5.3276967e-10 5.833812e-10 -8.5553954e-10 -211.91055 0 400677 -211.91055 -211.91055 3.0418069e-09 1.6809542e-08 -9.0416472e-10 -6.7799565e-09 -211.91055 0 Loop time of 36.6691 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.909897802 -211.910551483 -211.910551483 Force two-norm initial, final = 0.324896 5.72633e-11 Force max component initial, final = 0.287897 5.27233e-11 Final line search alpha, max atom move = 1 5.27233e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.968 | 33.968 | 33.968 | 0.0 | 92.63 Neigh | 0.52657 | 0.52657 | 0.52657 | 0.0 | 1.44 Comm | 0.49149 | 0.49149 | 0.49149 | 0.0 | 1.34 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0025194 | 0.0025194 | 0.0025194 | 0.0 | 0.01 Other | | 1.68 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 400677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400677 -211.9569 -211.9569 -18.596018 58.006877 -1.0687895 -112.72614 -211.9569 0 400700 -211.95783 -211.95783 -7.1272639 -15.392336 0.15654238 -6.1459979 -211.95783 0 400800 -211.95794 -211.95794 -0.96178203 0.4599987 -1.2091658 -2.136179 -211.95794 0 400900 -211.95794 -211.95794 -0.23414477 -0.18718443 -0.50343055 -0.011819338 -211.95794 0 401000 -211.95795 -211.95795 0.20688601 0.1834743 0.70499504 -0.26781132 -211.95795 0 401100 -211.95795 -211.95795 0.0087483364 0.0039470228 0.0071439228 0.015154064 -211.95795 0 401200 -211.95795 -211.95795 0.0020601222 0.0030764487 0.0010815112 0.0020224068 -211.95795 0 401256 -211.95795 -211.95795 0.0012102818 0.0016760094 -0.00039689685 0.0023517327 -211.95795 0 Loop time of 18.6273 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.956899922 -211.957945797 -211.957945797 Force two-norm initial, final = 0.404696 9.22619e-06 Force max component initial, final = 0.353617 7.37819e-06 Final line search alpha, max atom move = 1 7.37819e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.497 | 16.497 | 16.497 | 0.0 | 88.56 Neigh | 0.97404 | 0.97404 | 0.97404 | 0.0 | 5.23 Comm | 0.36148 | 0.36148 | 0.36148 | 0.0 | 1.94 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.793 | | | 4.26 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: 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 = 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 : 401256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401256 -212.01253 -212.01253 -22.130836 67.209832 -0.93668734 -132.66565 -212.01253 0 401300 -212.01393 -212.01393 1.4359823 2.9059474 1.5035038 -0.10150421 -212.01393 0 401400 -212.01397 -212.01397 -1.4556269 -1.9678623 -3.3608988 0.96188048 -212.01397 0 401500 -212.01399 -212.01399 0.13086231 -0.13797364 0.25744019 0.27312039 -212.01399 0 401600 -212.01399 -212.01399 -0.25886627 -0.10257175 -0.26455523 -0.40947183 -212.01399 0 401700 -212.01399 -212.01399 -0.16940245 -0.27848692 -0.095830495 -0.13388994 -212.01399 0 401800 -212.01399 -212.01399 -0.023170285 0.037743988 0.015911296 -0.12316614 -212.01399 0 401900 -212.01399 -212.01399 -0.033561996 0.032172301 -0.13448498 0.0016266881 -212.01399 0 402000 -212.01399 -212.01399 0.0075728626 -0.043447395 0.018967313 0.047198669 -212.01399 0 402100 -212.01399 -212.01399 3.6529311e-05 1.4135469e-05 5.2102461e-05 4.3350004e-05 -212.01399 0 402200 -212.01399 -212.01399 4.67946e-07 3.0451947e-06 -3.0698252e-06 1.4284684e-06 -212.01399 0 402300 -212.01399 -212.01399 -4.6130229e-08 -3.231586e-08 -8.3087784e-08 -2.2987042e-08 -212.01399 0 402386 -212.01399 -212.01399 2.1465687e-09 6.0374095e-09 3.8854981e-10 1.3746835e-11 -212.01399 0 Loop time of 35.3043 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.012531431 -212.013987632 -212.013987632 Force two-norm initial, final = 0.474671 1.97318e-11 Force max component initial, final = 0.416099 1.89281e-11 Final line search alpha, max atom move = 1 1.89281e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.762 | 31.762 | 31.762 | 0.0 | 89.97 Neigh | 1.4462 | 1.4462 | 1.4462 | 0.0 | 4.10 Comm | 0.61162 | 0.61162 | 0.61162 | 0.0 | 1.73 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.018773 | 0.018773 | 0.018773 | 0.0 | 0.05 Other | | 1.465 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 133 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 : 402386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402386 -212.07472 -212.07472 -25.842745 72.135997 -0.74035544 -148.92388 -212.07472 0 402400 -212.07622 -212.07622 7.6848482 37.236865 3.5294278 -17.711748 -212.07622 0 402500 -212.07654 -212.07654 0.63577606 1.0371544 1.4031165 -0.53294266 -212.07654 0 402600 -212.07655 -212.07655 -0.26600145 -0.22950369 -0.50193623 -0.06656443 -212.07655 0 402700 -212.07655 -212.07655 -0.13102304 -0.23298637 -0.27273783 0.11265507 -212.07655 0 402800 -212.07655 -212.07655 -0.063519023 -0.11667857 0.17806684 -0.25194534 -212.07655 0 402900 -212.07655 -212.07655 -0.0027188725 -0.0040641395 0.0050637833 -0.0091562612 -212.07655 0 403000 -212.07655 -212.07655 0.0038932526 0.014307935 -0.0066329285 0.004004751 -212.07655 0 403100 -212.07655 -212.07655 0.00030540489 0.00038782457 0.000272128 0.0002562621 -212.07655 0 403138 -212.07655 -212.07655 3.0074326e-06 2.5603524e-05 -2.2723792e-05 6.142566e-06 -212.07655 0 Loop time of 23.5996 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 = -212.074723515 -212.076549479 -212.076549479 Force two-norm initial, final = 0.528024 1.14051e-06 Force max component initial, final = 0.467007 2.21235e-07 Final line search alpha, max atom move = 1 2.21235e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.329 | 21.329 | 21.329 | 0.0 | 90.38 Neigh | 0.75462 | 0.75462 | 0.75462 | 0.0 | 3.20 Comm | 0.58451 | 0.58451 | 0.58451 | 0.0 | 2.48 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.01 Other | | 0.9297 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 403138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403138 -212.14087 -212.14087 -26.83808 73.546523 1.9675786 -156.02834 -212.14087 0 403200 -212.14284 -212.14284 0.14531497 -2.2784346 3.5935714 -0.87919186 -212.14284 0 403300 -212.14292 -212.14292 -0.37710675 -0.26844693 -0.093892419 -0.7689809 -212.14292 0 403400 -212.14292 -212.14292 0.036649431 0.14712524 0.28212273 -0.31929968 -212.14292 0 403500 -212.14292 -212.14292 -0.23320241 -0.19211489 -0.12296669 -0.38452567 -212.14292 0 403600 -212.14293 -212.14293 -0.0023389301 0.0033258252 -0.002617049 -0.0077255663 -212.14293 0 403700 -212.14293 -212.14293 -0.0010266782 -0.0041084575 -0.00056944494 0.0015978678 -212.14293 0 403800 -212.14293 -212.14293 1.1341387e-07 1.0225653e-05 -3.1528459e-05 2.1643047e-05 -212.14293 0 403900 -212.14293 -212.14293 -2.2763014e-09 7.0840543e-08 6.544578e-08 -1.4311523e-07 -212.14293 0 403975 -212.14293 -212.14293 3.6335515e-10 6.1526293e-10 1.0055994e-09 -5.3079689e-10 -212.14293 0 Loop time of 25.979 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 = -212.140870225 -212.142926249 -212.142926249 Force two-norm initial, final = 0.55057 7.08938e-12 Force max component initial, final = 0.489186 3.15242e-12 Final line search alpha, max atom move = 1 3.15242e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.699 | 23.699 | 23.699 | 0.0 | 91.22 Neigh | 0.59055 | 0.59055 | 0.59055 | 0.0 | 2.27 Comm | 0.46664 | 0.46664 | 0.46664 | 0.0 | 1.80 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.07 Other | | 1.205 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 403975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403975 -212.20758 -212.20758 -27.909379 69.399323 4.3631379 -157.4906 -212.20758 0 404000 -212.20944 -212.20944 1.8856861 14.393003 -22.638593 13.902648 -212.20944 0 404100 -212.20968 -212.20968 0.87914605 1.3064984 -0.050318924 1.3812587 -212.20968 0 404200 -212.20968 -212.20968 -0.046004241 0.6877243 -0.64936595 -0.17637107 -212.20968 0 404300 -212.20968 -212.20968 -0.38661772 0.12613172 -0.7731216 -0.51286328 -212.20968 0 404400 -212.20968 -212.20968 -0.081162822 -0.37764271 0.084797985 0.04935626 -212.20968 0 404500 -212.20968 -212.20968 -0.018722688 -0.061693873 0.036703588 -0.031177778 -212.20968 0 404600 -212.20968 -212.20968 0.11901869 0.0524072 0.1329925 0.17165637 -212.20968 0 404700 -212.20968 -212.20968 -0.011739977 -0.019544222 -0.0039518776 -0.011723832 -212.20968 0 404800 -212.20968 -212.20968 1.7253408e-07 -0.00011026358 -9.9042346e-05 0.00020982353 -212.20968 0 404900 -212.20968 -212.20968 -1.5336606e-07 -2.4458152e-07 -5.2857374e-08 -1.6265927e-07 -212.20968 0 405000 -212.20968 -212.20968 1.1324599e-09 5.2476563e-09 -8.9435111e-10 -9.5592549e-10 -212.20968 0 405100 -212.20968 -212.20968 -1.7395756e-09 -3.8274193e-09 -1.1480617e-09 -2.4324585e-10 -212.20968 0 405200 -212.20968 -212.20968 -1.6999704e-09 -2.8893337e-09 -1.1901993e-09 -1.0203782e-09 -212.20968 0 405243 -212.20968 -212.20968 -1.1750435e-09 -1.1419263e-09 -2.2555572e-09 -1.27647e-10 -212.20968 0 Loop time of 38.8154 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.207577631 -212.209684999 -212.209684999 Force two-norm initial, final = 0.549477 8.19258e-12 Force max component initial, final = 0.493669 7.06934e-12 Final line search alpha, max atom move = 1 7.06934e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.917 | 35.917 | 35.917 | 0.0 | 92.53 Neigh | 0.59371 | 0.59371 | 0.59371 | 0.0 | 1.53 Comm | 0.65571 | 0.65571 | 0.65571 | 0.0 | 1.69 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0027151 | 0.0027151 | 0.0027151 | 0.0 | 0.01 Other | | 1.646 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 405243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405243 -212.27096 -212.27096 -27.354532 58.886602 7.1143846 -148.06458 -212.27096 0 405300 -212.27276 -212.27276 -1.8730128 -0.80910335 -2.8193217 -1.9906134 -212.27276 0 405400 -212.27284 -212.27284 -1.0093002 -1.4443183 0.055246087 -1.6388284 -212.27284 0 405500 -212.27285 -212.27285 -0.52765784 -0.23370132 0.060305898 -1.4095781 -212.27285 0 405600 -212.27286 -212.27286 2.2899396 1.0262057 1.3807657 4.4628475 -212.27286 0 405700 -212.27286 -212.27286 -0.00021106481 0.0016418325 0.0038053844 -0.0060804114 -212.27286 0 405800 -212.27286 -212.27286 -0.0069030025 -0.01627365 -0.0027761885 -0.0016591688 -212.27286 0 405900 -212.27286 -212.27286 0.00061440237 0.00064055193 0.000664234 0.00053842119 -212.27286 0 405965 -212.27286 -212.27286 -3.4802602e-06 -2.1697851e-06 -4.7852788e-06 -3.4857167e-06 -212.27286 0 Loop time of 22.825 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 = -212.270955282 -212.272860475 -212.272860475 Force two-norm initial, final = 0.509378 3.05416e-07 Force max component initial, final = 0.464027 6.78825e-08 Final line search alpha, max atom move = 1 6.78825e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.277 | 20.277 | 20.277 | 0.0 | 88.84 Neigh | 1.1857 | 1.1857 | 1.1857 | 0.0 | 5.19 Comm | 0.38231 | 0.38231 | 0.38231 | 0.0 | 1.67 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.09 Modify | 0.022005 | 0.022005 | 0.022005 | 0.0 | 0.10 Other | | 0.9368 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 405965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405965 -212.32677 -212.32677 -27.09194 43.398185 8.4212885 -133.09529 -212.32677 0 406000 -212.32815 -212.32815 1.2711254 3.001097 -5.3395393 6.1518186 -212.32815 0 406100 -212.32829 -212.32829 0.30819976 0.11366602 0.45361628 0.35731697 -212.32829 0 406200 -212.32829 -212.32829 -0.0027099487 -0.050640594 0.16014666 -0.11763591 -212.32829 0 406300 -212.3283 -212.3283 -0.2193392 0.18184608 -0.39393052 -0.44593316 -212.3283 0 406400 -212.3283 -212.3283 -0.042120249 -0.19140045 0.14752891 -0.082489203 -212.3283 0 406500 -212.3283 -212.3283 -0.0036721447 -0.0020029547 -0.0059237632 -0.0030897162 -212.3283 0 406600 -212.3283 -212.3283 -0.007060094 -0.021656962 0.0037621065 -0.0032854263 -212.3283 0 406700 -212.3283 -212.3283 5.4829034e-05 0.0011605488 -0.0010363766 4.0314935e-05 -212.3283 0 406800 -212.3283 -212.3283 1.479665e-05 2.1320573e-05 8.9702217e-06 1.4099156e-05 -212.3283 0 406900 -212.3283 -212.3283 -7.3278923e-10 1.3714098e-09 -2.2102206e-09 -1.3595569e-09 -212.3283 0 406946 -212.3283 -212.3283 9.1368849e-10 1.5617713e-10 9.184635e-10 1.6664248e-09 -212.3283 0 Loop time of 30.7262 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 = -212.326773228 -212.328295646 -212.328295646 Force two-norm initial, final = 0.447847 9.45271e-12 Force max component initial, final = 0.417034 5.22248e-12 Final line search alpha, max atom move = 1 5.22248e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.055 | 28.055 | 28.055 | 0.0 | 91.31 Neigh | 0.99117 | 0.99117 | 0.99117 | 0.0 | 3.23 Comm | 0.53773 | 0.53773 | 0.53773 | 0.0 | 1.75 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 1.14 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 406946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406946 -212.371 -212.371 -18.650121 27.727696 14.568377 -98.246436 -212.371 0 407000 -212.37182 -212.37182 -2.4921512 -3.4893507 -9.9238906 5.9367878 -212.37182 0 407100 -212.37191 -212.37191 -1.7444449 -5.1298069 -1.65313 1.5496022 -212.37191 0 407200 -212.37192 -212.37192 0.06198154 -0.021683363 0.14167245 0.065955532 -212.37192 0 407300 -212.37193 -212.37193 0.0020876698 0.0046961995 0.00071997085 0.00084683909 -212.37193 0 407400 -212.37193 -212.37193 0.044777507 0.077984921 0.050958622 0.005388979 -212.37193 0 407500 -212.37193 -212.37193 0.0063079788 -0.0042958761 0.0040963936 0.019123419 -212.37193 0 407600 -212.37193 -212.37193 0.018252875 0.017370879 -0.00080543816 0.038193185 -212.37193 0 407690 -212.37193 -212.37193 -0.0077722183 -0.0090788134 -0.0086327719 -0.0056050696 -212.37193 0 Loop time of 24.2421 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 = -212.37099745 -212.371925819 -212.371925819 Force two-norm initial, final = 0.330139 4.30501e-05 Force max component initial, final = 0.307782 2.84337e-05 Final line search alpha, max atom move = 1 2.84337e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.25 | 21.25 | 21.25 | 0.0 | 87.66 Neigh | 1.7329 | 1.7329 | 1.7329 | 0.0 | 7.15 Comm | 0.26789 | 0.26789 | 0.26789 | 0.0 | 1.11 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.01 Other | | 0.9897 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 210 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407690 -212.40021 -212.40021 -10.941386 6.7717025 24.593063 -64.188922 -212.40021 0 407700 -212.40047 -212.40047 1.1671896 -17.78477 10.072548 11.213791 -212.40047 0 407800 -212.4006 -212.4006 0.34879107 0.49873739 0.14702908 0.40060672 -212.4006 0 407900 -212.40061 -212.40061 -0.13330354 -0.36942927 0.10552663 -0.13600798 -212.40061 0 408000 -212.40061 -212.40061 -0.17149203 0.31502515 -0.20852117 -0.62098006 -212.40061 0 408100 -212.40061 -212.40061 -0.088040717 -0.14831986 -0.073657903 -0.042144391 -212.40061 0 408200 -212.40061 -212.40061 -0.0052521742 -0.031697462 0.026194359 -0.01025342 -212.40061 0 408300 -212.40061 -212.40061 0.0040069802 -0.0091373502 0.012924335 0.0082339557 -212.40061 0 408400 -212.40061 -212.40061 -1.1179863e-06 4.9055275e-06 -9.2569592e-05 8.4310105e-05 -212.40061 0 408460 -212.40061 -212.40061 5.4181536e-06 -0.00041226595 0.00029793899 0.00013058142 -212.40061 0 Loop time of 24.1189 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 = -212.400205165 -212.400610018 -212.400610018 Force two-norm initial, final = 0.220995 1.70369e-06 Force max component initial, final = 0.201061 1.2912e-06 Final line search alpha, max atom move = 1 1.2912e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.227 | 22.227 | 22.227 | 0.0 | 92.16 Neigh | 0.62429 | 0.62429 | 0.62429 | 0.0 | 2.59 Comm | 0.47065 | 0.47065 | 0.47065 | 0.0 | 1.95 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.01 Other | | 0.7949 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 408460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408460 -212.41234 -212.41234 -5.7961655 -18.212008 29.910135 -29.086624 -212.41234 0 408500 -212.41242 -212.41242 0.017578897 -0.79152862 -1.4464011 2.2906664 -212.41242 0 408600 -212.41242 -212.41242 0.13412046 0.60816696 0.19229611 -0.3981017 -212.41242 0 408700 -212.41242 -212.41242 -0.11675883 -0.47289251 0.24370371 -0.1210877 -212.41242 0 408800 -212.41242 -212.41242 -0.1054542 0.10012076 0.047468432 -0.46395179 -212.41242 0 408900 -212.41242 -212.41242 -0.038997075 -0.0064065905 -0.0035146409 -0.10706999 -212.41242 0 409000 -212.41242 -212.41242 -0.00031492789 0.001798572 -0.002154947 -0.0005884087 -212.41242 0 409008 -212.41242 -212.41242 0.00061320927 0.0016732741 -0.00082541688 0.00099177059 -212.41242 0 Loop time of 16.8496 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.412340232 -212.412424978 -212.412424978 Force two-norm initial, final = 0.143949 9.62188e-06 Force max component initial, final = 0.0936814 5.24106e-06 Final line search alpha, max atom move = 1 5.24106e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.759 | 15.759 | 15.759 | 0.0 | 93.53 Neigh | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.87 Comm | 0.21453 | 0.21453 | 0.21453 | 0.0 | 1.27 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.01 Other | | 0.7289 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 409008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409008 -212.40744 -212.40744 3.63407 -40.121609 35.737302 15.286517 -212.40744 0 409100 -212.40748 -212.40748 0.36390755 0.40293795 0.93187143 -0.24308672 -212.40748 0 409200 -212.40748 -212.40748 0.13092207 -0.18349364 0.22296626 0.35329359 -212.40748 0 409300 -212.40748 -212.40748 0.037386177 0.038129109 0.063460874 0.010568547 -212.40748 0 409400 -212.40748 -212.40748 -0.03505044 -0.011053243 -0.072343721 -0.021754355 -212.40748 0 409500 -212.40748 -212.40748 0.037695498 0.022082861 0.030979557 0.060024076 -212.40748 0 409600 -212.40748 -212.40748 -0.015107134 -0.011492794 -0.013600727 -0.020227881 -212.40748 0 409700 -212.40748 -212.40748 -0.00089741702 0.0036642709 0.0048926332 -0.011249155 -212.40748 0 409800 -212.40748 -212.40748 0.0014668387 -0.0032900491 0.0051953769 0.0024951882 -212.40748 0 409900 -212.40748 -212.40748 -0.0030495971 -0.0037658699 -0.0034192829 -0.0019636387 -212.40748 0 410000 -212.40748 -212.40748 -0.001164933 0.0075377807 -0.00084959621 -0.010182983 -212.40748 0 410100 -212.40748 -212.40748 -0.00037519659 -0.00046656571 -0.00028318912 -0.00037583493 -212.40748 0 410116 -212.40748 -212.40748 0.0067954574 0.0073223715 0.0075899984 0.0054740024 -212.40748 0 Loop time of 33.7166 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 = -212.407437913 -212.407484218 -212.407484218 Force two-norm initial, final = 0.175298 3.72485e-05 Force max component initial, final = 0.12566 2.37684e-05 Final line search alpha, max atom move = 1 2.37684e-05 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.545 | 31.545 | 31.545 | 0.0 | 93.56 Neigh | 0.080781 | 0.080781 | 0.080781 | 0.0 | 0.24 Comm | 0.52951 | 0.52951 | 0.52951 | 0.0 | 1.57 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.018622 | 0.018622 | 0.018622 | 0.0 | 0.06 Other | | 1.542 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 410116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410116 -212.38742 -212.38742 6.5633519 -62.195612 38.465125 43.420542 -212.38742 0 410200 -212.38765 -212.38765 -0.068759381 0.0011009347 -0.50789528 0.30051621 -212.38765 0 410300 -212.38765 -212.38765 -0.18382824 -0.14251672 -0.29701163 -0.11195635 -212.38765 0 410400 -212.38765 -212.38765 -0.033560396 -0.026178104 0.17826151 -0.25276459 -212.38765 0 410500 -212.38765 -212.38765 -0.004728923 -0.0087435031 -0.010040721 0.0045974555 -212.38765 0 410600 -212.38765 -212.38765 0.0096007164 0.0049434549 0.0059146624 0.017944032 -212.38765 0 410700 -212.38765 -212.38765 0.0001134701 -0.0034408419 0.0005226813 0.0032585709 -212.38765 0 410800 -212.38765 -212.38765 -8.3910735e-05 -0.00026391107 4.9062376e-05 -3.6883513e-05 -212.38765 0 410900 -212.38765 -212.38765 -5.5535333e-05 -1.134289e-05 -0.00010044582 -5.4817285e-05 -212.38765 0 411000 -212.38765 -212.38765 4.3635001e-07 -3.1115855e-07 9.4188583e-07 6.7832274e-07 -212.38765 0 411100 -212.38765 -212.38765 1.7006066e-07 2.331472e-07 2.1503985e-07 6.199492e-08 -212.38765 0 411200 -212.38765 -212.38765 1.3601738e-08 5.9719521e-09 -1.787104e-08 5.2704303e-08 -212.38765 0 411271 -212.38765 -212.38765 8.2172167e-11 8.1570944e-10 7.6999003e-11 -6.4619194e-10 -212.38765 0 Loop time of 36.6684 on 1 procs for 1155 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 = -212.387418691 -212.387652659 -212.387652659 Force two-norm initial, final = 0.268308 4.62396e-12 Force max component initial, final = 0.1948 2.55566e-12 Final line search alpha, max atom move = 1 2.55566e-12 Iterations, force evaluations = 1155 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.861 | 33.861 | 33.861 | 0.0 | 92.34 Neigh | 0.17946 | 0.17946 | 0.17946 | 0.0 | 0.49 Comm | 0.85632 | 0.85632 | 0.85632 | 0.0 | 2.34 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.06 Modify | 0.018893 | 0.018893 | 0.018893 | 0.0 | 0.05 Other | | 1.732 | | | 4.72 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: 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 = 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 : 411271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411271 -212.35564 -212.35564 13.676378 -75.252979 41.802569 74.479546 -212.35564 0 411300 -212.35612 -212.35612 -0.77338601 -1.4347922 -0.78023244 -0.10513342 -212.35612 0 411400 -212.35617 -212.35617 -0.28378118 -0.46577489 -0.093532444 -0.2920362 -212.35617 0 411500 -212.35618 -212.35618 0.42532337 0.61555714 0.38926772 0.27114527 -212.35618 0 411600 -212.35618 -212.35618 -0.00094108414 0.00021945983 -0.082297365 0.079254653 -212.35618 0 411700 -212.35618 -212.35618 0.023228995 -0.12113412 0.082994049 0.10782705 -212.35618 0 411800 -212.35618 -212.35618 0.012493407 0.018227854 0.075649325 -0.056396959 -212.35618 0 411900 -212.35618 -212.35618 0.0065323616 0.071171627 -0.035500536 -0.016074007 -212.35618 0 412000 -212.35618 -212.35618 0.0047534688 0.0051589277 0.0059025222 0.0031989566 -212.35618 0 412011 -212.35618 -212.35618 -0.007440879 -0.0095090412 -0.0074325636 -0.0053810322 -212.35618 0 Loop time of 23.9915 on 1 procs for 740 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.355636071 -212.356175571 -212.356175571 Force two-norm initial, final = 0.36012 4.65047e-05 Force max component initial, final = 0.235707 2.97967e-05 Final line search alpha, max atom move = 1 2.97967e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.019 | 22.019 | 22.019 | 0.0 | 91.78 Neigh | 0.48328 | 0.48328 | 0.48328 | 0.0 | 2.01 Comm | 0.45555 | 0.45555 | 0.45555 | 0.0 | 1.90 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.062757 | 0.062757 | 0.062757 | 0.0 | 0.26 Other | | 0.9701 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 412011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412011 -212.32511 -212.32511 15.584588 -0.7647555 -29.622116 77.140636 -212.32511 0 412100 -212.32557 -212.32557 1.0484607 1.1808617 1.4975071 0.4670132 -212.32557 0 412200 -212.32558 -212.32558 0.24251682 0.25388622 0.37790813 0.095756107 -212.32558 0 412300 -212.32559 -212.32559 0.075381289 0.036298087 0.0039773293 0.18586845 -212.32559 0 412400 -212.32559 -212.32559 0.15899405 0.77249506 -0.077356194 -0.21815672 -212.32559 0 412500 -212.32559 -212.32559 -0.018987785 -0.0093113541 -0.030719801 -0.0169322 -212.32559 0 412600 -212.32559 -212.32559 6.5958813e-06 -8.3245656e-06 0.00014557995 -0.00011746774 -212.32559 0 412700 -212.32559 -212.32559 8.306834e-05 3.7930401e-05 0.00012502526 8.6249359e-05 -212.32559 0 412800 -212.32559 -212.32559 -7.6580304e-10 -3.6521173e-09 -1.7416934e-09 3.0964016e-09 -212.32559 0 412900 -212.32559 -212.32559 8.6770371e-10 6.1923368e-10 1.8841421e-09 9.9735387e-11 -212.32559 0 412932 -212.32559 -212.32559 -3.4167784e-11 -2.4660162e-10 -3.8318103e-10 5.2727929e-10 -212.32559 0 Loop time of 29.6966 on 1 procs for 921 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 = -212.325106166 -212.325586174 -212.325586174 Force two-norm initial, final = 0.263531 2.83994e-12 Force max component initial, final = 0.241641 1.6515e-12 Final line search alpha, max atom move = 1 1.6515e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.517 | 27.517 | 27.517 | 0.0 | 92.66 Neigh | 0.4448 | 0.4448 | 0.4448 | 0.0 | 1.50 Comm | 0.35807 | 0.35807 | 0.35807 | 0.0 | 1.21 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.01841 | 0.01841 | 0.01841 | 0.0 | 0.06 Other | | 1.357 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 412932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412932 -212.28069 -212.28069 17.357502 -82.657407 34.577112 100.1528 -212.28069 0 413000 -212.28164 -212.28164 -0.57694523 -0.61293375 -0.67758001 -0.44032192 -212.28164 0 413100 -212.28167 -212.28167 -0.32037281 -0.61235725 0.043797634 -0.39255883 -212.28167 0 413200 -212.28167 -212.28167 -0.27638216 -0.27222831 -0.71951175 0.16259358 -212.28167 0 413300 -212.28167 -212.28167 -0.025397071 -0.060747855 0.10507228 -0.12051564 -212.28167 0 413400 -212.28167 -212.28167 -0.0057908155 -0.027768607 -0.13892824 0.1493244 -212.28167 0 413500 -212.28167 -212.28167 -0.016483773 -0.0031745366 -0.04248833 -0.0037884518 -212.28167 0 413600 -212.28167 -212.28167 0.00022479927 -0.0014566107 -0.010049482 0.012180491 -212.28167 0 413700 -212.28167 -212.28167 0.017641962 0.027366834 0.01508218 0.010476871 -212.28167 0 413800 -212.28167 -212.28167 -4.1629481e-05 -0.00011190431 0.00072594453 -0.00073892867 -212.28167 0 413812 -212.28167 -212.28167 -0.00017962431 -0.00041534521 -2.2931088e-05 -0.00010059664 -212.28167 0 Loop time of 28.8142 on 1 procs for 880 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.280689454 -212.281669597 -212.281669597 Force two-norm initial, final = 0.4269 2.17899e-06 Force max component initial, final = 0.313757 1.30181e-06 Final line search alpha, max atom move = 1 1.30181e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.084 | 26.084 | 26.084 | 0.0 | 90.52 Neigh | 0.8836 | 0.8836 | 0.8836 | 0.0 | 3.07 Comm | 0.43339 | 0.43339 | 0.43339 | 0.0 | 1.50 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 0.01 Other | | 1.411 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 413812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413812 -212.23448 -212.23448 17.973818 -86.31786 32.031964 108.20735 -212.23448 0 413900 -212.23553 -212.23553 -3.5988635 -2.0929244 -6.0767831 -2.626883 -212.23553 0 414000 -212.23555 -212.23555 -0.40622345 -1.2479051 -0.475968 0.50520275 -212.23555 0 414100 -212.23555 -212.23555 -0.037669096 -0.023392167 0.005284855 -0.094899975 -212.23555 0 414200 -212.23555 -212.23555 0.0033990442 0.022285103 0.001899239 -0.013987209 -212.23555 0 414300 -212.23555 -212.23555 -0.0065275103 -0.010901047 -0.0027630986 -0.0059183859 -212.23555 0 414400 -212.23555 -212.23555 0.0039671402 0.00048597253 0.0071491482 0.0042662999 -212.23555 0 414500 -212.23555 -212.23555 -0.00022154489 -0.0002053259 5.611253e-05 -0.0005154213 -212.23555 0 414528 -212.23555 -212.23555 3.3342592e-08 1.4906771e-07 -2.370494e-07 1.8800947e-07 -212.23555 0 Loop time of 23.3203 on 1 procs for 716 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.234481855 -212.235546243 -212.235546243 Force two-norm initial, final = 0.451389 3.55362e-08 Force max component initial, final = 0.339036 7.89159e-09 Final line search alpha, max atom move = 1 7.89159e-09 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.369 | 21.369 | 21.369 | 0.0 | 91.63 Neigh | 0.47295 | 0.47295 | 0.47295 | 0.0 | 2.03 Comm | 0.25876 | 0.25876 | 0.25876 | 0.0 | 1.11 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.01 Other | | 1.218 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 414528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414528 -212.1898 -212.1898 17.469851 -82.361299 29.72352 105.04733 -212.1898 0 414600 -212.19078 -212.19078 0.95107773 -1.5577866 7.0689399 -2.6579202 -212.19078 0 414700 -212.19081 -212.19081 -0.048230706 -0.076235254 -0.041241581 -0.027215282 -212.19081 0 414800 -212.19081 -212.19081 -0.0070235999 -0.06370783 -0.0057305769 0.048367607 -212.19081 0 414900 -212.19081 -212.19081 0.00089117549 -0.0033395115 0.0033925464 0.0026204916 -212.19081 0 415000 -212.19081 -212.19081 -0.0002623296 -0.0008441636 0.00042775091 -0.00037057611 -212.19081 0 415100 -212.19081 -212.19081 -1.013732e-05 1.5046184e-05 1.7293689e-05 -6.2751832e-05 -212.19081 0 415200 -212.19081 -212.19081 2.0860715e-07 7.4756201e-08 8.1996515e-07 -2.688999e-07 -212.19081 0 415300 -212.19081 -212.19081 2.3499131e-08 -7.4501432e-08 5.9980567e-08 8.5018258e-08 -212.19081 0 415400 -212.19081 -212.19081 5.2927628e-10 -1.0042245e-08 -1.5065329e-09 1.3136607e-08 -212.19081 0 415454 -212.19081 -212.19081 1.1566961e-09 1.1367086e-09 -3.6307355e-09 5.9641151e-09 -212.19081 0 Loop time of 30.4893 on 1 procs for 926 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.18979729 -212.190807625 -212.190807625 Force two-norm initial, final = 0.434674 2.23212e-11 Force max component initial, final = 0.329179 1.86864e-11 Final line search alpha, max atom move = 1 1.86864e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.038 | 28.038 | 28.038 | 0.0 | 91.96 Neigh | 0.63694 | 0.63694 | 0.63694 | 0.0 | 2.09 Comm | 0.56685 | 0.56685 | 0.56685 | 0.0 | 1.86 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.07 Other | | 1.225 | | | 4.02 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: 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 = 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 : 415454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415454 -212.14982 -212.14982 16.627871 -71.726284 25.758771 95.851127 -212.14982 0 415500 -212.15056 -212.15056 -3.2343992 0.77846459 -4.5795387 -5.9021234 -212.15056 0 415600 -212.15061 -212.15061 -0.37293655 0.141532 -0.81545385 -0.4448878 -212.15061 0 415700 -212.15062 -212.15062 0.17413725 0.44155672 -0.24462664 0.32548166 -212.15062 0 415800 -212.15062 -212.15062 0.067203683 0.10270849 0.0039790991 0.094923461 -212.15062 0 415900 -212.15062 -212.15062 -0.011055607 -0.016913296 -0.032991962 0.016738439 -212.15062 0 416000 -212.15062 -212.15062 -0.0010046359 0.0025214113 -0.00071319472 -0.0048221244 -212.15062 0 416100 -212.15062 -212.15062 -1.1384537e-05 -4.7759434e-05 6.9069496e-07 1.2915128e-05 -212.15062 0 416200 -212.15062 -212.15062 3.6453016e-08 3.5002973e-07 -7.3076109e-07 4.9009041e-07 -212.15062 0 416300 -212.15062 -212.15062 -2.7916231e-08 -1.9449309e-08 -3.1261481e-08 -3.3037904e-08 -212.15062 0 416343 -212.15062 -212.15062 2.0070166e-09 -1.3268546e-08 3.8879565e-09 1.5401639e-08 -212.15062 0 Loop time of 29.3537 on 1 procs for 889 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.149816068 -212.150621064 -212.150621064 Force two-norm initial, final = 0.389317 6.57208e-11 Force max component initial, final = 0.300404 4.82636e-11 Final line search alpha, max atom move = 1 4.82636e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.916 | 26.916 | 26.916 | 0.0 | 91.70 Neigh | 0.69992 | 0.69992 | 0.69992 | 0.0 | 2.38 Comm | 0.57946 | 0.57946 | 0.57946 | 0.0 | 1.97 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.022798 | 0.022798 | 0.022798 | 0.0 | 0.08 Other | | 1.135 | | | 3.87 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: 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 = 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 : 416343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416343 -212.11679 -212.11679 15.910782 -56.472217 21.587939 82.616625 -212.11679 0 416400 -212.11731 -212.11731 -1.3906102 1.1083313 -0.63726888 -4.642893 -212.11731 0 416500 -212.11735 -212.11735 0.28877111 0.32972782 0.2494805 0.28710501 -212.11735 0 416600 -212.11735 -212.11735 -0.020621338 -0.11651432 -0.067552826 0.12220314 -212.11735 0 416700 -212.11735 -212.11735 0.0011647762 0.0050367652 -0.01273861 0.011196174 -212.11735 0 416800 -212.11735 -212.11735 -0.0097101469 -0.026614127 0.011285317 -0.013801631 -212.11735 0 416900 -212.11735 -212.11735 -0.0020311396 -0.0010980995 -0.00018506196 -0.0048102573 -212.11735 0 417000 -212.11735 -212.11735 0.00054685433 0.0016487867 -0.00017423538 0.00016601167 -212.11735 0 417100 -212.11735 -212.11735 1.0895128e-06 -2.7577984e-05 2.6597423e-05 4.2490997e-06 -212.11735 0 417200 -212.11735 -212.11735 1.1197495e-07 5.9367119e-08 7.8242391e-08 1.9831535e-07 -212.11735 0 417300 -212.11735 -212.11735 -5.2148404e-09 -7.9902439e-09 -5.3261227e-09 -2.3281546e-09 -212.11735 0 417400 -212.11735 -212.11735 2.5790862e-09 2.888953e-09 2.9556974e-09 1.8926082e-09 -212.11735 0 417500 -212.11735 -212.11735 5.882761e-09 3.7287661e-09 1.9897761e-10 1.3720539e-08 -212.11735 0 417600 -212.11735 -212.11735 -4.8987103e-10 2.3193762e-11 -2.020348e-09 5.2754113e-10 -212.11735 0 417613 -212.11735 -212.11735 -9.5365084e-10 4.7696324e-10 -1.893756e-09 -1.4441597e-09 -212.11735 0 Loop time of 41.2259 on 1 procs for 1270 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.116789127 -212.117347406 -212.117347406 Force two-norm initial, final = 0.325468 7.80193e-12 Force max component initial, final = 0.258958 5.93596e-12 Final line search alpha, max atom move = 1 5.93596e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.381 | 38.381 | 38.381 | 0.0 | 93.10 Neigh | 0.61682 | 0.61682 | 0.61682 | 0.0 | 1.50 Comm | 0.49359 | 0.49359 | 0.49359 | 0.0 | 1.20 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.023527 | 0.023527 | 0.023527 | 0.0 | 0.06 Other | | 1.71 | | | 4.15 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: 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 = 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 : 417613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417613 -212.09246 -212.09246 8.9281021 -43.305788 14.267545 55.82255 -212.09246 0 417700 -212.09274 -212.09274 0.26482667 -0.36652298 1.6192947 -0.45829168 -212.09274 0 417800 -212.09275 -212.09275 0.001353458 -0.2647102 0.077309503 0.19146107 -212.09275 0 417900 -212.09275 -212.09275 -0.28989644 -0.12065182 -0.37315985 -0.37587764 -212.09275 0 418000 -212.09275 -212.09275 -0.090114923 -0.093368231 -0.0033142381 -0.1736623 -212.09275 0 418100 -212.09275 -212.09275 -0.070293571 -0.046600956 -0.063971 -0.10030876 -212.09275 0 418200 -212.09275 -212.09275 0.0042671256 -0.033719778 -0.0057077296 0.052228885 -212.09275 0 418300 -212.09275 -212.09275 0.020282488 0.026013201 0.01658033 0.018253932 -212.09275 0 418400 -212.09275 -212.09275 -0.00053199785 -0.0012396839 -0.0016806662 0.0013243566 -212.09275 0 418500 -212.09275 -212.09275 -7.6608004e-08 -3.4753689e-08 -4.3756472e-08 -1.5131385e-07 -212.09275 0 418578 -212.09275 -212.09275 1.1565639e-08 -5.2369463e-08 7.8551204e-08 8.5151765e-09 -212.09275 0 Loop time of 31.0406 on 1 procs for 965 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.092457248 -212.092746252 -212.092746252 Force two-norm initial, final = 0.229458 3.00972e-10 Force max component initial, final = 0.174993 2.46242e-10 Final line search alpha, max atom move = 1 2.46242e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.006 | 29.006 | 29.006 | 0.0 | 93.45 Neigh | 0.39478 | 0.39478 | 0.39478 | 0.0 | 1.27 Comm | 0.40586 | 0.40586 | 0.40586 | 0.0 | 1.31 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.018474 | 0.018474 | 0.018474 | 0.0 | 0.06 Other | | 1.215 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 418578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418578 -212.07799 -212.07799 7.9479836 -23.174748 9.4578074 37.560892 -212.07799 0 418600 -212.07809 -212.07809 -9.4497432 -5.4049979 -14.411402 -8.5328295 -212.07809 0 418700 -212.0781 -212.0781 -0.18603093 -0.1058856 -0.31450052 -0.13770668 -212.0781 0 418800 -212.07811 -212.07811 -0.10128991 -0.021019715 -0.067326348 -0.21552367 -212.07811 0 418900 -212.07811 -212.07811 -0.13001212 -0.26814408 -0.051978785 -0.069913507 -212.07811 0 419000 -212.07811 -212.07811 0.0029512116 -0.035431381 0.058100117 -0.013815101 -212.07811 0 419100 -212.07811 -212.07811 0.054862014 -0.0057552328 0.13158354 0.038757736 -212.07811 0 419200 -212.07811 -212.07811 0.014818956 -0.019242957 0.036759942 0.026939882 -212.07811 0 419300 -212.07811 -212.07811 -0.00056795897 -0.0012774042 -0.001224251 0.0007977783 -212.07811 0 419400 -212.07811 -212.07811 -5.2727442e-07 -3.3608538e-07 -6.3786253e-07 -6.0787535e-07 -212.07811 0 419500 -212.07811 -212.07811 1.8190829e-09 3.5416089e-09 2.664035e-09 -7.4839509e-10 -212.07811 0 419600 -212.07811 -212.07811 3.8167982e-09 6.7210997e-09 3.4790493e-09 1.2502455e-09 -212.07811 0 419700 -212.07811 -212.07811 1.3203443e-10 9.3644591e-10 1.2362119e-09 -1.7765545e-09 -212.07811 0 419704 -212.07811 -212.07811 -8.6872289e-11 -5.3527646e-10 6.5107194e-10 -3.7641234e-10 -212.07811 0 Loop time of 36.2789 on 1 procs for 1126 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.077992117 -212.078105591 -212.078105591 Force two-norm initial, final = 0.143617 3.15565e-12 Force max component initial, final = 0.117755 2.04117e-12 Final line search alpha, max atom move = 1 2.04117e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.77 | 33.77 | 33.77 | 0.0 | 93.09 Neigh | 0.26056 | 0.26056 | 0.26056 | 0.0 | 0.72 Comm | 0.66027 | 0.66027 | 0.66027 | 0.0 | 1.82 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.023368 | 0.023368 | 0.023368 | 0.0 | 0.06 Other | | 1.564 | | | 4.31 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: 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 = 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 : 419704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419704 -212.07401 -212.07401 3.6445845 -4.4426509 3.7538293 11.622575 -212.07401 0 419800 -212.07402 -212.07402 0.0066308179 -0.28948829 0.11568818 0.19369257 -212.07402 0 419900 -212.07402 -212.07402 0.28702161 0.33612638 0.19269228 0.33224618 -212.07402 0 420000 -212.07402 -212.07402 -0.015859113 0.0088170006 0.050761686 -0.10715603 -212.07402 0 420065 -212.07402 -212.07402 0.0027572203 0.0093352701 0.0083724073 -0.0094360165 -212.07402 0 Loop time of 11.5463 on 1 procs for 361 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.074005779 -212.074020722 -212.074020722 Force two-norm initial, final = 0.0416737 7.7205e-05 Force max component initial, final = 0.0364393 2.95839e-05 Final line search alpha, max atom move = 1 2.95839e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 92.97 Neigh | 0.0086858 | 0.0086858 | 0.0086858 | 0.0 | 0.08 Comm | 0.20895 | 0.20895 | 0.20895 | 0.0 | 1.81 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.037467 | 0.037467 | 0.037467 | 0.0 | 0.32 Other | | 0.5565 | | | 4.82 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420065 -212.08062 -212.08062 -4.562568 6.9109994 -4.1448856 -16.453818 -212.08062 0 420100 -212.08064 -212.08064 -0.11755863 -0.095012278 -0.080510053 -0.17715356 -212.08064 0 420200 -212.08065 -212.08065 0.17791138 0.41348225 0.37741305 -0.25716116 -212.08065 0 420300 -212.08065 -212.08065 0.086252351 0.1743166 -0.086877078 0.17131753 -212.08065 0 420400 -212.08065 -212.08065 0.074290915 0.097761954 0.20610369 -0.080992904 -212.08065 0 420500 -212.08065 -212.08065 -0.00020871318 0.00015691968 -8.3007665e-05 -0.00070005154 -212.08065 0 420600 -212.08065 -212.08065 -0.00045257563 7.8762215e-05 -0.0009211568 -0.00051533232 -212.08065 0 420616 -212.08065 -212.08065 -2.2778562e-06 4.5628338e-06 1.493514e-07 -1.1545754e-05 -212.08065 0 Loop time of 17.7002 on 1 procs for 551 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 = -212.080620525 -212.080645644 -212.080645644 Force two-norm initial, final = 0.058592 3.61399e-07 Force max component initial, final = 0.0515876 7.10321e-08 Final line search alpha, max atom move = 1 7.10321e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.584 | 16.584 | 16.584 | 0.0 | 93.69 Neigh | 0.1166 | 0.1166 | 0.1166 | 0.0 | 0.66 Comm | 0.24526 | 0.24526 | 0.24526 | 0.0 | 1.39 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.01 Other | | 0.7531 | | | 4.26 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: 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 = 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 : 420616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420616 -212.09757 -212.09757 -7.1625 27.153161 -9.1506365 -39.490025 -212.09757 0 420700 -212.0977 -212.0977 0.42172623 0.074619622 0.38094506 0.80961401 -212.0977 0 420800 -212.0977 -212.0977 0.0038391131 -0.490353 -0.054600405 0.55647075 -212.0977 0 420900 -212.0977 -212.0977 0.056460401 0.28595176 0.0036614371 -0.12023199 -212.0977 0 421000 -212.0977 -212.0977 0.0055006149 0.060856641 0.13750327 -0.18185807 -212.0977 0 421100 -212.0977 -212.0977 -0.018518165 -0.020451526 0.022886287 -0.057989257 -212.0977 0 421200 -212.0977 -212.0977 -0.018388086 -0.017413894 -0.021635861 -0.016114502 -212.0977 0 421224 -212.0977 -212.0977 0.00046171164 0.00071447718 0.0011989971 -0.00052833939 -212.0977 0 Loop time of 19.7205 on 1 procs for 608 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.097565495 -212.097704407 -212.097704407 Force two-norm initial, final = 0.155381 1.43857e-05 Force max component initial, final = 0.123809 3.75905e-06 Final line search alpha, max atom move = 1 3.75905e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 94.04 Neigh | 0.20827 | 0.20827 | 0.20827 | 0.0 | 1.06 Comm | 0.3107 | 0.3107 | 0.3107 | 0.0 | 1.58 Output | 0.02069 | 0.02069 | 0.02069 | 0.0 | 0.10 Modify | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.09 Other | | 0.6172 | | | 3.13 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: 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 : 421224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421224 -212.1241 -212.1241 -11.320811 42.969001 -15.623014 -61.308421 -212.1241 0 421300 -212.12441 -212.12441 0.31715802 -0.15572799 -1.2632012 2.3704033 -212.12441 0 421400 -212.12443 -212.12443 0.054909475 0.051020646 -0.10327623 0.21698401 -212.12443 0 421500 -212.12443 -212.12443 0.011517308 0.084953686 -0.036013418 -0.014388344 -212.12443 0 421600 -212.12443 -212.12443 0.047092474 0.064719653 -0.013194614 0.089752382 -212.12443 0 421700 -212.12443 -212.12443 0.013368863 0.037070984 0.0076155248 -0.0045799197 -212.12443 0 421800 -212.12443 -212.12443 -1.2761174e-05 6.9514837e-05 6.3219053e-05 -0.00017101741 -212.12443 0 421900 -212.12443 -212.12443 -5.174096e-05 -5.0617631e-05 -1.2775823e-05 -9.1829428e-05 -212.12443 0 422000 -212.12443 -212.12443 1.3545093e-08 -2.2320109e-06 2.5275711e-06 -2.5492497e-07 -212.12443 0 422012 -212.12443 -212.12443 8.2736416e-10 5.6145633e-08 1.4602436e-08 -6.8265977e-08 -212.12443 0 Loop time of 25.541 on 1 procs for 788 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.124097292 -212.124433581 -212.124433581 Force two-norm initial, final = 0.243451 2.81169e-10 Force max component initial, final = 0.192203 2.1403e-10 Final line search alpha, max atom move = 1 2.1403e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.659 | 23.659 | 23.659 | 0.0 | 92.63 Neigh | 0.7005 | 0.7005 | 0.7005 | 0.0 | 2.74 Comm | 0.34836 | 0.34836 | 0.34836 | 0.0 | 1.36 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.01 Other | | 0.8311 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 422012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422012 -212.15889 -212.15889 -15.193894 58.797472 -20.70345 -83.675703 -212.15889 0 422100 -212.15948 -212.15948 0.52096263 4.2123891 -5.2868967 2.6373954 -212.15948 0 422200 -212.15948 -212.15948 -0.68162475 -1.1036316 0.41295555 -1.3541982 -212.15948 0 422300 -212.15948 -212.15948 -0.30314755 -0.36462483 -0.15648993 -0.38832789 -212.15948 0 422400 -212.15948 -212.15948 0.0074363452 0.0097421791 -0.0052628402 0.017829697 -212.15948 0 422500 -212.15948 -212.15948 0.017656482 0.083550297 0.0090030041 -0.039583855 -212.15948 0 422600 -212.15948 -212.15948 0.00094084636 0.0021284171 -0.0003060607 0.0010001826 -212.15948 0 422700 -212.15948 -212.15948 5.6402381e-05 0.00012352361 -0.00014294203 0.00018862555 -212.15948 0 422800 -212.15948 -212.15948 4.9357645e-07 2.2626672e-07 3.9993836e-07 8.5452428e-07 -212.15948 0 422900 -212.15948 -212.15948 1.6638098e-07 1.5547775e-07 3.2841989e-07 1.5245308e-08 -212.15948 0 423000 -212.15948 -212.15948 2.8736514e-08 4.1807615e-08 4.8182762e-08 -3.7808337e-09 -212.15948 0 423100 -212.15948 -212.15948 -8.9050456e-11 1.5298644e-09 8.5912441e-11 -1.8829282e-09 -212.15948 0 423200 -212.15948 -212.15948 -1.7226325e-09 -1.5617405e-09 2.2041222e-10 -3.8265692e-09 -212.15948 0 423212 -212.15948 -212.15948 2.2145201e-09 3.8504369e-09 3.1277295e-09 -3.3460621e-10 -212.15948 0 Loop time of 38.6731 on 1 procs for 1200 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.158893084 -212.159484745 -212.159484745 Force two-norm initial, final = 0.331684 1.59975e-11 Force max component initial, final = 0.262302 1.20662e-11 Final line search alpha, max atom move = 1 1.20662e-11 Iterations, force evaluations = 1200 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.424 | 35.424 | 35.424 | 0.0 | 91.60 Neigh | 0.61866 | 0.61866 | 0.61866 | 0.0 | 1.60 Comm | 0.7698 | 0.7698 | 0.7698 | 0.0 | 1.99 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0026503 | 0.0026503 | 0.0026503 | 0.0 | 0.01 Other | | 1.858 | | | 4.80 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: 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 = 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 : 423212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423212 -212.20007 -212.20007 -18.930475 69.116985 -26.840201 -99.06821 -212.20007 0 423300 -212.20091 -212.20091 1.0107861 -0.34458303 1.1435183 2.2334231 -212.20091 0 423400 -212.20092 -212.20092 0.26587509 0.13462036 0.13661133 0.52639358 -212.20092 0 423500 -212.20092 -212.20092 0.059169744 0.091391531 0.11117419 -0.025056491 -212.20092 0 423600 -212.20092 -212.20092 0.010984833 0.023675653 -0.0015577509 0.010836597 -212.20092 0 423700 -212.20092 -212.20092 0.0023131512 0.0016327221 0.003172707 0.0021340245 -212.20092 0 423800 -212.20092 -212.20092 0.0031614408 -0.0017128834 0.0084172297 0.002779976 -212.20092 0 423900 -212.20092 -212.20092 0.0010916355 0.0031033697 -0.00070029661 0.00087183348 -212.20092 0 424000 -212.20092 -212.20092 1.2269279e-06 -3.9708516e-06 8.8805775e-06 -1.2289422e-06 -212.20092 0 424100 -212.20092 -212.20092 -9.2381774e-09 -1.6354068e-08 -9.6092755e-09 -1.7511885e-09 -212.20092 0 424148 -212.20092 -212.20092 -1.8994771e-09 -1.2255137e-09 -1.0073653e-09 -3.4655524e-09 -212.20092 0 Loop time of 30.5843 on 1 procs for 936 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.200073019 -212.200921816 -212.200921816 Force two-norm initial, final = 0.393272 1.65366e-11 Force max component initial, final = 0.310519 1.08638e-11 Final line search alpha, max atom move = 1 1.08638e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.999 | 27.999 | 27.999 | 0.0 | 91.55 Neigh | 0.79615 | 0.79615 | 0.79615 | 0.0 | 2.60 Comm | 0.62132 | 0.62132 | 0.62132 | 0.0 | 2.03 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.07 Other | | 1.145 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 424148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424148 -212.24523 -212.24523 -17.336124 79.346285 -29.304253 -102.0504 -212.24523 0 424200 -212.24619 -212.24619 2.8526278 5.5082014 -6.7104981 9.76018 -212.24619 0 424300 -212.24622 -212.24622 -0.00087965619 0.057126009 0.31925933 -0.37902431 -212.24622 0 424400 -212.24622 -212.24622 0.035227887 0.10388931 -0.041443889 0.043238234 -212.24622 0 424500 -212.24622 -212.24622 0.37187877 0.2908548 0.34466597 0.48011555 -212.24622 0 424600 -212.24622 -212.24622 0.015969969 0.0054123345 0.01837123 0.024126343 -212.24622 0 424700 -212.24622 -212.24622 -8.1456763e-05 4.2679104e-05 -7.2031427e-05 -0.00021501797 -212.24622 0 424800 -212.24622 -212.24622 -0.00015273139 -9.1968065e-05 -0.00024381898 -0.00012240713 -212.24622 0 424900 -212.24622 -212.24622 -1.5066388e-06 6.977554e-09 -3.0165642e-06 -1.5103299e-06 -212.24622 0 425000 -212.24622 -212.24622 2.1169657e-07 2.4268716e-07 3.9008196e-07 2.3206067e-09 -212.24622 0 425100 -212.24622 -212.24622 1.4926095e-07 2.3493562e-07 3.8137347e-07 -1.6852624e-07 -212.24622 0 425200 -212.24622 -212.24622 2.060328e-08 1.1807341e-07 2.3044388e-07 -2.8670746e-07 -212.24622 0 425300 -212.24622 -212.24622 -5.8872099e-09 -7.0322855e-08 -3.9857418e-08 9.2518643e-08 -212.24622 0 425341 -212.24622 -212.24622 -1.9667065e-07 -1.4683823e-07 -1.0578915e-07 -3.3738459e-07 -212.24622 0 Loop time of 38.5191 on 1 procs for 1193 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.245228624 -212.246222496 -212.246222496 Force two-norm initial, final = 0.421323 1.21291e-09 Force max component initial, final = 0.319821 1.05751e-09 Final line search alpha, max atom move = 1 1.05751e-09 Iterations, force evaluations = 1193 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.585 | 35.585 | 35.585 | 0.0 | 92.38 Neigh | 0.44624 | 0.44624 | 0.44624 | 0.0 | 1.16 Comm | 0.70201 | 0.70201 | 0.70201 | 0.0 | 1.82 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0026112 | 0.0026112 | 0.0026112 | 0.0 | 0.01 Other | | 1.783 | | | 4.63 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: 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 = 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 : 425341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425341 -212.29111 -212.29111 -17.065016 80.308992 -31.281438 -100.2226 -212.29111 0 425400 -212.29209 -212.29209 -7.9227469 0.11710421 -4.1185579 -19.766787 -212.29209 0 425500 -212.29214 -212.29214 -0.73139382 1.1385067 -1.4182737 -1.9144144 -212.29214 0 425600 -212.29215 -212.29215 -0.038599969 -0.63052131 0.094589663 0.42013174 -212.29215 0 425700 -212.29215 -212.29215 0.15672835 -0.013026199 0.25489739 0.22831385 -212.29215 0 425800 -212.29215 -212.29215 -0.071262534 -0.15588838 0.076441632 -0.13434086 -212.29215 0 425900 -212.29215 -212.29215 0.0066428151 0.0152757 -0.026587128 0.031239874 -212.29215 0 426000 -212.29215 -212.29215 -0.015065478 -0.052583145 -0.03522469 0.042611402 -212.29215 0 426100 -212.29215 -212.29215 0.0035025761 -0.00073930729 0.01162221 -0.00037517486 -212.29215 0 426200 -212.29215 -212.29215 -0.00064659476 -0.00031644428 0.00087878698 -0.002502127 -212.29215 0 426247 -212.29215 -212.29215 -0.00060483857 -0.0011134798 -0.0025267695 0.0018257335 -212.29215 0 Loop time of 29.8772 on 1 procs for 906 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.29111477 -212.292147145 -212.292147145 Force two-norm initial, final = 0.420256 1.09112e-05 Force max component initial, final = 0.314047 7.91785e-06 Final line search alpha, max atom move = 1 7.91785e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.35 | 27.35 | 27.35 | 0.0 | 91.54 Neigh | 0.85523 | 0.85523 | 0.85523 | 0.0 | 2.86 Comm | 0.37488 | 0.37488 | 0.37488 | 0.0 | 1.25 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.08 Other | | 1.274 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 426247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426247 -212.33402 -212.33402 -18.005572 77.619726 -33.310335 -98.326109 -212.33402 0 426300 -212.33491 -212.33491 -0.22845313 -0.10195065 -0.97293924 0.3895305 -212.33491 0 426400 -212.33494 -212.33494 -0.9602233 -0.30039465 0.14346715 -2.7237424 -212.33494 0 426500 -212.33494 -212.33494 -0.034364367 -0.032811273 -0.06616517 -0.0041166572 -212.33494 0 426600 -212.33494 -212.33494 0.00050734323 -0.011119845 -0.016799429 0.029441303 -212.33494 0 426700 -212.33494 -212.33494 3.56011e-07 1.4476352e-06 -4.4839445e-06 4.1043424e-06 -212.33494 0 426800 -212.33494 -212.33494 -1.7423525e-08 -1.3252615e-08 -8.8932036e-08 4.9914076e-08 -212.33494 0 426900 -212.33494 -212.33494 -3.0872762e-09 4.1087618e-10 -4.1430562e-09 -5.5296486e-09 -212.33494 0 426965 -212.33494 -212.33494 -5.6633068e-09 1.3102212e-10 -6.4662742e-09 -1.0654668e-08 -212.33494 0 Loop time of 23.5899 on 1 procs for 718 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.334020717 -212.334942244 -212.334942244 Force two-norm initial, final = 0.411531 3.91768e-11 Force max component initial, final = 0.308059 3.33866e-11 Final line search alpha, max atom move = 1 3.33866e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 91.39 Neigh | 0.63886 | 0.63886 | 0.63886 | 0.0 | 2.71 Comm | 0.36833 | 0.36833 | 0.36833 | 0.0 | 1.56 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.01 Other | | 1.022 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 426965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426965 -212.36965 -212.36965 -15.558481 71.582345 -32.746814 -85.510975 -212.36965 0 427000 -212.37024 -212.37024 -2.7623375 -1.742397 -2.4197712 -4.1248442 -212.37024 0 427100 -212.37031 -212.37031 -1.9442695 -1.1978229 1.9190986 -6.5540843 -212.37031 0 427200 -212.37032 -212.37032 -0.020707529 -0.022649756 -0.0075895861 -0.031883244 -212.37032 0 427300 -212.37032 -212.37032 -0.014004403 -0.029963902 0.009935848 -0.021985156 -212.37032 0 427400 -212.37032 -212.37032 -7.6345006e-05 -0.00012854031 -2.4346275e-05 -7.6148432e-05 -212.37032 0 427500 -212.37032 -212.37032 -9.4598754e-06 -8.4897803e-06 -9.5100094e-06 -1.0379837e-05 -212.37032 0 427600 -212.37032 -212.37032 -9.8164066e-10 -9.4688226e-10 -1.6770328e-09 -3.2100687e-10 -212.37032 0 427700 -212.37032 -212.37032 -5.9400131e-09 5.7249117e-10 -1.3875725e-08 -4.5168052e-09 -212.37032 0 427739 -212.37032 -212.37032 -5.1293402e-09 -3.318252e-09 -4.5192668e-09 -7.5505017e-09 -212.37032 0 Loop time of 24.2065 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.369649617 -212.370315267 -212.370315267 Force two-norm initial, final = 0.368291 3.00025e-11 Force max component initial, final = 0.267875 2.36564e-11 Final line search alpha, max atom move = 1 2.36564e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.221 | 22.221 | 22.221 | 0.0 | 91.80 Neigh | 0.72121 | 0.72121 | 0.72121 | 0.0 | 2.98 Comm | 0.35196 | 0.35196 | 0.35196 | 0.0 | 1.45 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.01 Other | | 0.9099 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 427739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427739 -212.39387 -212.39387 -8.7395043 58.699231 -29.925928 -54.991816 -212.39387 0 427800 -212.39416 -212.39416 -2.9101877 -0.77160818 -5.1971817 -2.7617732 -212.39416 0 427900 -212.39419 -212.39419 -0.91519743 -1.0460383 -1.0243148 -0.67523917 -212.39419 0 428000 -212.39419 -212.39419 -0.32105272 -0.39656454 -0.40802706 -0.15856656 -212.39419 0 428100 -212.39419 -212.39419 -0.0072345126 0.0046068951 0.010462369 -0.036772802 -212.39419 0 428200 -212.39419 -212.39419 -0.007856569 0.025240349 -0.007346487 -0.041463569 -212.39419 0 428300 -212.39419 -212.39419 -0.0050764665 0.0096513251 0.0002332255 -0.02511395 -212.39419 0 428400 -212.39419 -212.39419 -0.0056104769 -0.00075667341 0.0014136109 -0.017488368 -212.39419 0 428500 -212.39419 -212.39419 0.002886939 0.0034523877 0.0024804178 0.0027280116 -212.39419 0 428600 -212.39419 -212.39419 0.0017025224 -0.0015296018 0.003678521 0.0029586479 -212.39419 0 428700 -212.39419 -212.39419 0.0090499743 0.016999839 -0.010449802 0.020599886 -212.39419 0 428705 -212.39419 -212.39419 -0.0034498619 -0.011035967 0.003968412 -0.0032820305 -212.39419 0 Loop time of 30.0205 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.393871136 -212.394189129 -212.394189129 Force two-norm initial, final = 0.271481 3.995e-05 Force max component initial, final = 0.183864 3.45566e-05 Final line search alpha, max atom move = 1 3.45566e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.852 | 27.852 | 27.852 | 0.0 | 92.78 Neigh | 0.44926 | 0.44926 | 0.44926 | 0.0 | 1.50 Comm | 0.32836 | 0.32836 | 0.32836 | 0.0 | 1.09 Output | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.07 Modify | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 0.01 Other | | 1.368 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 428705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428705 -212.40329 -212.40329 -3.3934826 39.959481 -26.999656 -23.140273 -212.40329 0 428800 -212.40336 -212.40336 -0.019176488 -0.075758779 -0.00010438684 0.018333701 -212.40336 0 428900 -212.40336 -212.40336 0.06157457 0.044339559 0.060227612 0.080156538 -212.40336 0 429000 -212.40336 -212.40336 -0.087901362 -0.12771118 -0.11948973 -0.016503174 -212.40336 0 429100 -212.40336 -212.40336 -0.054457412 -0.083273677 -0.021854037 -0.058244523 -212.40336 0 429200 -212.40336 -212.40336 -0.00022445946 -0.010140962 0.0068533201 0.0026142638 -212.40336 0 429300 -212.40336 -212.40336 0.0033239492 0.0022056789 0.0031266097 0.0046395591 -212.40336 0 429400 -212.40336 -212.40336 -0.0085968144 -0.006237707 0.0013961057 -0.020948842 -212.40336 0 429500 -212.40336 -212.40336 -0.0026734438 -0.0021111414 -0.0024279546 -0.0034812354 -212.40336 0 429600 -212.40336 -212.40336 -1.5422534e-06 -2.4020802e-06 -1.8110199e-06 -4.1366006e-07 -212.40336 0 429640 -212.40336 -212.40336 -3.982625e-09 -8.5116131e-09 3.6053711e-09 -7.0416331e-09 -212.40336 0 Loop time of 28.6678 on 1 procs for 935 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 = -212.403290475 -212.403360061 -212.403360061 Force two-norm initial, final = 0.168313 1.7209e-10 Force max component initial, final = 0.125157 3.7934e-11 Final line search alpha, max atom move = 0.5 1.8967e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.878 | 26.878 | 26.878 | 0.0 | 93.76 Neigh | 0.18999 | 0.18999 | 0.18999 | 0.0 | 0.66 Comm | 0.32942 | 0.32942 | 0.32942 | 0.0 | 1.15 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 0.01 Other | | 1.268 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 429640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429640 -212.3957 -212.3957 4.1419886 14.558213 -21.706758 19.574511 -212.3957 0 429700 -212.39574 -212.39574 0.64530246 -1.3071069 2.1747077 1.0683066 -212.39574 0 429800 -212.39574 -212.39574 0.019379304 -0.33449975 0.18308825 0.20954942 -212.39574 0 429900 -212.39574 -212.39574 0.37713155 0.48735778 0.43665658 0.20738029 -212.39574 0 430000 -212.39575 -212.39575 0.11790416 0.70314313 -0.58676743 0.2373368 -212.39575 0 430100 -212.39575 -212.39575 0.045720842 -0.037030486 -0.0065008404 0.18069385 -212.39575 0 430200 -212.39575 -212.39575 0.0024613054 0.041199808 0.059432587 -0.093248478 -212.39575 0 430300 -212.39575 -212.39575 0.018482021 0.023281668 0.028290922 0.0038734736 -212.39575 0 430400 -212.39575 -212.39575 8.9982757e-06 -0.0080061844 0.0066005715 0.0014326077 -212.39575 0 430411 -212.39575 -212.39575 -6.546142e-05 -0.0086182266 0.0040490875 0.0043727549 -212.39575 0 Loop time of 23.5227 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395698045 -212.395746155 -212.395746155 Force two-norm initial, final = 0.103264 3.65177e-05 Force max component initial, final = 0.0679862 2.69916e-05 Final line search alpha, max atom move = 1 2.69916e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.964 | 21.964 | 21.964 | 0.0 | 93.37 Neigh | 0.059504 | 0.059504 | 0.059504 | 0.0 | 0.25 Comm | 0.42234 | 0.42234 | 0.42234 | 0.0 | 1.80 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.09 Other | | 1.055 | | | 4.48 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: 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 = 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 : 430411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430411 -212.37104 -212.37104 12.475768 -7.3000882 -14.0451 58.772492 -212.37104 0 430500 -212.37135 -212.37135 0.65860818 0.10692184 0.27564428 1.5932584 -212.37135 0 430600 -212.37135 -212.37135 0.93842374 1.1404046 0.90217804 0.77268858 -212.37135 0 430700 -212.37135 -212.37135 -0.33009271 0.20146288 -0.31654411 -0.87519691 -212.37135 0 430800 -212.37135 -212.37135 0.038889163 -0.23208557 0.1388144 0.20993866 -212.37135 0 430900 -212.37135 -212.37135 0.001152475 -0.0026074023 -0.0021800855 0.0082449129 -212.37135 0 431000 -212.37135 -212.37135 -4.9370794e-05 0.00054966228 0.00023313179 -0.00093090645 -212.37135 0 431100 -212.37135 -212.37135 -4.6826749e-05 -0.00015285445 -0.00023373784 0.00024611205 -212.37135 0 431200 -212.37135 -212.37135 -2.6502494e-08 -3.5150403e-08 -1.6065942e-08 -2.8291137e-08 -212.37135 0 431228 -212.37135 -212.37135 3.3617012e-09 1.9067002e-09 6.4721218e-09 1.7062817e-09 -212.37135 0 Loop time of 25.1181 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 = -212.371040837 -212.371351437 -212.371351437 Force two-norm initial, final = 0.194736 2.27315e-10 Force max component initial, final = 0.184082 5.27719e-11 Final line search alpha, max atom move = 1 5.27719e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.383 | 23.383 | 23.383 | 0.0 | 93.09 Neigh | 0.32897 | 0.32897 | 0.32897 | 0.0 | 1.31 Comm | 0.26072 | 0.26072 | 0.26072 | 0.0 | 1.04 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.01 Other | | 1.143 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 431228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431228 -212.33102 -212.33102 18.75419 -30.732649 -10.486835 97.482053 -212.33102 0 431300 -212.3318 -212.3318 1.1210291 -1.4757008 2.3291878 2.5096004 -212.3318 0 431400 -212.33182 -212.33182 -0.0070717925 0.0072042586 -0.050031923 0.021612287 -212.33182 0 431500 -212.33182 -212.33182 -0.21009639 -0.14019806 -0.40432879 -0.085762305 -212.33182 0 431600 -212.33182 -212.33182 0.00039100176 0.00039269144 0.0008931687 -0.00011285487 -212.33182 0 431700 -212.33182 -212.33182 2.8639518e-05 -0.00011879412 -0.00013853631 0.00034324898 -212.33182 0 431800 -212.33182 -212.33182 7.8447926e-06 2.5571943e-05 -7.6098866e-06 5.5723214e-06 -212.33182 0 431900 -212.33182 -212.33182 1.1825316e-08 1.4903322e-07 2.3316153e-07 -3.467188e-07 -212.33182 0 432000 -212.33182 -212.33182 3.9352534e-10 4.0453388e-09 -1.4640509e-09 -1.4007118e-09 -212.33182 0 432067 -212.33182 -212.33182 7.4229836e-10 7.6483232e-10 -3.5431369e-10 1.8163765e-09 -212.33182 0 Loop time of 26.0358 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 = -212.33102209 -212.33181686 -212.33181686 Force two-norm initial, final = 0.328183 8.40282e-12 Force max component initial, final = 0.30535 5.6887e-12 Final line search alpha, max atom move = 1 5.6887e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.116 | 24.116 | 24.116 | 0.0 | 92.63 Neigh | 0.45147 | 0.45147 | 0.45147 | 0.0 | 1.73 Comm | 0.46054 | 0.46054 | 0.46054 | 0.0 | 1.77 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 1.005 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 432067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432067 -212.27897 -212.27897 24.191999 -50.584576 -4.9238329 128.08441 -212.27897 0 432100 -212.28017 -212.28017 -6.151206 -0.074328876 -6.3492105 -12.030079 -212.28017 0 432200 -212.28031 -212.28031 0.37891689 1.208432 -0.52562647 0.45394519 -212.28031 0 432300 -212.28032 -212.28032 -0.050928182 -0.015081256 -0.056876253 -0.080827039 -212.28032 0 432400 -212.28032 -212.28032 -0.00043979178 -0.0011065435 0.0054442972 -0.005657129 -212.28032 0 432500 -212.28032 -212.28032 -0.0010861767 -0.0063554622 0.0028054055 0.00029152655 -212.28032 0 432600 -212.28032 -212.28032 5.3298869e-08 -6.3533649e-06 8.7587204e-06 -2.2454588e-06 -212.28032 0 432700 -212.28032 -212.28032 1.8975093e-08 -3.4594876e-08 -5.2974505e-09 9.6817606e-08 -212.28032 0 432800 -212.28032 -212.28032 5.6293153e-09 -9.758714e-10 9.0555552e-09 8.8082619e-09 -212.28032 0 432900 -212.28032 -212.28032 7.2143999e-09 9.3289417e-09 3.2776163e-09 9.0366418e-09 -212.28032 0 433000 -212.28032 -212.28032 1.1902655e-09 1.2387497e-09 1.0230466e-09 1.3090003e-09 -212.28032 0 433005 -212.28032 -212.28032 -9.9761969e-11 5.503425e-10 4.3354785e-10 -1.2831763e-09 -212.28032 0 Loop time of 29.4843 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.278973166 -212.280317246 -212.280317246 Force two-norm initial, final = 0.439771 4.75715e-12 Force max component initial, final = 0.401256 4.01912e-12 Final line search alpha, max atom move = 1 4.01912e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.765 | 26.765 | 26.765 | 0.0 | 90.78 Neigh | 0.93383 | 0.93383 | 0.93383 | 0.0 | 3.17 Comm | 0.51051 | 0.51051 | 0.51051 | 0.0 | 1.73 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.01 Other | | 1.273 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 433005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433005 -212.21912 -212.21912 25.591457 -65.070364 -2.5564908 144.40123 -212.21912 0 433100 -212.22084 -212.22084 3.1825282 2.9015393 3.1246136 3.5214317 -212.22084 0 433200 -212.22088 -212.22088 0.20859324 0.56747484 0.13866268 -0.080357806 -212.22088 0 433300 -212.22088 -212.22088 0.09500379 0.088191514 0.1081977 0.088622155 -212.22088 0 433400 -212.22088 -212.22088 0.00050588149 -0.015451844 0.001245067 0.015724422 -212.22088 0 433500 -212.22088 -212.22088 0.22127005 0.39387679 0.14630693 0.12362643 -212.22088 0 433600 -212.22088 -212.22088 -0.033443378 -0.062415057 -0.01975048 -0.018164596 -212.22088 0 433700 -212.22088 -212.22088 -0.0025021587 -0.0046545355 -0.0079024791 0.0050505384 -212.22088 0 433800 -212.22088 -212.22088 -0.01674159 -0.0059580271 -0.017159628 -0.027107115 -212.22088 0 433900 -212.22088 -212.22088 -0.0066010623 -0.009101074 -0.010491127 -0.00021098588 -212.22088 0 434000 -212.22088 -212.22088 -0.0069446698 -0.011006315 -0.0088321849 -0.00099550966 -212.22088 0 434100 -212.22088 -212.22088 -0.00064247734 -0.00042329097 -0.00075238126 -0.0007517598 -212.22088 0 434200 -212.22088 -212.22088 3.8022167e-06 5.8814491e-06 2.3332582e-06 3.1919429e-06 -212.22088 0 434223 -212.22088 -212.22088 -1.9482021e-05 2.7129854e-05 -6.2930938e-05 -2.264498e-05 -212.22088 0 Loop time of 37.6775 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.219121642 -212.220878289 -212.220878289 Force two-norm initial, final = 0.505723 2.26665e-07 Force max component initial, final = 0.452446 1.972e-07 Final line search alpha, max atom move = 1 1.972e-07 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.552 | 34.552 | 34.552 | 0.0 | 91.70 Neigh | 0.81223 | 0.81223 | 0.81223 | 0.0 | 2.16 Comm | 0.78641 | 0.78641 | 0.78641 | 0.0 | 2.09 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.06 Other | | 1.503 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 110 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 : 434223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434223 -212.15578 -212.15578 24.738477 -76.617117 -0.42745928 151.26001 -212.15578 0 434300 -212.15766 -212.15766 -7.247382 -11.252385 -7.4338929 -3.055868 -212.15766 0 434400 -212.15772 -212.15772 1.2599019 1.33737 3.7527404 -1.3104047 -212.15772 0 434500 -212.15773 -212.15773 0.31241706 1.9741873 -0.32316235 -0.71377379 -212.15773 0 434600 -212.15774 -212.15774 0.0042883191 0.094213676 -0.06413178 -0.017216939 -212.15774 0 434700 -212.15774 -212.15774 -0.045022123 -0.064407316 -0.037573906 -0.033085146 -212.15774 0 434800 -212.15774 -212.15774 0.00034471393 0.0039119552 -0.00014611423 -0.0027316992 -212.15774 0 434900 -212.15774 -212.15774 0.0016085339 -0.00064769049 0.0028032715 0.0026700208 -212.15774 0 434995 -212.15774 -212.15774 7.5901483e-09 -2.102595e-07 -1.10234e-06 1.33537e-06 -212.15774 0 Loop time of 24.6718 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 = -212.15578396 -212.157736588 -212.157736588 Force two-norm initial, final = 0.541327 1.90458e-08 Force max component initial, final = 0.474022 4.18394e-09 Final line search alpha, max atom move = 0.5 2.09197e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.765 | 21.765 | 21.765 | 0.0 | 88.22 Neigh | 1.2546 | 1.2546 | 1.2546 | 0.0 | 5.09 Comm | 0.37709 | 0.37709 | 0.37709 | 0.0 | 1.53 Output | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.08 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.01 Other | | 1.253 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 434995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434995 -212.09293 -212.09293 24.440873 -81.268156 3.7940318 150.79674 -212.09293 0 435000 -212.09418 -212.09418 -27.087542 -3.7260162 -46.994808 -30.541802 -212.09418 0 435100 -212.09482 -212.09482 0.61779127 -0.79801403 3.0290523 -0.37766446 -212.09482 0 435200 -212.09483 -212.09483 0.03223953 0.015101596 0.13031723 -0.048700232 -212.09483 0 435300 -212.09483 -212.09483 0.15636261 0.25137559 0.18464265 0.033069591 -212.09483 0 435400 -212.09483 -212.09483 0.0018629509 0.0018729744 0.020555355 -0.016839476 -212.09483 0 435500 -212.09483 -212.09483 0.00090813725 0.0011694278 0.00013025822 0.0014247257 -212.09483 0 435600 -212.09483 -212.09483 2.7425678e-05 2.7465987e-05 3.2770017e-05 2.2041029e-05 -212.09483 0 435700 -212.09483 -212.09483 2.3810905e-09 2.8054297e-07 -2.5470348e-07 -1.8696215e-08 -212.09483 0 435800 -212.09483 -212.09483 1.1352263e-09 1.0364061e-08 -4.5096521e-09 -2.4487301e-09 -212.09483 0 435900 -212.09483 -212.09483 -2.025374e-08 -4.8719138e-09 -4.3677642e-08 -1.2211664e-08 -212.09483 0 436000 -212.09483 -212.09483 1.1228923e-09 1.2210715e-09 7.1747091e-10 1.4301345e-09 -212.09483 0 436093 -212.09483 -212.09483 -3.5183141e-10 -8.3795649e-10 -3.5844716e-11 -1.8169304e-10 -212.09483 0 Loop time of 33.9286 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.092927601 -212.094827584 -212.094827584 Force two-norm initial, final = 0.546898 4.10795e-12 Force max component initial, final = 0.472662 2.62779e-12 Final line search alpha, max atom move = 1 2.62779e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.454 | 31.454 | 31.454 | 0.0 | 92.71 Neigh | 0.66676 | 0.66676 | 0.66676 | 0.0 | 1.97 Comm | 0.5098 | 0.5098 | 0.5098 | 0.0 | 1.50 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 0.01 Other | | 1.295 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 436093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436093 -212.0339 -212.0339 26.053864 -76.52069 6.7801289 147.90215 -212.0339 0 436100 -212.03504 -212.03504 -5.4579519 -16.160388 -4.2507615 4.0372935 -212.03504 0 436200 -212.03559 -212.03559 -0.4199819 1.9876383 -4.8067242 1.5591402 -212.03559 0 436300 -212.03561 -212.03561 -0.89077686 -0.65730879 -0.66996014 -1.3450616 -212.03561 0 436400 -212.03561 -212.03561 -0.64299772 -0.4712088 -0.31379156 -1.1439928 -212.03561 0 436500 -212.03561 -212.03561 0.2988189 0.2596407 0.1251845 0.51163149 -212.03561 0 436600 -212.03562 -212.03562 -0.21130429 -0.33929648 -0.22429903 -0.070317368 -212.03562 0 436700 -212.03562 -212.03562 0.12127468 0.19058393 0.13245013 0.040789972 -212.03562 0 436800 -212.03562 -212.03562 -0.011870168 0.013688368 0.021508656 -0.070807528 -212.03562 0 436900 -212.03562 -212.03562 -0.011870004 -0.01128093 -0.012489294 -0.011839789 -212.03562 0 437000 -212.03562 -212.03562 -0.0021462475 -0.0086544615 -0.0015807257 0.0037964446 -212.03562 0 437100 -212.03562 -212.03562 -0.0027741124 -0.0010845281 -0.0019249403 -0.005312869 -212.03562 0 437171 -212.03562 -212.03562 0.00087146925 -0.0052483253 0.01235687 -0.0044941367 -212.03562 0 Loop time of 33.7846 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.033900925 -212.035615078 -212.035615078 Force two-norm initial, final = 0.531558 4.5726e-05 Force max component initial, final = 0.463673 3.87425e-05 Final line search alpha, max atom move = 1 3.87425e-05 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.756 | 30.756 | 30.756 | 0.0 | 91.04 Neigh | 1.0084 | 1.0084 | 1.0084 | 0.0 | 2.98 Comm | 0.59874 | 0.59874 | 0.59874 | 0.0 | 1.77 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0023229 | 0.0023229 | 0.0023229 | 0.0 | 0.01 Other | | 1.419 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 437171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437171 -211.98148 -211.98148 20.92353 -72.69031 5.4751332 129.98577 -211.98148 0 437200 -211.98272 -211.98272 -3.261078 -4.9658154 -2.2007928 -2.6166259 -211.98272 0 437300 -211.98281 -211.98281 0.30383894 -0.6858176 -1.2466906 2.844025 -211.98281 0 437400 -211.98281 -211.98281 0.082985917 0.46787894 0.054463516 -0.27338471 -211.98281 0 437500 -211.98281 -211.98281 0.43967825 -0.1509214 1.2181233 0.25183288 -211.98281 0 437600 -211.98281 -211.98281 -0.024655403 0.0045520685 -0.049802387 -0.028715891 -211.98281 0 437700 -211.98281 -211.98281 -0.0017523027 -0.00044200978 -0.0016650891 -0.0031498091 -211.98281 0 437800 -211.98281 -211.98281 -0.0024500665 0.00068405599 -0.0012380131 -0.0067962422 -211.98281 0 437829 -211.98281 -211.98281 0.00047461564 -0.001001279 0.0023516825 7.3443426e-05 -211.98281 0 Loop time of 20.5441 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 = -211.98148397 -211.982814078 -211.982814078 Force two-norm initial, final = 0.475318 9.18174e-06 Force max component initial, final = 0.407587 7.37449e-06 Final line search alpha, max atom move = 1 7.37449e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.439 | 18.439 | 18.439 | 0.0 | 89.75 Neigh | 0.82715 | 0.82715 | 0.82715 | 0.0 | 4.03 Comm | 0.39553 | 0.39553 | 0.39553 | 0.0 | 1.93 Output | 0.020669 | 0.020669 | 0.020669 | 0.0 | 0.10 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.01 Other | | 0.8604 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 71 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 : 437829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437829 -211.93769 -211.93769 20.927938 -56.987379 5.0383317 114.73286 -211.93769 0 437900 -211.93862 -211.93862 -0.55831823 -0.92163751 -0.92580245 0.17248526 -211.93862 0 438000 -211.93866 -211.93866 -0.42083023 -0.037651794 -0.55175318 -0.67308571 -211.93866 0 438100 -211.93866 -211.93866 0.24846951 0.55585433 0.6419757 -0.4524215 -211.93866 0 438200 -211.93866 -211.93866 -0.070836863 0.0093030689 -0.0042760475 -0.21753761 -211.93866 0 438300 -211.93866 -211.93866 -0.0031410464 0.013437125 -0.020647733 -0.0022125318 -211.93866 0 438400 -211.93866 -211.93866 0.0032940066 0.0030513011 0.0020999459 0.0047307727 -211.93866 0 438500 -211.93866 -211.93866 -0.00033823872 -0.00048521551 -0.00051357338 -1.5927282e-05 -211.93866 0 438535 -211.93866 -211.93866 -7.2788383e-10 6.3323846e-07 5.5818201e-07 -1.1936041e-06 -211.93866 0 Loop time of 21.9753 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 = -211.937692439 -211.938662382 -211.938662382 Force two-norm initial, final = 0.408649 2.97743e-08 Force max component initial, final = 0.359817 7.55591e-09 Final line search alpha, max atom move = 0.5 3.77796e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.215 | 20.215 | 20.215 | 0.0 | 91.99 Neigh | 0.6102 | 0.6102 | 0.6102 | 0.0 | 2.78 Comm | 0.31991 | 0.31991 | 0.31991 | 0.0 | 1.46 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.01 Other | | 0.8288 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 438535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438535 -211.90425 -211.90425 14.993819 -43.632418 4.6598824 83.953992 -211.90425 0 438600 -211.90478 -211.90478 2.0649147 1.4296573 2.7108956 2.0541913 -211.90478 0 438700 -211.90479 -211.90479 0.59859538 -0.16397185 0.51429612 1.4454619 -211.90479 0 438800 -211.90479 -211.90479 0.5767896 0.65744095 0.49546405 0.57746379 -211.90479 0 438900 -211.9048 -211.9048 0.025592484 0.014361387 0.072772989 -0.010356925 -211.9048 0 439000 -211.9048 -211.9048 0.013528949 -0.017631586 0.018413011 0.039805423 -211.9048 0 439100 -211.9048 -211.9048 0.002040535 0.0037854212 0.0016991193 0.00063706452 -211.9048 0 439200 -211.9048 -211.9048 -0.0029420434 -0.001585543 -0.0048149126 -0.0024256747 -211.9048 0 439245 -211.9048 -211.9048 -3.1604841e-06 -6.2502336e-06 -1.5188952e-06 -1.7123234e-06 -211.9048 0 Loop time of 21.9779 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 = -211.904245665 -211.904795898 -211.904795898 Force two-norm initial, final = 0.302352 9.59415e-07 Force max component initial, final = 0.263336 1.63238e-07 Final line search alpha, max atom move = 1 1.63238e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.194 | 20.194 | 20.194 | 0.0 | 91.88 Neigh | 0.40799 | 0.40799 | 0.40799 | 0.0 | 1.86 Comm | 0.52357 | 0.52357 | 0.52357 | 0.0 | 2.38 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Other | | 0.8506 | | | 3.87 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: 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 = 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 : 439245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439245 -211.88198 -211.88198 9.4029491 -31.101303 3.1816349 56.128515 -211.88198 0 439300 -211.88222 -211.88222 1.7932906 0.65209524 3.7486067 0.97916989 -211.88222 0 439400 -211.88223 -211.88223 -0.061909016 -0.094817097 -0.024774093 -0.066135858 -211.88223 0 439500 -211.88223 -211.88223 -0.072217081 -0.1349436 -0.068749037 -0.012958601 -211.88223 0 439600 -211.88223 -211.88223 0.0014552943 -0.0054442899 -0.0025883576 0.012398531 -211.88223 0 439700 -211.88223 -211.88223 -0.0086078368 -0.0010311847 -0.0073944874 -0.017397838 -211.88223 0 439800 -211.88223 -211.88223 -0.0087510026 -0.0050106951 -0.010920082 -0.010322231 -211.88223 0 439900 -211.88223 -211.88223 -0.0082028522 -0.016314601 -0.0025928708 -0.0057010851 -211.88223 0 440000 -211.88223 -211.88223 0.00045717563 0.003114838 0.011324107 -0.013067418 -211.88223 0 440100 -211.88223 -211.88223 -0.0015094892 -0.0018776206 -0.0018146467 -0.00083620036 -211.88223 0 440200 -211.88223 -211.88223 0.0045803158 0.0017239555 0.0088888741 0.003128118 -211.88223 0 440300 -211.88223 -211.88223 0.00017360876 -0.0044979597 0.0088625738 -0.0038437879 -211.88223 0 440400 -211.88223 -211.88223 4.8889061e-06 1.1165889e-07 2.4500891e-05 -9.9458319e-06 -211.88223 0 440482 -211.88223 -211.88223 1.0977099e-09 1.5280417e-08 -9.6990348e-09 -2.288253e-09 -211.88223 0 Loop time of 39.8584 on 1 procs for 1237 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.881982283 -211.88222978 -211.88222978 Force two-norm initial, final = 0.205025 1.94341e-10 Force max component initial, final = 0.176077 4.79437e-11 Final line search alpha, max atom move = 1 4.79437e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.505 | 37.505 | 37.505 | 0.0 | 94.10 Neigh | 0.30569 | 0.30569 | 0.30569 | 0.0 | 0.77 Comm | 0.55344 | 0.55344 | 0.55344 | 0.0 | 1.39 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.023163 | 0.023163 | 0.023163 | 0.0 | 0.06 Other | | 1.471 | | | 3.69 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: 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 = 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 : 440482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440482 -211.87149 -211.87149 4.7703309 -12.414453 2.1937537 24.531692 -211.87149 0 440500 -211.87155 -211.87155 6.5655456 -0.39344486 7.9631916 12.12689 -211.87155 0 440600 -211.87155 -211.87155 -0.0027638538 0.12976387 -0.0012433232 -0.13681211 -211.87155 0 440700 -211.87155 -211.87155 -0.3193213 -0.40523256 -0.30252008 -0.25021128 -211.87155 0 440800 -211.87155 -211.87155 0.031579431 -0.0084996743 0.22845397 -0.12521601 -211.87155 0 440900 -211.87155 -211.87155 -0.020966573 -0.041356219 -0.04266878 0.021125281 -211.87155 0 441000 -211.87155 -211.87155 -0.004036365 -0.0079936027 0.0029690701 -0.0070845623 -211.87155 0 441100 -211.87155 -211.87155 -0.012777808 -0.0003111614 -0.031088407 -0.0069338561 -211.87155 0 441200 -211.87155 -211.87155 -4.0396804e-06 -0.00045888314 -0.00030430298 0.00075106708 -211.87155 0 441300 -211.87155 -211.87155 5.274233e-08 1.1876501e-07 1.0002581e-07 -6.0563833e-08 -211.87155 0 441362 -211.87155 -211.87155 1.6271052e-08 4.2928607e-08 -3.1081189e-08 3.6965739e-08 -211.87155 0 Loop time of 28.195 on 1 procs for 880 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.871493141 -211.871554362 -211.871554362 Force two-norm initial, final = 0.0884514 2.03818e-10 Force max component initial, final = 0.0769629 1.34691e-10 Final line search alpha, max atom move = 1 1.34691e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.688 | 26.688 | 26.688 | 0.0 | 94.66 Neigh | 0.098418 | 0.098418 | 0.098418 | 0.0 | 0.35 Comm | 0.2697 | 0.2697 | 0.2697 | 0.0 | 0.96 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.08 Other | | 1.116 | | | 3.96 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: 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 = 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 : 441362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441362 -211.8731 -211.8731 -1.1825484 -0.4371069 -0.06699366 -3.0435447 -211.8731 0 441400 -211.87311 -211.87311 0.02768903 0.10649027 -0.084057715 0.060634529 -211.87311 0 441500 -211.87311 -211.87311 -0.018541479 0.23021405 0.017615043 -0.30345353 -211.87311 0 441600 -211.87311 -211.87311 0.0030019425 0.0068028242 -0.0075156725 0.0097186757 -211.87311 0 441700 -211.87311 -211.87311 0.00012068797 -0.00090892881 0.00031262614 0.00095836658 -211.87311 0 441800 -211.87311 -211.87311 6.3121889e-06 6.2588755e-06 6.2479164e-06 6.4297747e-06 -211.87311 0 441820 -211.87311 -211.87311 7.7461367e-08 1.1445838e-07 9.9472173e-08 1.8453547e-08 -211.87311 0 Loop time of 14.6493 on 1 procs for 458 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 = -211.87310191 -211.873108456 -211.873108456 Force two-norm initial, final = 0.0114253 1.18277e-09 Force max component initial, final = 0.00954894 3.59104e-10 Final line search alpha, max atom move = 1 3.59104e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.86 | 13.86 | 13.86 | 0.0 | 94.61 Neigh | 0.042281 | 0.042281 | 0.042281 | 0.0 | 0.29 Comm | 0.17861 | 0.17861 | 0.17861 | 0.0 | 1.22 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.01 Other | | 0.5669 | | | 3.87 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441820 -211.88671 -211.88671 -5.8426726 14.9639 -1.3195147 -31.172403 -211.88671 0 441900 -211.8868 -211.8868 -1.6739672 -0.011743261 -2.7172633 -2.2928951 -211.8868 0 442000 -211.8868 -211.8868 0.30397752 0.76104434 -0.29041628 0.44130451 -211.8868 0 442100 -211.8868 -211.8868 0.06682971 -0.012193429 -0.08111787 0.29380043 -211.8868 0 442200 -211.8868 -211.8868 -0.0056452953 -0.013926707 -0.015784735 0.012775557 -211.8868 0 442300 -211.8868 -211.8868 -0.030429652 -0.038425634 -0.068356995 0.015493674 -211.8868 0 442400 -211.8868 -211.8868 0.010253286 0.012903207 0.0060958114 0.011760839 -211.8868 0 442500 -211.8868 -211.8868 -0.0018936114 -0.004110731 0.0041585312 -0.0057286345 -211.8868 0 442600 -211.8868 -211.8868 -0.00038154627 -7.2394802e-05 -0.0005477486 -0.00052449541 -211.8868 0 442700 -211.8868 -211.8868 -1.736093e-05 -0.00044575514 -0.00017371058 0.00056738293 -211.8868 0 442800 -211.8868 -211.8868 -2.8460014e-06 5.6867333e-05 -4.3365637e-05 -2.2039699e-05 -211.8868 0 442867 -211.8868 -211.8868 4.8825573e-06 -7.1239184e-05 5.2357755e-05 3.3529101e-05 -211.8868 0 Loop time of 33.6084 on 1 procs for 1047 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.886712772 -211.88680252 -211.88680252 Force two-norm initial, final = 0.110883 3.0092e-07 Force max component initial, final = 0.0978007 2.23483e-07 Final line search alpha, max atom move = 1 2.23483e-07 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.227 | 31.227 | 31.227 | 0.0 | 92.91 Neigh | 0.37174 | 0.37174 | 0.37174 | 0.0 | 1.11 Comm | 0.62801 | 0.62801 | 0.62801 | 0.0 | 1.87 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 0.01 Other | | 1.379 | | | 4.10 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: 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 = 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 : 442867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442867 -211.91191 -211.91191 -9.0422669 33.557587 -2.2874375 -58.39695 -211.91191 0 442900 -211.9122 -211.9122 -8.4500396 -10.33283 -1.7073778 -13.309911 -211.9122 0 443000 -211.91221 -211.91221 -0.74169942 -0.67530236 0.7079161 -2.257712 -211.91221 0 443100 -211.91221 -211.91221 -0.69234586 -0.41022376 -0.82096555 -0.84584826 -211.91221 0 443200 -211.91221 -211.91221 0.38841935 0.61709595 0.6639718 -0.1158097 -211.91221 0 443300 -211.91222 -211.91222 -0.01375229 0.0078925905 -0.022025653 -0.027123808 -211.91222 0 443400 -211.91222 -211.91222 0.0077009097 -0.00035662053 0.052743167 -0.029283817 -211.91222 0 443500 -211.91222 -211.91222 -0.00071411958 0.0014770105 -0.00011873748 -0.0035006317 -211.91222 0 443600 -211.91222 -211.91222 -6.8884736e-05 0.0023209566 0.0023090609 -0.0048366717 -211.91222 0 443700 -211.91222 -211.91222 -3.316106e-07 3.1807604e-07 -7.98478e-07 -5.1442983e-07 -211.91222 0 443800 -211.91222 -211.91222 2.4171481e-10 3.2573903e-10 4.2793958e-10 -2.8534168e-11 -211.91222 0 443900 -211.91222 -211.91222 1.5314151e-10 -1.0201175e-08 1.779134e-09 8.8814654e-09 -211.91222 0 444000 -211.91222 -211.91222 -1.7181873e-09 -1.049163e-09 -1.4875613e-09 -2.6178378e-09 -211.91222 0 444085 -211.91222 -211.91222 2.0991144e-11 -1.3078323e-10 -8.7716938e-11 2.814736e-10 -211.91222 0 Loop time of 39.4695 on 1 procs for 1218 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.911914447 -211.912215523 -211.912215523 Force two-norm initial, final = 0.215247 1.28039e-12 Force max component initial, final = 0.183204 8.83098e-13 Final line search alpha, max atom move = 1 8.83098e-13 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.789 | 36.789 | 36.789 | 0.0 | 93.21 Neigh | 0.37299 | 0.37299 | 0.37299 | 0.0 | 0.95 Comm | 0.691 | 0.691 | 0.691 | 0.0 | 1.75 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0027809 | 0.0027809 | 0.0027809 | 0.0 | 0.01 Other | | 1.613 | | | 4.09 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: 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 = 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 : 444085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444085 -211.94806 -211.94806 -15.415685 46.282256 -3.4256351 -89.103674 -211.94806 0 444100 -211.94857 -211.94857 -9.6270126 -10.028063 -5.7649475 -13.088028 -211.94857 0 444200 -211.94866 -211.94866 2.0519374 2.4160412 2.4116529 1.328118 -211.94866 0 444300 -211.94868 -211.94868 -0.028855697 -0.043832235 -0.036331051 -0.0064038053 -211.94868 0 444400 -211.94868 -211.94868 0.023098569 0.014816846 -0.017677789 0.07215665 -211.94868 0 444500 -211.94868 -211.94868 -0.035732441 0.095823925 -0.075746055 -0.12727519 -211.94868 0 444600 -211.94868 -211.94868 0.0060125047 0.0032457947 0.0027101207 0.012081599 -211.94868 0 444700 -211.94868 -211.94868 0.0019913954 -0.0011492376 0.0017556414 0.0053677822 -211.94868 0 444800 -211.94868 -211.94868 -0.017914663 -0.021863162 -0.013191783 -0.018689044 -211.94868 0 444900 -211.94868 -211.94868 -4.1260246e-06 -2.0066202e-05 -1.5932715e-05 2.3620843e-05 -211.94868 0 445000 -211.94868 -211.94868 -9.833068e-09 -1.9778024e-07 -2.3886368e-07 4.0714472e-07 -211.94868 0 445100 -211.94868 -211.94868 -3.7839443e-10 -3.7488371e-10 -1.6745907e-09 9.1429113e-10 -211.94868 0 445197 -211.94868 -211.94868 -1.0735065e-09 -1.315036e-09 -1.1895912e-09 -7.1589228e-10 -211.94868 0 Loop time of 36.2181 on 1 procs for 1112 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.948059363 -211.94867992 -211.94867992 Force two-norm initial, final = 0.32043 6.70488e-12 Force max component initial, final = 0.279514 4.12408e-12 Final line search alpha, max atom move = 1 4.12408e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.501 | 33.501 | 33.501 | 0.0 | 92.50 Neigh | 0.79242 | 0.79242 | 0.79242 | 0.0 | 2.19 Comm | 0.51459 | 0.51459 | 0.51459 | 0.0 | 1.42 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 0.01 Other | | 1.407 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445197 -211.99397 -211.99397 -18.022599 59.533989 -2.3956784 -111.20611 -211.99397 0 445200 -211.99411 -211.99411 4.3933148 -36.101841 60.445875 -11.16409 -211.99411 0 445300 -211.99498 -211.99498 0.40502148 0.64658385 0.25696183 0.31151875 -211.99498 0 445400 -211.99498 -211.99498 0.036481709 -0.46826331 -0.082059893 0.65976833 -211.99498 0 445500 -211.99498 -211.99498 0.012643052 -0.13274655 -0.0074339329 0.17810964 -211.99498 0 445600 -211.99498 -211.99498 0.00016454032 -0.00073370021 0.0025608645 -0.0013335434 -211.99498 0 445669 -211.99498 -211.99498 2.0854434e-05 5.1882398e-05 -1.0999397e-05 2.16803e-05 -211.99498 0 Loop time of 15.6794 on 1 procs for 472 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.993968328 -211.994982261 -211.994982261 Force two-norm initial, final = 0.402386 1.36149e-06 Force max component initial, final = 0.348805 3.90019e-07 Final line search alpha, max atom move = 0.5 1.95009e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.281 | 14.281 | 14.281 | 0.0 | 91.08 Neigh | 0.64817 | 0.64817 | 0.64817 | 0.0 | 4.13 Comm | 0.19039 | 0.19039 | 0.19039 | 0.0 | 1.21 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.01 Other | | 0.5579 | | | 3.56 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: 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 = 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 : 445669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445669 -212.04803 -212.04803 -21.3538 68.966935 -5.7414048 -127.28693 -212.04803 0 445700 -212.04931 -212.04931 12.127985 18.346946 25.157302 -7.1202924 -212.04931 0 445800 -212.04941 -212.04941 -0.029626661 0.45190748 -0.42118375 -0.11960371 -212.04941 0 445900 -212.04941 -212.04941 0.010124133 0.068865439 -0.15339156 0.11489852 -212.04941 0 446000 -212.04941 -212.04941 0.07284144 -0.2799937 0.056858805 0.44165922 -212.04941 0 446100 -212.04941 -212.04941 0.015497129 0.01451021 0.033594648 -0.0016134709 -212.04941 0 446200 -212.04941 -212.04941 -0.0031783514 -0.003384654 -0.0059243262 -0.00022607407 -212.04941 0 446300 -212.04941 -212.04941 0.00032883486 0.00037049777 0.00063280078 -1.6793966e-05 -212.04941 0 446400 -212.04941 -212.04941 -1.5998465e-06 1.7768646e-06 1.7521457e-06 -8.3285499e-06 -212.04941 0 446500 -212.04941 -212.04941 9.1005362e-10 4.1067108e-09 2.8468952e-09 -4.2234452e-09 -212.04941 0 446600 -212.04941 -212.04941 -4.9473134e-09 -5.1497221e-09 -1.6301502e-09 -8.0620679e-09 -212.04941 0 446700 -212.04941 -212.04941 -6.9064918e-10 -7.7243654e-10 -7.4009404e-10 -5.5941696e-10 -212.04941 0 446800 -212.04941 -212.04941 -3.0884103e-10 -5.804115e-10 -2.493763e-10 -9.6735301e-11 -212.04941 0 446818 -212.04941 -212.04941 1.0398115e-09 8.3272164e-10 -8.7545492e-10 3.1621679e-09 -212.04941 0 Loop time of 37.1591 on 1 procs for 1149 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.048033491 -212.049407033 -212.049407033 Force two-norm initial, final = 0.462281 1.06856e-11 Force max component initial, final = 0.399178 9.91822e-12 Final line search alpha, max atom move = 1 9.91822e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.49 | 34.49 | 34.49 | 0.0 | 92.82 Neigh | 0.52381 | 0.52381 | 0.52381 | 0.0 | 1.41 Comm | 0.54135 | 0.54135 | 0.54135 | 0.0 | 1.46 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.023432 | 0.023432 | 0.023432 | 0.0 | 0.06 Other | | 1.581 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 446818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446818 -212.1079 -212.1079 -25.498404 72.277971 -5.7698008 -143.00338 -212.1079 0 446900 -212.10957 -212.10957 1.552115 3.4428257 -0.57997694 1.7934961 -212.10957 0 447000 -212.1096 -212.1096 0.25477671 0.25156515 0.6433372 -0.13057221 -212.1096 0 447100 -212.1096 -212.1096 0.13079311 0.68982971 0.21735822 -0.5148086 -212.1096 0 447200 -212.1096 -212.1096 0.016546161 0.025759824 0.012404865 0.011473796 -212.1096 0 447300 -212.1096 -212.1096 -0.021887259 -0.010575344 0.0066707913 -0.061757224 -212.1096 0 447400 -212.1096 -212.1096 -0.0092959196 -0.029346077 -0.019432777 0.020891096 -212.1096 0 447500 -212.1096 -212.1096 0.020060247 0.034692215 0.0279564 -0.0024678743 -212.1096 0 447600 -212.1096 -212.1096 -0.00057192394 0.0084487298 -0.0071748502 -0.0029896514 -212.1096 0 447700 -212.1096 -212.1096 3.2911776e-06 4.0182128e-06 -1.3270014e-05 1.9125334e-05 -212.1096 0 447800 -212.1096 -212.1096 -5.5934757e-08 -6.4377177e-08 -3.560201e-08 -6.7825084e-08 -212.1096 0 447900 -212.1096 -212.1096 -3.0208904e-09 -4.8648478e-09 -2.9662414e-09 -1.231582e-09 -212.1096 0 447934 -212.1096 -212.1096 -1.0968666e-09 -1.0984313e-09 -1.3352907e-10 -2.0586393e-09 -212.1096 0 Loop time of 36.3464 on 1 procs for 1116 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.107897934 -212.109600674 -212.109600674 Force two-norm initial, final = 0.511442 9.71969e-12 Force max component initial, final = 0.448388 6.456e-12 Final line search alpha, max atom move = 1 6.456e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.301 | 33.301 | 33.301 | 0.0 | 91.62 Neigh | 1.0606 | 1.0606 | 1.0606 | 0.0 | 2.92 Comm | 0.48508 | 0.48508 | 0.48508 | 0.0 | 1.33 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 0.01 Other | | 1.497 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 447934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447934 -212.17084 -212.17084 -26.514115 74.117488 -3.9143527 -149.74548 -212.17084 0 448000 -212.17267 -212.17267 -0.80309435 -2.5593656 -0.29557274 0.44565532 -212.17267 0 448100 -212.17272 -212.17272 -0.5591192 -1.3844388 0.12089511 -0.41381391 -212.17272 0 448200 -212.17272 -212.17272 0.046678406 0.078811016 0.16727315 -0.10604894 -212.17272 0 448300 -212.17272 -212.17272 -0.24456553 -0.099293175 -0.39115666 -0.24324675 -212.17272 0 448400 -212.17272 -212.17272 -0.011220772 -0.011096751 -0.0084280983 -0.014137466 -212.17272 0 448465 -212.17272 -212.17272 0.00045511521 0.0006993322 0.00037443062 0.00029158281 -212.17272 0 Loop time of 17.7668 on 1 procs for 531 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 = -212.170838836 -212.172723695 -212.172723695 Force two-norm initial, final = 0.533057 3.66708e-06 Force max component initial, final = 0.469437 2.19125e-06 Final line search alpha, max atom move = 1 2.19125e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.093 | 16.093 | 16.093 | 0.0 | 90.58 Neigh | 0.77813 | 0.77813 | 0.77813 | 0.0 | 4.38 Comm | 0.27308 | 0.27308 | 0.27308 | 0.0 | 1.54 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.018175 | 0.018175 | 0.018175 | 0.0 | 0.10 Other | | 0.6041 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 448465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448465 -212.23335 -212.23335 -26.022732 70.181651 -1.2752112 -146.97463 -212.23335 0 448500 -212.23498 -212.23498 1.441318 0.1117654 5.2972297 -1.0850409 -212.23498 0 448600 -212.2352 -212.2352 -0.64542555 -2.3078181 -0.57638261 0.94792408 -212.2352 0 448700 -212.2352 -212.2352 -0.013317477 -0.55323296 -0.09676266 0.61004319 -212.2352 0 448800 -212.2352 -212.2352 0.26786761 0.29915884 0.082610811 0.42183316 -212.2352 0 448900 -212.2352 -212.2352 -0.0059535236 0.022928691 -0.0034683254 -0.037320937 -212.2352 0 449000 -212.2352 -212.2352 -0.0019392745 -0.0013993009 -0.0020308769 -0.0023876458 -212.2352 0 449100 -212.2352 -212.2352 0.00012388316 -0.00014603243 -0.0016974853 0.0022151672 -212.2352 0 449200 -212.2352 -212.2352 5.8613424e-06 -8.5733063e-06 -1.1158133e-05 3.7315467e-05 -212.2352 0 449300 -212.2352 -212.2352 -7.6267353e-07 -6.7661712e-07 -7.523105e-07 -8.5909296e-07 -212.2352 0 449339 -212.2352 -212.2352 8.2928067e-10 2.7287975e-08 -9.182712e-09 -1.5617421e-08 -212.2352 0 Loop time of 28.91 on 1 procs for 874 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.233345052 -212.235204178 -212.235204178 Force two-norm initial, final = 0.519621 1.06546e-10 Force max component initial, final = 0.46066 8.54863e-11 Final line search alpha, max atom move = 1 8.54863e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.975 | 25.975 | 25.975 | 0.0 | 89.85 Neigh | 1.0609 | 1.0609 | 1.0609 | 0.0 | 3.67 Comm | 0.42687 | 0.42687 | 0.42687 | 0.0 | 1.48 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.022805 | 0.022805 | 0.022805 | 0.0 | 0.08 Other | | 1.424 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 449339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449339 -212.29142 -212.29142 -25.875286 59.225178 0.097159023 -136.9482 -212.29142 0 449400 -212.29299 -212.29299 -3.0386843 -2.1008015 -3.7020456 -3.3132058 -212.29299 0 449500 -212.29305 -212.29305 0.62236538 0.15299389 0.19927708 1.5148252 -212.29305 0 449600 -212.29305 -212.29305 -0.028088163 -0.099786934 0.081080016 -0.06555757 -212.29305 0 449700 -212.29305 -212.29305 -0.050223919 -0.070165815 -0.12160287 0.041096927 -212.29305 0 449800 -212.29305 -212.29305 0.0024945941 -0.00041862664 0.01862729 -0.010724881 -212.29305 0 449900 -212.29305 -212.29305 1.7973681e-06 5.3921133e-06 -4.9804079e-06 4.9803989e-06 -212.29305 0 450000 -212.29305 -212.29305 -2.8519538e-06 -1.9722852e-07 -5.9266217e-06 -2.4320112e-06 -212.29305 0 450100 -212.29305 -212.29305 -5.6155162e-09 3.0518068e-09 1.2308736e-08 -3.2207092e-08 -212.29305 0 450109 -212.29305 -212.29305 9.0441445e-09 4.7856836e-09 1.8794282e-08 3.552468e-09 -212.29305 0 Loop time of 25.2841 on 1 procs for 770 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.291424851 -212.293047525 -212.293047525 Force two-norm initial, final = 0.476119 6.74478e-11 Force max component initial, final = 0.429153 5.88892e-11 Final line search alpha, max atom move = 1 5.88892e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.187 | 23.187 | 23.187 | 0.0 | 91.71 Neigh | 0.50273 | 0.50273 | 0.50273 | 0.0 | 1.99 Comm | 0.45165 | 0.45165 | 0.45165 | 0.0 | 1.79 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.01 Other | | 1.14 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 450109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450109 -212.34078 -212.34078 -23.192776 44.790559 4.5891398 -118.95803 -212.34078 0 450200 -212.34194 -212.34194 0.80700568 2.1524483 0.97769278 -0.70912406 -212.34194 0 450300 -212.34197 -212.34197 -0.92256649 -0.75498831 -2.5158308 0.50311968 -212.34197 0 450400 -212.34197 -212.34197 0.13360004 -0.091804896 0.5511763 -0.058571294 -212.34197 0 450500 -212.34197 -212.34197 0.060341464 0.094208718 0.048473046 0.038342627 -212.34197 0 450600 -212.34197 -212.34197 0.032174721 0.014030891 0.03378062 0.048712651 -212.34197 0 450700 -212.34197 -212.34197 0.088298284 0.18076301 0.075070116 0.0090617209 -212.34197 0 450800 -212.34197 -212.34197 0.036555237 0.09379068 -0.0044567159 0.020331748 -212.34197 0 450900 -212.34197 -212.34197 -0.010917893 -0.0027321339 -0.015781138 -0.014240408 -212.34197 0 451000 -212.34197 -212.34197 -9.5807559e-05 -0.00015505732 -0.00015075151 1.8386151e-05 -212.34197 0 451100 -212.34197 -212.34197 -4.9568451e-07 -3.7319515e-06 2.3289238e-06 -8.4025794e-08 -212.34197 0 451129 -212.34197 -212.34197 2.7461308e-07 3.681272e-07 2.8472115e-07 1.7099088e-07 -212.34197 0 Loop time of 33.5071 on 1 procs for 1020 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.340776324 -212.341969985 -212.341969985 Force two-norm initial, final = 0.405765 2.52205e-09 Force max component initial, final = 0.37271 1.15295e-09 Final line search alpha, max atom move = 1 1.15295e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.994 | 30.994 | 30.994 | 0.0 | 92.50 Neigh | 0.66138 | 0.66138 | 0.66138 | 0.0 | 1.97 Comm | 0.48128 | 0.48128 | 0.48128 | 0.0 | 1.44 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.043577 | 0.043577 | 0.043577 | 0.0 | 0.13 Other | | 1.326 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 451129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451129 -212.37744 -212.37744 -13.546756 28.880316 10.639253 -80.159838 -212.37744 0 451200 -212.37806 -212.37806 -0.24239496 -1.0089264 -3.4416296 3.7233712 -212.37806 0 451300 -212.37807 -212.37807 -0.26730802 -0.39994087 -0.33818311 -0.063800084 -212.37807 0 451400 -212.37807 -212.37807 0.2279346 0.17037969 0.025341575 0.48808255 -212.37807 0 451500 -212.37808 -212.37808 0.003043242 0.0072013546 0.0017353159 0.00019305553 -212.37808 0 451600 -212.37808 -212.37808 -0.0043777764 -0.01055676 -0.0012128468 -0.0013637219 -212.37808 0 451700 -212.37808 -212.37808 -9.3776347e-06 0.00014662854 -0.00011507524 -5.9686207e-05 -212.37808 0 451800 -212.37808 -212.37808 -6.5599906e-07 -1.0281251e-06 -7.2150447e-08 -8.677216e-07 -212.37808 0 451900 -212.37808 -212.37808 4.80074e-07 7.2181145e-07 3.6642613e-07 3.519844e-07 -212.37808 0 451917 -212.37808 -212.37808 -5.3402909e-07 -3.1616211e-07 -3.2051733e-07 -9.6540782e-07 -212.37808 0 Loop time of 25.7882 on 1 procs for 788 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.377436436 -212.378075581 -212.378075581 Force two-norm initial, final = 0.274866 3.96065e-09 Force max component initial, final = 0.251112 3.02471e-09 Final line search alpha, max atom move = 1 3.02471e-09 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.75 | 23.75 | 23.75 | 0.0 | 92.10 Neigh | 0.49599 | 0.49599 | 0.49599 | 0.0 | 1.92 Comm | 0.55381 | 0.55381 | 0.55381 | 0.0 | 2.15 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.01 Other | | 0.9865 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 451917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451917 -212.39836 -212.39836 -10.206644 3.4932981 13.837538 -47.950769 -212.39836 0 452000 -212.39858 -212.39858 0.028922964 0.13765262 0.15056855 -0.20145228 -212.39858 0 452100 -212.39858 -212.39858 0.42472208 0.46098306 0.35423029 0.45895289 -212.39858 0 452200 -212.39858 -212.39858 0.13624718 -0.021374181 0.13429437 0.29582135 -212.39858 0 452300 -212.39858 -212.39858 -0.41511503 -1.1154644 -0.11122149 -0.018659198 -212.39858 0 452400 -212.39858 -212.39858 -0.029515989 0.13056132 -0.063232446 -0.15587684 -212.39858 0 452500 -212.39858 -212.39858 0.015422501 0.010129627 0.023685103 0.012452773 -212.39858 0 452600 -212.39858 -212.39858 -0.00020885263 -0.013075063 -0.030668863 0.043117368 -212.39858 0 452700 -212.39858 -212.39858 -0.0036654269 -0.00042240678 0.00058468139 -0.011158555 -212.39858 0 452800 -212.39858 -212.39858 -3.622333e-07 -5.105351e-06 3.6796023e-06 3.390488e-07 -212.39858 0 452900 -212.39858 -212.39858 -1.2440418e-07 -4.9321927e-08 -3.5439586e-07 3.0505255e-08 -212.39858 0 453000 -212.39858 -212.39858 -1.787237e-10 -2.4284782e-10 1.3906201e-10 -4.3238529e-10 -212.39858 0 453024 -212.39858 -212.39858 4.9489863e-10 -1.6099596e-09 4.5502383e-10 2.6396316e-09 -212.39858 0 Loop time of 35.6168 on 1 procs for 1107 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398359508 -212.398581944 -212.398581944 Force two-norm initial, final = 0.160161 9.95867e-12 Force max component initial, final = 0.150197 8.26874e-12 Final line search alpha, max atom move = 1 8.26874e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.852 | 32.852 | 32.852 | 0.0 | 92.24 Neigh | 0.46367 | 0.46367 | 0.46367 | 0.0 | 1.30 Comm | 0.50952 | 0.50952 | 0.50952 | 0.0 | 1.43 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.0025017 | 0.0025017 | 0.0025017 | 0.0 | 0.01 Other | | 1.789 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 453024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453024 -212.40208 -212.40208 -3.4789392 -19.528471 21.206585 -12.114931 -212.40208 0 453100 -212.40211 -212.40211 0.028791684 0.042764532 -0.054261997 0.097872516 -212.40211 0 453200 -212.40211 -212.40211 0.4962672 0.37570821 0.53082075 0.58227263 -212.40211 0 453300 -212.40211 -212.40211 0.031211021 0.021557366 0.061783929 0.010291767 -212.40211 0 453400 -212.40211 -212.40211 0.0074633924 0.0057294023 0.0043276828 0.012333092 -212.40211 0 453500 -212.40211 -212.40211 -0.00060378477 -0.00070119662 -0.00055743319 -0.00055272451 -212.40211 0 453530 -212.40211 -212.40211 -9.4330332e-06 4.5887254e-05 -4.1538859e-05 -3.2647495e-05 -212.40211 0 Loop time of 16.3529 on 1 procs for 506 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402081663 -212.402106036 -212.402106036 Force two-norm initial, final = 0.0983946 1.25527e-06 Force max component initial, final = 0.0664212 2.95732e-07 Final line search alpha, max atom move = 1 2.95732e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.304 | 15.304 | 15.304 | 0.0 | 93.58 Neigh | 0.18586 | 0.18586 | 0.18586 | 0.0 | 1.14 Comm | 0.29408 | 0.29408 | 0.29408 | 0.0 | 1.80 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.5679 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 453530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453530 -212.38907 -212.38907 6.6570188 -41.554588 27.272709 34.252935 -212.38907 0 453600 -212.38919 -212.38919 0.017131442 -0.60939312 0.29389317 0.36689428 -212.38919 0 453700 -212.38919 -212.38919 0.080143727 0.84556832 -0.6018703 -0.0032668315 -212.38919 0 453800 -212.38919 -212.38919 0.22888397 0.064703942 0.38370898 0.23823898 -212.38919 0 453900 -212.38919 -212.38919 -0.0035671213 -0.026181406 -0.010594766 0.026074809 -212.38919 0 454000 -212.38919 -212.38919 0.026927746 0.047347066 0.13200219 -0.098566018 -212.38919 0 454100 -212.38919 -212.38919 0.013129633 0.035501889 -0.011386699 0.015273708 -212.38919 0 454196 -212.38919 -212.38919 0.0020871411 -0.0091403044 0.011699339 0.0037023891 -212.38919 0 Loop time of 21.7502 on 1 procs for 666 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.389073211 -212.389190448 -212.389190448 Force two-norm initial, final = 0.190335 4.92816e-05 Force max component initial, final = 0.130151 3.66394e-05 Final line search alpha, max atom move = 1 3.66394e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.135 | 20.135 | 20.135 | 0.0 | 92.57 Neigh | 0.32244 | 0.32244 | 0.32244 | 0.0 | 1.48 Comm | 0.3067 | 0.3067 | 0.3067 | 0.0 | 1.41 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.10 Other | | 0.9639 | | | 4.43 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: 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 = 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 : 454196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454196 -212.36176 -212.36176 11.64186 -61.328631 31.832477 64.421734 -212.36176 0 454200 -212.36198 -212.36198 9.8925723 -2.4752641 -42.451082 74.604063 -212.36198 0 454300 -212.36216 -212.36216 -1.8193043 -2.1564875 -0.78909094 -2.5123345 -212.36216 0 454400 -212.36216 -212.36216 -0.1850104 0.074793271 -0.73654238 0.10671792 -212.36216 0 454500 -212.36216 -212.36216 0.37641896 0.43063494 0.65395296 0.044668995 -212.36216 0 454600 -212.36216 -212.36216 -0.020550734 -0.11279347 0.014227746 0.036913523 -212.36216 0 454700 -212.36216 -212.36216 -0.0005294631 0.0013862293 -0.0018400745 -0.0011345441 -212.36216 0 454800 -212.36216 -212.36216 -7.1211407e-05 -0.00047490397 0.00028353742 -2.226767e-05 -212.36216 0 454900 -212.36216 -212.36216 -9.1861783e-07 -1.6819798e-05 2.2922083e-05 -8.8581385e-06 -212.36216 0 455000 -212.36216 -212.36216 -7.7518687e-07 -1.9635815e-06 -2.3841927e-06 2.0222136e-06 -212.36216 0 455049 -212.36216 -212.36216 8.6059726e-09 2.4117143e-07 2.2943248e-07 -4.44786e-07 -212.36216 0 Loop time of 27.9916 on 1 procs for 853 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.361755459 -212.362160815 -212.362160815 Force two-norm initial, final = 0.29911 1.90584e-09 Force max component initial, final = 0.20178 1.393e-09 Final line search alpha, max atom move = 1 1.393e-09 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.866 | 25.866 | 25.866 | 0.0 | 92.41 Neigh | 0.41775 | 0.41775 | 0.41775 | 0.0 | 1.49 Comm | 0.54511 | 0.54511 | 0.54511 | 0.0 | 1.95 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.043242 | 0.043242 | 0.043242 | 0.0 | 0.15 Other | | 1.119 | | | 4.00 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: 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 = 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 : 455049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455049 -212.32378 -212.32378 18.747212 -72.963532 34.938596 94.266571 -212.32378 0 455100 -212.32451 -212.32451 -1.1490943 0.31226288 0.56352563 -4.3230713 -212.32451 0 455200 -212.32455 -212.32455 0.0011645413 0.0022210289 -0.0031169709 0.004389566 -212.32455 0 455300 -212.32455 -212.32455 0.029426762 0.10753259 0.018597237 -0.037849541 -212.32455 0 455400 -212.32455 -212.32455 0.028331089 0.029344596 0.037030065 0.018618608 -212.32455 0 455500 -212.32455 -212.32455 -0.0029905747 -0.0096072424 -0.00050090125 0.0011364195 -212.32455 0 455600 -212.32455 -212.32455 0.00099400105 0.0018263688 0.00059984972 0.00055578457 -212.32455 0 455700 -212.32455 -212.32455 -1.8007437e-05 -4.113393e-05 4.7751918e-06 -1.7663573e-05 -212.32455 0 455744 -212.32455 -212.32455 -2.4555611e-06 -8.5519023e-06 3.5762859e-06 -2.3910668e-06 -212.32455 0 Loop time of 22.9893 on 1 procs for 695 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.323784588 -212.324550128 -212.324550128 Force two-norm initial, final = 0.393863 3.56689e-08 Force max component initial, final = 0.295282 2.68e-08 Final line search alpha, max atom move = 1 2.68e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.223 | 21.223 | 21.223 | 0.0 | 92.32 Neigh | 0.53285 | 0.53285 | 0.53285 | 0.0 | 2.32 Comm | 0.34997 | 0.34997 | 0.34997 | 0.0 | 1.52 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.018133 | 0.018133 | 0.018133 | 0.0 | 0.08 Other | | 0.8646 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 455744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455744 -212.29291 -212.29291 13.55187 -2.4571259 -31.339679 74.452415 -212.29291 0 455800 -212.29337 -212.29337 2.4629612 3.8245716 2.8095635 0.75474851 -212.29337 0 455900 -212.29339 -212.29339 0.61938716 0.015157809 0.45203592 1.3909678 -212.29339 0 456000 -212.29339 -212.29339 -0.29709089 -0.5076843 0.078433278 -0.46202166 -212.29339 0 456100 -212.29339 -212.29339 0.12413984 0.84363855 -0.48150454 0.010285526 -212.29339 0 456200 -212.29339 -212.29339 0.071239601 0.19848966 -0.03607765 0.051306797 -212.29339 0 456300 -212.29339 -212.29339 0.0014995432 0.032660443 -0.012515779 -0.015646034 -212.29339 0 456400 -212.29339 -212.29339 -0.016266668 -0.027407329 -0.0030916741 -0.018301 -212.29339 0 456500 -212.29339 -212.29339 0.002812397 0.00031600664 0.01061855 -0.0024973661 -212.29339 0 456600 -212.29339 -212.29339 0.0022139353 0.0013650674 0.0031251921 0.0021515463 -212.29339 0 456661 -212.29339 -212.29339 -2.1402264e-05 -8.5424026e-05 -8.728696e-06 2.9945929e-05 -212.29339 0 Loop time of 29.5029 on 1 procs for 917 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 = -212.292910083 -212.293391514 -212.293391514 Force two-norm initial, final = 0.258103 4.11614e-07 Force max component initial, final = 0.233244 2.67643e-07 Final line search alpha, max atom move = 1 2.67643e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.319 | 27.319 | 27.319 | 0.0 | 92.60 Neigh | 0.55848 | 0.55848 | 0.55848 | 0.0 | 1.89 Comm | 0.43568 | 0.43568 | 0.43568 | 0.0 | 1.48 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.022807 | 0.022807 | 0.022807 | 0.0 | 0.08 Other | | 1.167 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 456661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456661 -212.24346 -212.24346 19.563765 -81.466429 27.402987 112.75474 -212.24346 0 456700 -212.24455 -212.24455 -1.7644837 -0.63412516 -1.1162296 -3.5430965 -212.24455 0 456800 -212.24463 -212.24463 -0.25045944 -0.380724 -0.61129365 0.24063932 -212.24463 0 456900 -212.24464 -212.24464 0.004911639 -0.44090227 0.0097172676 0.44591992 -212.24464 0 457000 -212.24464 -212.24464 -0.061815128 -0.46512691 -0.07585919 0.35554072 -212.24464 0 457100 -212.24464 -212.24464 0.033531261 -0.11546953 0.16636072 0.049702586 -212.24464 0 457200 -212.24464 -212.24464 -0.016381076 -0.0043207363 -0.018759982 -0.026062509 -212.24464 0 457300 -212.24464 -212.24464 -0.0080030737 -0.019806899 -0.0074387047 0.0032363829 -212.24464 0 457400 -212.24464 -212.24464 0.0010059949 0.0015614954 0.00089050636 0.00056598309 -212.24464 0 457500 -212.24464 -212.24464 8.1840928e-09 2.1607602e-08 -1.6935362e-08 1.9880038e-08 -212.24464 0 457600 -212.24464 -212.24464 1.7435398e-09 1.7279627e-09 2.1718477e-09 1.330809e-09 -212.24464 0 457652 -212.24464 -212.24464 1.9524122e-09 2.5883582e-09 4.5479802e-09 -1.2791016e-09 -212.24464 0 Loop time of 30.9237 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.243458822 -212.244639491 -212.244639491 Force two-norm initial, final = 0.451178 2.19445e-11 Force max component initial, final = 0.353272 1.4249e-11 Final line search alpha, max atom move = 1 1.4249e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.341 | 28.341 | 28.341 | 0.0 | 91.65 Neigh | 0.86021 | 0.86021 | 0.86021 | 0.0 | 2.78 Comm | 0.52949 | 0.52949 | 0.52949 | 0.0 | 1.71 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.022816 | 0.022816 | 0.022816 | 0.0 | 0.07 Other | | 1.17 | | | 3.78 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: 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 = 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 : 457652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457652 -212.19348 -212.19348 20.180737 -84.401108 25.87609 119.06723 -212.19348 0 457700 -212.19465 -212.19465 0.92000663 1.2555938 2.0027089 -0.49828282 -212.19465 0 457800 -212.19471 -212.19471 -0.24893778 -0.21382041 -1.206173 0.67318007 -212.19471 0 457900 -212.19471 -212.19471 -0.31317909 -0.29820256 -0.11170391 -0.52963081 -212.19471 0 458000 -212.19471 -212.19471 0.15620264 0.11148783 0.15000576 0.20711432 -212.19471 0 458100 -212.19471 -212.19471 0.026311867 0.023210119 -0.00027998639 0.056005468 -212.19471 0 458200 -212.19471 -212.19471 0.012167923 0.025865167 0.0032129597 0.0074256432 -212.19471 0 458300 -212.19471 -212.19471 -0.067666353 -0.080260759 -0.069552048 -0.053186252 -212.19471 0 458400 -212.19471 -212.19471 0.0034672634 -0.036204835 0.0021668069 0.044439818 -212.19471 0 458500 -212.19471 -212.19471 0.016248015 0.019852771 0.016268312 0.012622963 -212.19471 0 458600 -212.19471 -212.19471 0.002997123 0.0044112781 0.0023396523 0.0022404386 -212.19471 0 458700 -212.19471 -212.19471 0.0055475606 0.0030549932 -0.0015868083 0.015174497 -212.19471 0 458800 -212.19471 -212.19471 0.001052771 0.00079674068 0.00093138509 0.0014301872 -212.19471 0 458900 -212.19471 -212.19471 2.8057053e-05 0.00030486063 0.00026742054 -0.00048811001 -212.19471 0 458950 -212.19471 -212.19471 0.00077006209 0.00013190726 0.00058235913 0.0015959199 -212.19471 0 Loop time of 40.1586 on 1 procs for 1298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.1934784 -212.194711087 -212.194711087 Force two-norm initial, final = 0.471515 7.00625e-06 Force max component initial, final = 0.373103 5.00003e-06 Final line search alpha, max atom move = 1 5.00003e-06 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.303 | 37.303 | 37.303 | 0.0 | 92.89 Neigh | 0.48831 | 0.48831 | 0.48831 | 0.0 | 1.22 Comm | 0.67778 | 0.67778 | 0.67778 | 0.0 | 1.69 Output | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.00 Modify | 0.0031137 | 0.0031137 | 0.0031137 | 0.0 | 0.01 Other | | 1.685 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 458950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458950 -212.14599 -212.14599 18.883029 -81.50123 23.633093 114.51722 -212.14599 0 459000 -212.14706 -212.14706 0.97328952 6.8595882 -0.92446012 -3.0152595 -212.14706 0 459100 -212.14711 -212.14711 -0.15655417 -1.4675644 -1.5764438 2.5743457 -212.14711 0 459200 -212.14711 -212.14711 0.39867334 0.61167725 0.37837843 0.20596435 -212.14711 0 459300 -212.14711 -212.14711 0.35637438 0.42777961 -0.04619633 0.68753985 -212.14711 0 459400 -212.14711 -212.14711 -0.22300184 -0.32113625 -0.25172037 -0.096148909 -212.14711 0 459500 -212.14711 -212.14711 -0.11596264 0.038822293 -0.052023814 -0.33468641 -212.14711 0 459600 -212.14711 -212.14711 0.035516621 0.033681393 0.031409122 0.041459349 -212.14711 0 459700 -212.14711 -212.14711 0.016462116 0.015168946 0.017372357 0.016845044 -212.14711 0 459800 -212.14711 -212.14711 0.00059592667 0.00052095319 0.00041543969 0.00085138713 -212.14711 0 459900 -212.14711 -212.14711 6.8499027e-07 -3.2379393e-06 5.1013548e-06 1.9155532e-07 -212.14711 0 460000 -212.14711 -212.14711 2.1413796e-09 -6.0270241e-09 1.1137746e-08 1.3134167e-09 -212.14711 0 460100 -212.14711 -212.14711 6.6346318e-09 -4.3481087e-10 2.0312477e-08 2.6228994e-11 -212.14711 0 460200 -212.14711 -212.14711 4.7405483e-11 -5.4707681e-10 4.7131814e-10 2.1797512e-10 -212.14711 0 460204 -212.14711 -212.14711 -2.3542405e-09 -3.2389608e-09 -1.5766319e-09 -2.2471289e-09 -212.14711 0 Loop time of 38.9435 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.145989922 -212.147113049 -212.147113049 Force two-norm initial, final = 0.453379 1.41133e-11 Force max component initial, final = 0.358897 1.01555e-11 Final line search alpha, max atom move = 1 1.01555e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.785 | 35.785 | 35.785 | 0.0 | 91.89 Neigh | 0.78068 | 0.78068 | 0.78068 | 0.0 | 2.00 Comm | 0.63946 | 0.63946 | 0.63946 | 0.0 | 1.64 Output | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.05 Modify | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.06 Other | | 1.694 | | | 4.35 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: 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 = 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 : 460204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460204 -212.10405 -212.10405 17.628336 -70.718464 20.39415 103.20932 -212.10405 0 460300 -212.10493 -212.10493 0.38122995 0.5644424 0.2440808 0.33516664 -212.10493 0 460400 -212.10493 -212.10493 -0.18224687 -0.17683717 -0.39614032 0.026236885 -212.10493 0 460500 -212.10493 -212.10493 0.20686127 0.054863925 -0.06724339 0.63296328 -212.10493 0 460600 -212.10493 -212.10493 -0.012875008 0.063547299 0.026779534 -0.12895186 -212.10493 0 460609 -212.10493 -212.10493 0.023671417 0.016204523 0.026262653 0.028547076 -212.10493 0 Loop time of 12.7456 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.104047909 -212.104932747 -212.104932747 Force two-norm initial, final = 0.403276 0.000134609 Force max component initial, final = 0.323506 8.94679e-05 Final line search alpha, max atom move = 1 8.94679e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.575 | 11.575 | 11.575 | 0.0 | 90.82 Neigh | 0.4764 | 0.4764 | 0.4764 | 0.0 | 3.74 Comm | 0.19895 | 0.19895 | 0.19895 | 0.0 | 1.56 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.01 Other | | 0.4939 | | | 3.88 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: 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 = 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 : 460609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460609 -212.06978 -212.06978 16.195263 -54.220579 17.382115 85.424252 -212.06978 0 460700 -212.07036 -212.07036 0.36050472 -0.88887639 1.546207 0.42418351 -212.07036 0 460800 -212.07037 -212.07037 0.12460098 0.035605316 0.23087721 0.10732041 -212.07037 0 460900 -212.07037 -212.07037 0.093414247 -0.15518997 0.22438383 0.21104889 -212.07037 0 461000 -212.07037 -212.07037 -0.0095436893 0.017703695 -0.018941532 -0.027393231 -212.07037 0 461100 -212.07037 -212.07037 0.021418446 0.0091725801 0.0843701 -0.029287341 -212.07037 0 461200 -212.07037 -212.07037 -0.018760684 -0.012967721 -0.010632955 -0.032681375 -212.07037 0 461300 -212.07037 -212.07037 0.00022952566 0.00034617287 -0.0037987163 0.0041411204 -212.07037 0 461400 -212.07037 -212.07037 -0.00051157312 -0.00033786705 -0.0004410536 -0.0007557987 -212.07037 0 461500 -212.07037 -212.07037 9.0556076e-07 9.370338e-07 8.8536706e-07 8.9428143e-07 -212.07037 0 461574 -212.07037 -212.07037 -5.4221914e-08 -9.6447447e-08 4.8397874e-08 -1.1461617e-07 -212.07037 0 Loop time of 29.9413 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 = -212.069775996 -212.070371713 -212.070371713 Force two-norm initial, final = 0.326786 4.97692e-10 Force max component initial, final = 0.267796 3.59276e-10 Final line search alpha, max atom move = 1 3.59276e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.089 | 28.089 | 28.089 | 0.0 | 93.82 Neigh | 0.33537 | 0.33537 | 0.33537 | 0.0 | 1.12 Comm | 0.33424 | 0.33424 | 0.33424 | 0.0 | 1.12 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.023045 | 0.023045 | 0.023045 | 0.0 | 0.08 Other | | 1.159 | | | 3.87 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: 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 = 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 : 461574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461574 -212.04474 -212.04474 10.859366 -39.334562 12.503582 59.409078 -212.04474 0 461600 -212.04501 -212.04501 -0.19635987 -0.71596414 0.34779414 -0.2209096 -212.04501 0 461700 -212.04504 -212.04504 -0.3669073 0.08984151 -0.65409716 -0.53646626 -212.04504 0 461800 -212.04505 -212.04505 0.32601839 -0.049881913 0.20162705 0.82631003 -212.04505 0 461900 -212.04505 -212.04505 0.15654184 0.19668941 0.18499016 0.087945961 -212.04505 0 462000 -212.04505 -212.04505 0.004572619 0.00078812402 0.0014542348 0.011475498 -212.04505 0 462100 -212.04505 -212.04505 -0.00033646524 -0.00090585174 0.00025784561 -0.00036138959 -212.04505 0 462200 -212.04505 -212.04505 -0.00017456422 -0.00018281307 -0.00018933617 -0.00015154342 -212.04505 0 462300 -212.04505 -212.04505 1.0105666e-06 9.4353363e-07 3.9620429e-07 1.691962e-06 -212.04505 0 462314 -212.04505 -212.04505 -5.3956246e-07 -2.4235206e-07 -1.0986634e-06 -2.7767189e-07 -212.04505 0 Loop time of 23.0705 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.044738125 -212.045045569 -212.045045569 Force two-norm initial, final = 0.230582 3.84647e-09 Force max component initial, final = 0.186264 3.44466e-09 Final line search alpha, max atom move = 1 3.44466e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.238 | 21.238 | 21.238 | 0.0 | 92.06 Neigh | 0.35921 | 0.35921 | 0.35921 | 0.0 | 1.56 Comm | 0.47563 | 0.47563 | 0.47563 | 0.0 | 2.06 Output | 0.032858 | 0.032858 | 0.032858 | 0.0 | 0.14 Modify | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.01 Other | | 0.9626 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 462314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462314 -212.02996 -212.02996 7.7680918 -23.918915 7.9063753 39.316815 -212.02996 0 462400 -212.03008 -212.03008 -0.70368264 -0.25640523 -1.633537 -0.2211057 -212.03008 0 462500 -212.03008 -212.03008 -0.17322068 -0.26061087 -0.057294239 -0.20175695 -212.03008 0 462600 -212.03008 -212.03008 0.010439815 -0.16669261 0.050299855 0.1477122 -212.03008 0 462700 -212.03008 -212.03008 0.00646061 -0.010846354 0.015877413 0.014350771 -212.03008 0 462800 -212.03008 -212.03008 0.00054794669 -0.0099104012 0.019795686 -0.0082414443 -212.03008 0 462900 -212.03008 -212.03008 -9.8071126e-05 -0.0017329853 0.0008053503 0.00063342165 -212.03008 0 463000 -212.03008 -212.03008 1.3337676e-05 6.3722687e-06 2.1224553e-05 1.2416207e-05 -212.03008 0 463084 -212.03008 -212.03008 -5.0014964e-08 -5.7557235e-08 -3.6878038e-08 -5.5609618e-08 -212.03008 0 Loop time of 25.1544 on 1 procs for 770 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.029959944 -212.030081733 -212.030081733 Force two-norm initial, final = 0.148556 2.35631e-09 Force max component initial, final = 0.123279 4.96362e-10 Final line search alpha, max atom move = 0.5 2.48181e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.73 | 23.73 | 23.73 | 0.0 | 94.34 Neigh | 0.17161 | 0.17161 | 0.17161 | 0.0 | 0.68 Comm | 0.39291 | 0.39291 | 0.39291 | 0.0 | 1.56 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.023628 | 0.023628 | 0.023628 | 0.0 | 0.09 Other | | 0.8361 | | | 3.32 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: 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 = 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 : 463084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463084 -212.0261 -212.0261 2.4363634 -6.2474152 2.7617722 10.794733 -212.0261 0 463100 -212.02611 -212.02611 0.060084535 -0.17953227 -0.26995408 0.62973996 -212.02611 0 463200 -212.02611 -212.02611 0.041671313 0.071613809 0.32781784 -0.27441771 -212.02611 0 463300 -212.02611 -212.02611 0.0016535943 -0.019717632 0.013884854 0.010793561 -212.02611 0 463400 -212.02611 -212.02611 -0.0060700892 -0.008113067 -0.00065075261 -0.0094464481 -212.02611 0 463500 -212.02611 -212.02611 0.00036055984 0.0016013312 -0.00069973588 0.00018008425 -212.02611 0 463600 -212.02611 -212.02611 1.4531748e-07 2.6271586e-07 3.2924717e-07 -1.5601059e-07 -212.02611 0 463620 -212.02611 -212.02611 4.3236692e-06 7.1877245e-06 6.5228733e-06 -7.3959011e-07 -212.02611 0 Loop time of 17.3649 on 1 procs for 536 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.02610026 -212.026113287 -212.026113287 Force two-norm initial, final = 0.0409301 3.05587e-08 Force max component initial, final = 0.0338493 2.25396e-08 Final line search alpha, max atom move = 1 2.25396e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.257 | 16.257 | 16.257 | 0.0 | 93.62 Neigh | 0.0028861 | 0.0028861 | 0.0028861 | 0.0 | 0.02 Comm | 0.36084 | 0.36084 | 0.36084 | 0.0 | 2.08 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.01 Other | | 0.7423 | | | 4.27 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: 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 : 463620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463620 -212.03322 -212.03322 -3.6473848 8.0544379 -1.7312854 -17.265307 -212.03322 0 463700 -212.03325 -212.03325 0.23712507 -0.43836505 0.57625528 0.57348498 -212.03325 0 463800 -212.03325 -212.03325 0.023236521 -0.16081805 0.3314429 -0.10091529 -212.03325 0 463900 -212.03325 -212.03325 -0.1669203 -0.18366211 -0.37800802 0.060909241 -212.03325 0 464000 -212.03325 -212.03325 0.0092800723 0.006114334 0.0039556574 0.017770226 -212.03325 0 464100 -212.03325 -212.03325 0.019988373 0.013991051 0.042002812 0.0039712552 -212.03325 0 464200 -212.03325 -212.03325 3.4226096e-05 -0.00018983562 -0.00031918685 0.00061170076 -212.03325 0 464207 -212.03325 -212.03325 0.00020205276 0.00033534784 0.00072877223 -0.0004579618 -212.03325 0 Loop time of 19.0731 on 1 procs for 587 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.033220965 -212.033249274 -212.033249274 Force two-norm initial, final = 0.0612357 3.33436e-06 Force max component initial, final = 0.0541402 2.28523e-06 Final line search alpha, max atom move = 1 2.28523e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.952 | 17.952 | 17.952 | 0.0 | 94.12 Neigh | 0.00861 | 0.00861 | 0.00861 | 0.0 | 0.05 Comm | 0.24357 | 0.24357 | 0.24357 | 0.0 | 1.28 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.01 Other | | 0.8665 | | | 4.54 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464207 -212.05107 -212.05107 -7.6206551 27.198477 -7.9863909 -42.074051 -212.05107 0 464300 -212.05122 -212.05122 1.419482 2.4773406 0.55604303 1.2250624 -212.05122 0 464400 -212.05122 -212.05122 -0.10494117 -0.067638005 -0.13003151 -0.11715401 -212.05122 0 464500 -212.05122 -212.05122 -0.048132316 -0.05937474 0.016397399 -0.10141961 -212.05122 0 464600 -212.05122 -212.05122 0.00049053561 -0.0028747421 -0.0049467292 0.0092930781 -212.05122 0 464700 -212.05122 -212.05122 -1.9159484e-05 -0.0001097409 -3.1290185e-05 8.3552632e-05 -212.05122 0 464768 -212.05122 -212.05122 -9.8395565e-08 -1.4457573e-06 1.3254661e-06 -1.7489549e-07 -212.05122 0 Loop time of 18.9584 on 1 procs for 561 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.051068574 -212.051220738 -212.051220738 Force two-norm initial, final = 0.161664 6.21737e-09 Force max component initial, final = 0.131931 4.53278e-09 Final line search alpha, max atom move = 1 4.53278e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.184 | 17.184 | 17.184 | 0.0 | 90.64 Neigh | 0.50476 | 0.50476 | 0.50476 | 0.0 | 2.66 Comm | 0.47763 | 0.47763 | 0.47763 | 0.0 | 2.52 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.01 Other | | 0.7904 | | | 4.17 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: 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 = 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 : 464768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464768 -212.07888 -212.07888 -13.496779 40.577183 -13.290822 -67.7767 -212.07888 0 464800 -212.07923 -212.07923 0.38142767 1.2773382 -2.0069804 1.8739252 -212.07923 0 464900 -212.07926 -212.07926 -1.4506224 -1.5800192 -1.5995316 -1.1723165 -212.07926 0 465000 -212.07926 -212.07926 0.11631978 0.16913036 0.029290861 0.15053811 -212.07926 0 465100 -212.07926 -212.07926 -0.021983495 0.035907905 -0.14861284 0.046754448 -212.07926 0 465200 -212.07926 -212.07926 -0.081727947 -0.017231187 -0.24669094 0.018738288 -212.07926 0 465300 -212.07926 -212.07926 0.0012139697 0.0042390104 -0.0011066735 0.00050957209 -212.07926 0 465400 -212.07926 -212.07926 0.00076208391 -0.003884619 0.0038589657 0.002311905 -212.07926 0 465500 -212.07926 -212.07926 -7.2973025e-07 8.6321785e-05 2.6151679e-05 -0.00011466265 -212.07926 0 465523 -212.07926 -212.07926 3.5635208e-08 4.8655577e-06 3.683718e-06 -8.44237e-06 -212.07926 0 Loop time of 25.1133 on 1 procs for 755 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.078880081 -212.079257758 -212.079257758 Force two-norm initial, final = 0.255072 9.93899e-08 Force max component initial, final = 0.212515 2.6473e-08 Final line search alpha, max atom move = 0.5 1.32365e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.286 | 23.286 | 23.286 | 0.0 | 92.72 Neigh | 0.43492 | 0.43492 | 0.43492 | 0.0 | 1.73 Comm | 0.42863 | 0.42863 | 0.42863 | 0.0 | 1.71 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0022676 | 0.0022676 | 0.0022676 | 0.0 | 0.01 Other | | 0.9609 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 465523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465523 -212.11546 -212.11546 -16.028978 57.684216 -17.029487 -88.741662 -212.11546 0 465600 -212.11608 -212.11608 -1.7022277 -4.5193359 -1.7954897 1.2081424 -212.11608 0 465700 -212.1161 -212.1161 -0.92471126 -1.8753082 -0.86919284 -0.029632744 -212.1161 0 465800 -212.1161 -212.1161 0.61825774 1.1376704 0.28248495 0.43461784 -212.1161 0 465900 -212.11611 -212.11611 0.11106159 -0.17326065 0.35479727 0.15164815 -212.11611 0 466000 -212.11611 -212.11611 0.064438277 0.19299709 -0.010055743 0.01037348 -212.11611 0 466100 -212.11611 -212.11611 0.036551262 0.016420142 0.16653399 -0.073300351 -212.11611 0 466200 -212.11611 -212.11611 0.0058212083 -0.028192435 0.018866024 0.026790036 -212.11611 0 466300 -212.11611 -212.11611 0.024542439 0.036192201 -0.0015806346 0.039015749 -212.11611 0 466400 -212.11611 -212.11611 0.0012552523 0.00073378758 0.0016273267 0.0014046425 -212.11611 0 466500 -212.11611 -212.11611 6.1783545e-07 4.0451791e-06 -7.0815045e-06 4.8898318e-06 -212.11611 0 466553 -212.11611 -212.11611 2.3756707e-05 6.704591e-05 -1.4844599e-05 1.9068811e-05 -212.11611 0 Loop time of 34.5313 on 1 procs for 1030 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.11545654 -212.116106997 -212.116106997 Force two-norm initial, final = 0.341074 2.24913e-07 Force max component initial, final = 0.278223 2.10134e-07 Final line search alpha, max atom move = 1 2.10134e-07 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.222 | 31.222 | 31.222 | 0.0 | 90.42 Neigh | 1.264 | 1.264 | 1.264 | 0.0 | 3.66 Comm | 0.51679 | 0.51679 | 0.51679 | 0.0 | 1.50 Output | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.00 Modify | 0.0027075 | 0.0027075 | 0.0027075 | 0.0 | 0.01 Other | | 1.524 | | | 4.41 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: 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 = 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 : 466553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466553 -212.15903 -212.15903 -18.107376 68.982412 -20.539611 -102.76493 -212.15903 0 466600 -212.15991 -212.15991 -1.1313015 -0.90508982 2.2640141 -4.7528289 -212.15991 0 466700 -212.15995 -212.15995 0.036432578 -0.072630879 -0.023808487 0.2057371 -212.15995 0 466800 -212.15996 -212.15996 -0.22553818 -0.38430519 -0.052879283 -0.23943007 -212.15996 0 466900 -212.15996 -212.15996 -0.14606072 0.13045799 -0.41118391 -0.15745625 -212.15996 0 467000 -212.15996 -212.15996 -0.00098869816 -0.0078290086 0.0091089554 -0.0042460412 -212.15996 0 467100 -212.15996 -212.15996 4.2514204e-05 -1.6032038e-05 8.6224387e-05 5.7350263e-05 -212.15996 0 467200 -212.15996 -212.15996 2.0421155e-06 8.1616149e-06 -6.5846135e-06 4.5493451e-06 -212.15996 0 467238 -212.15996 -212.15996 -1.7106387e-06 -5.3101357e-07 -2.1670684e-06 -2.4338343e-06 -212.15996 0 Loop time of 23.2202 on 1 procs for 685 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.159031349 -212.15995674 -212.15995674 Force two-norm initial, final = 0.39926 1.06798e-08 Force max component initial, final = 0.322151 7.63069e-09 Final line search alpha, max atom move = 1 7.63069e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.094 | 21.094 | 21.094 | 0.0 | 90.84 Neigh | 1.0098 | 1.0098 | 1.0098 | 0.0 | 4.35 Comm | 0.41948 | 0.41948 | 0.41948 | 0.0 | 1.81 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 0.6946 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467238 -212.20724 -212.20724 -19.491463 76.230914 -24.28035 -110.42495 -212.20724 0 467300 -212.20833 -212.20833 -0.51930072 1.3354099 -1.8670306 -1.0262815 -212.20833 0 467400 -212.20837 -212.20837 -1.024346 -0.86840492 -1.1894716 -1.0151615 -212.20837 0 467500 -212.20837 -212.20837 0.1274564 -0.0027470288 -0.13970565 0.52482188 -212.20837 0 467600 -212.20837 -212.20837 -0.21282889 -0.20613836 -0.6361389 0.20379059 -212.20837 0 467700 -212.20838 -212.20838 0.002277737 -0.0084290893 0.010851103 0.0044111976 -212.20838 0 467800 -212.20838 -212.20838 -0.00060906815 -0.0015179985 -0.0017511873 0.0014419814 -212.20838 0 467900 -212.20838 -212.20838 -0.00014488918 -0.00039905397 0.00015053454 -0.00018614811 -212.20838 0 468000 -212.20838 -212.20838 -3.7895911e-05 -3.3438187e-05 -4.164444e-05 -3.8605107e-05 -212.20838 0 468100 -212.20838 -212.20838 2.2060202e-09 1.8266015e-08 -5.9782471e-09 -5.6697077e-09 -212.20838 0 468200 -212.20838 -212.20838 -1.3473247e-09 -1.9806394e-09 -6.1819735e-10 -1.4431375e-09 -212.20838 0 Loop time of 31.6446 on 1 procs for 962 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 = -212.207241461 -212.208375902 -212.208375902 Force two-norm initial, final = 0.433998 7.98335e-12 Force max component initial, final = 0.346112 6.20518e-12 Final line search alpha, max atom move = 1 6.20518e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.221 | 29.221 | 29.221 | 0.0 | 92.34 Neigh | 0.5453 | 0.5453 | 0.5453 | 0.0 | 1.72 Comm | 0.52351 | 0.52351 | 0.52351 | 0.0 | 1.65 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.022688 | 0.022688 | 0.022688 | 0.0 | 0.07 Other | | 1.331 | | | 4.21 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: 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 = 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 : 468200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468200 -212.25704 -212.25704 -20.325697 78.333404 -26.030596 -113.2799 -212.25704 0 468300 -212.25819 -212.25819 1.4120202 -0.51838257 1.8488763 2.9055668 -212.25819 0 468400 -212.25823 -212.25823 0.72446528 1.7685219 0.055052958 0.34982103 -212.25823 0 468500 -212.25825 -212.25825 -0.44099291 -0.60077628 -0.94708385 0.22488141 -212.25825 0 468600 -212.25825 -212.25825 0.12408271 -0.15056991 0.31713705 0.20568097 -212.25825 0 468700 -212.25825 -212.25825 0.0010742869 0.0057168437 0.011582868 -0.014076851 -212.25825 0 468800 -212.25825 -212.25825 2.8638938e-06 1.2467123e-05 1.4860972e-05 -1.8736413e-05 -212.25825 0 468900 -212.25825 -212.25825 3.6229745e-06 9.771038e-06 8.59537e-07 2.3834852e-07 -212.25825 0 469000 -212.25825 -212.25825 1.7728283e-09 -1.46579e-09 1.9825273e-09 4.8017475e-09 -212.25825 0 469100 -212.25825 -212.25825 -1.7073989e-10 -4.1989827e-10 -1.3189012e-10 3.9568714e-11 -212.25825 0 469107 -212.25825 -212.25825 1.0458952e-09 1.7306745e-09 7.2191926e-10 6.8509194e-10 -212.25825 0 Loop time of 30.6303 on 1 procs for 907 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.257043278 -212.258248141 -212.258248141 Force two-norm initial, final = 0.446064 6.76683e-12 Force max component initial, final = 0.355003 5.42111e-12 Final line search alpha, max atom move = 1 5.42111e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.754 | 27.754 | 27.754 | 0.0 | 90.61 Neigh | 1.0703 | 1.0703 | 1.0703 | 0.0 | 3.49 Comm | 0.56769 | 0.56769 | 0.56769 | 0.0 | 1.85 Output | 0.020811 | 0.020811 | 0.020811 | 0.0 | 0.07 Modify | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 0.01 Other | | 1.215 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 140 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 : 469107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469107 -212.30478 -212.30478 -21.236816 74.673669 -26.571056 -111.81306 -212.30478 0 469200 -212.30589 -212.30589 0.15416062 0.0013044778 -2.8246479 3.2858253 -212.30589 0 469300 -212.30591 -212.30591 0.35664313 0.4990853 0.57231076 -0.0014666702 -212.30591 0 469400 -212.30592 -212.30592 -0.016525488 0.0011568379 -0.04921979 -0.0015135131 -212.30592 0 469500 -212.30592 -212.30592 0.00025176991 -0.00087179191 -0.00064249619 0.0022695978 -212.30592 0 469600 -212.30592 -212.30592 4.1353265e-05 6.1020912e-05 4.8830785e-05 1.4208098e-05 -212.30592 0 469700 -212.30592 -212.30592 6.2801362e-08 2.6756136e-07 2.5708694e-07 -3.3624421e-07 -212.30592 0 469800 -212.30592 -212.30592 3.1905881e-08 2.2339849e-08 3.3940196e-08 3.9437598e-08 -212.30592 0 469900 -212.30592 -212.30592 1.2854817e-09 -1.1463851e-09 3.1482817e-09 1.8545486e-09 -212.30592 0 470000 -212.30592 -212.30592 2.354478e-09 1.0756504e-09 1.2719827e-09 4.7158009e-09 -212.30592 0 470001 -212.30592 -212.30592 -1.251969e-10 -5.8791675e-10 5.7485115e-10 -3.6252511e-10 -212.30592 0 Loop time of 29.5536 on 1 procs for 894 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.304784647 -212.30591517 -212.30591517 Force two-norm initial, final = 0.435821 4.04966e-12 Force max component initial, final = 0.350353 1.84128e-12 Final line search alpha, max atom move = 1 1.84128e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.33 | 27.33 | 27.33 | 0.0 | 92.48 Neigh | 0.56481 | 0.56481 | 0.56481 | 0.0 | 1.91 Comm | 0.38939 | 0.38939 | 0.38939 | 0.0 | 1.32 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.043276 | 0.043276 | 0.043276 | 0.0 | 0.15 Other | | 1.226 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 470001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470001 -212.34633 -212.34633 -16.521454 70.315093 -24.487992 -95.391463 -212.34633 0 470100 -212.34717 -212.34717 -5.2451235 -2.5079389 -8.4992239 -4.7282077 -212.34717 0 470200 -212.34718 -212.34718 0.25906614 0.1577882 0.2120816 0.40732861 -212.34718 0 470300 -212.34718 -212.34718 0.0028022419 0.046730539 -0.13726507 0.098941256 -212.34718 0 470400 -212.34718 -212.34718 -0.057158172 -0.04379206 -0.086213492 -0.041468963 -212.34718 0 470500 -212.34718 -212.34718 0.0079297839 0.017104271 0.011095044 -0.0044099638 -212.34718 0 470600 -212.34718 -212.34718 1.7731594e-05 0.00014833901 -0.00042972991 0.00033458568 -212.34718 0 470700 -212.34718 -212.34718 -8.6735142e-06 6.7075105e-06 2.7275335e-05 -6.0003388e-05 -212.34718 0 470800 -212.34718 -212.34718 1.2163651e-06 4.6667813e-07 -1.6238989e-08 3.1986562e-06 -212.34718 0 470900 -212.34718 -212.34718 1.1943518e-08 -4.2055066e-08 1.8605173e-08 5.9280447e-08 -212.34718 0 471000 -212.34718 -212.34718 -3.3752e-09 -3.8149287e-09 -2.0327222e-09 -4.2779492e-09 -212.34718 0 471100 -212.34718 -212.34718 -1.8488733e-09 -1.5091858e-09 2.1005488e-09 -6.1379829e-09 -212.34718 0 471200 -212.34718 -212.34718 6.9572042e-10 4.6685495e-10 2.9185151e-10 1.3284548e-09 -212.34718 0 471231 -212.34718 -212.34718 -4.6687556e-10 -1.133212e-09 -1.4989642e-10 -1.1751828e-10 -212.34718 0 Loop time of 40.8616 on 1 procs for 1230 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.34633193 -212.347183681 -212.347183681 Force two-norm initial, final = 0.384527 3.66284e-12 Force max component initial, final = 0.298851 3.54871e-12 Final line search alpha, max atom move = 1 3.54871e-12 Iterations, force evaluations = 1230 2459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.51 | 37.51 | 37.51 | 0.0 | 91.80 Neigh | 1.0543 | 1.0543 | 1.0543 | 0.0 | 2.58 Comm | 0.68942 | 0.68942 | 0.68942 | 0.0 | 1.69 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.01 Other | | 1.603 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 471231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471231 -212.37734 -212.37734 -13.161919 57.494549 -22.32422 -74.656087 -212.37734 0 471300 -212.37781 -212.37781 -1.383551 -2.3912289 -0.090306638 -1.6691176 -212.37781 0 471400 -212.37784 -212.37784 -0.04055428 0.924868 1.4717372 -2.518268 -212.37784 0 471500 -212.37784 -212.37784 0.21159249 0.82285498 -0.35790785 0.16983035 -212.37784 0 471600 -212.37785 -212.37785 -1.3442712 -1.1757032 -3.9009869 1.0438764 -212.37785 0 471700 -212.37785 -212.37785 -0.021084919 0.021929465 -0.038577048 -0.046607176 -212.37785 0 471800 -212.37785 -212.37785 -0.010568253 0.083696278 -0.088124475 -0.027276564 -212.37785 0 471900 -212.37785 -212.37785 5.9997918e-05 -0.0092651193 0.0018294835 0.0076156296 -212.37785 0 472000 -212.37785 -212.37785 3.3643767e-06 -1.0640152e-05 -3.0263084e-05 5.0996366e-05 -212.37785 0 472100 -212.37785 -212.37785 1.559232e-06 1.5917521e-06 1.1517281e-06 1.9342159e-06 -212.37785 0 472200 -212.37785 -212.37785 -2.5490792e-09 -1.0228938e-08 2.1287729e-09 4.5292763e-10 -212.37785 0 472258 -212.37785 -212.37785 -6.4166152e-09 -1.8762665e-08 6.277801e-09 -6.7649821e-09 -212.37785 0 Loop time of 33.9189 on 1 procs for 1027 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.377341565 -212.377846715 -212.377846715 Force two-norm initial, final = 0.307189 7.10039e-11 Force max component initial, final = 0.233863 5.87538e-11 Final line search alpha, max atom move = 1 5.87538e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.44 | 31.44 | 31.44 | 0.0 | 92.69 Neigh | 0.57481 | 0.57481 | 0.57481 | 0.0 | 1.69 Comm | 0.46448 | 0.46448 | 0.46448 | 0.0 | 1.37 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0029826 | 0.0029826 | 0.0029826 | 0.0 | 0.01 Other | | 1.436 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 472258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472258 -212.39426 -212.39426 -6.5047558 38.609873 -17.533876 -40.590265 -212.39426 0 472300 -212.39442 -212.39442 1.8377629 6.1170142 0.24046153 -0.84418693 -212.39442 0 472400 -212.39442 -212.39442 0.58081941 0.91665814 0.3293481 0.496452 -212.39442 0 472500 -212.39442 -212.39442 0.15238449 0.29486325 -0.073117565 0.23540779 -212.39442 0 472600 -212.39442 -212.39442 0.16038851 0.11904307 0.19864075 0.16348172 -212.39442 0 472700 -212.39443 -212.39443 -0.016603255 -0.014265952 0.11411885 -0.14966266 -212.39443 0 472800 -212.39443 -212.39443 0.057246919 0.066466716 0.034126447 0.071147594 -212.39443 0 472900 -212.39443 -212.39443 -0.035109066 -0.070646703 -0.046863535 0.012183041 -212.39443 0 473000 -212.39443 -212.39443 -0.0036653551 0.0055545818 0.010689422 -0.027240069 -212.39443 0 473100 -212.39443 -212.39443 0.00026812592 0.00043248914 8.998918e-05 0.00028189942 -212.39443 0 473200 -212.39443 -212.39443 2.1083381e-06 1.7016385e-06 2.8197268e-06 1.803649e-06 -212.39443 0 473300 -212.39443 -212.39443 -1.6421847e-09 -7.3939875e-09 -6.4989242e-09 8.9663574e-09 -212.39443 0 473368 -212.39443 -212.39443 9.6612086e-10 2.874872e-09 -1.1220808e-09 1.1455714e-09 -212.39443 0 Loop time of 36.3172 on 1 procs for 1110 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394263739 -212.394425175 -212.394425175 Force two-norm initial, final = 0.185838 1.27085e-11 Force max component initial, final = 0.127139 9.00283e-12 Final line search alpha, max atom move = 1 9.00283e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.593 | 33.593 | 33.593 | 0.0 | 92.50 Neigh | 0.43487 | 0.43487 | 0.43487 | 0.0 | 1.20 Comm | 0.80007 | 0.80007 | 0.80007 | 0.0 | 2.20 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.003433 | 0.003433 | 0.003433 | 0.0 | 0.01 Other | | 1.485 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 473368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473368 -212.39456 -212.39456 0.7906314 15.172009 -12.23841 -0.5617048 -212.39456 0 473400 -212.39457 -212.39457 -0.023010788 -0.050942 -0.027666501 0.0095761372 -212.39457 0 473500 -212.39457 -212.39457 -0.010166542 -0.16883552 0.14516836 -0.0068324656 -212.39457 0 473600 -212.39457 -212.39457 -0.023729515 0.084661682 -0.039904915 -0.11594531 -212.39457 0 473700 -212.39457 -212.39457 0.050732826 0.019895472 0.096861547 0.035441459 -212.39457 0 473800 -212.39457 -212.39457 -0.022273917 -0.026676919 -0.022513543 -0.01763129 -212.39457 0 473900 -212.39457 -212.39457 -0.00096412438 -0.0005827063 -0.00090394308 -0.0014057237 -212.39457 0 474000 -212.39457 -212.39457 -5.1913958e-05 -6.8533914e-05 -2.2349491e-05 -6.4858469e-05 -212.39457 0 474100 -212.39457 -212.39457 1.3758929e-05 -1.5303048e-05 4.3993744e-05 1.2586091e-05 -212.39457 0 474136 -212.39457 -212.39457 1.3312402e-07 7.1870824e-08 1.1618226e-07 2.1131898e-07 -212.39457 0 Loop time of 24.2584 on 1 procs for 768 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.394559895 -212.394573428 -212.394573428 Force two-norm initial, final = 0.0615413 1.19948e-08 Force max component initial, final = 0.0475206 2.82152e-09 Final line search alpha, max atom move = 0.5 1.41076e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.549 | 22.549 | 22.549 | 0.0 | 92.95 Neigh | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.47 Comm | 0.5506 | 0.5506 | 0.5506 | 0.0 | 2.27 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.002203 | 0.002203 | 0.002203 | 0.0 | 0.01 Other | | 1.043 | | | 4.30 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: 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 : 474136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474136 -212.37757 -212.37757 8.4326165 -9.2386369 -8.5137702 43.050256 -212.37757 0 474200 -212.37772 -212.37772 -0.69622167 -2.9755954 -0.0079334455 0.89486379 -212.37772 0 474300 -212.37772 -212.37772 -0.54833043 -1.0720667 -0.92727951 0.35435493 -212.37772 0 474400 -212.37773 -212.37773 -0.66447825 -0.81959725 -0.95340799 -0.2204295 -212.37773 0 474500 -212.37773 -212.37773 -0.045656256 -0.19982482 -0.038138011 0.10099406 -212.37773 0 474600 -212.37773 -212.37773 -0.14971715 0.060622335 -0.065868851 -0.44390493 -212.37773 0 474700 -212.37773 -212.37773 -0.065108201 -0.055189068 -0.061522757 -0.07861278 -212.37773 0 474800 -212.37773 -212.37773 0.0033273438 -0.035015034 -0.021219644 0.06621671 -212.37773 0 474898 -212.37773 -212.37773 0.00048930845 0.00045234445 0.00054398606 0.00047159485 -212.37773 0 Loop time of 23.4755 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.377566783 -212.377732293 -212.377732293 Force two-norm initial, final = 0.143223 2.77456e-06 Force max component initial, final = 0.134839 1.70396e-06 Final line search alpha, max atom move = 1 1.70396e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.756 | 21.756 | 21.756 | 0.0 | 92.68 Neigh | 0.18793 | 0.18793 | 0.18793 | 0.0 | 0.80 Comm | 0.37113 | 0.37113 | 0.37113 | 0.0 | 1.58 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.10 Other | | 1.138 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 474898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474898 -212.34466 -212.34466 14.876611 -31.146342 -2.711653 78.487828 -212.34466 0 474900 -212.3447 -212.3447 7.7873165 12.275482 10.851901 0.23456594 -212.3447 0 475000 -212.34519 -212.34519 -0.16958615 -4.4969881 1.7370397 2.2511899 -212.34519 0 475100 -212.3452 -212.3452 0.0040661137 0.080544724 0.020896413 -0.089242796 -212.3452 0 475200 -212.3452 -212.3452 -0.22077579 -0.28082089 -0.15411461 -0.22739188 -212.3452 0 475300 -212.3452 -212.3452 -0.0022527635 -0.0092706359 0.0010256882 0.0014866573 -212.3452 0 475400 -212.3452 -212.3452 -0.0070931992 0.019475819 -0.014916251 -0.025839166 -212.3452 0 475500 -212.3452 -212.3452 0.011326459 0.0032618117 0.023897319 0.0068202452 -212.3452 0 475600 -212.3452 -212.3452 -0.0010964342 -0.0015245185 0.0014184618 -0.0031832459 -212.3452 0 475700 -212.3452 -212.3452 -0.00016935868 3.4390374e-05 -0.00049539233 -4.7074089e-05 -212.3452 0 475750 -212.3452 -212.3452 -8.6189637e-07 6.2549944e-06 9.6724177e-06 -1.8513101e-05 -212.3452 0 Loop time of 26.5202 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 = -212.344659885 -212.345200829 -212.345200829 Force two-norm initial, final = 0.269822 7.07339e-08 Force max component initial, final = 0.245848 5.79813e-08 Final line search alpha, max atom move = 1 5.79813e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.492 | 24.492 | 24.492 | 0.0 | 92.35 Neigh | 0.43098 | 0.43098 | 0.43098 | 0.0 | 1.63 Comm | 0.37387 | 0.37387 | 0.37387 | 0.0 | 1.41 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0020568 | 0.0020568 | 0.0020568 | 0.0 | 0.01 Other | | 1.221 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 475750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475750 -212.29887 -212.29887 20.961493 -51.928195 0.8621978 113.95048 -212.29887 0 475800 -212.29989 -212.29989 -1.0098239 -1.2709567 -1.1359404 -0.62257449 -212.29989 0 475900 -212.29992 -212.29992 -1.0080742 -1.2388632 -0.64961757 -1.1357418 -212.29992 0 476000 -212.29993 -212.29993 -0.0038711389 0.0041762811 -0.011682018 -0.0041076792 -212.29993 0 476100 -212.29993 -212.29993 -0.0025046948 -0.0040258664 -0.0047002225 0.0012120043 -212.29993 0 476200 -212.29993 -212.29993 -4.680174e-06 -3.9602694e-06 -3.8425591e-06 -6.2376934e-06 -212.29993 0 476300 -212.29993 -212.29993 -7.216881e-09 3.1392891e-08 -2.7445877e-08 -2.5597657e-08 -212.29993 0 476400 -212.29993 -212.29993 -4.0528454e-09 2.4725177e-09 -4.9404707e-09 -9.6905831e-09 -212.29993 0 476411 -212.29993 -212.29993 1.2433281e-09 -1.7896293e-10 1.3131244e-09 2.5958228e-09 -212.29993 0 Loop time of 20.8355 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.29887457 -212.299925493 -212.299925493 Force two-norm initial, final = 0.399145 1.18261e-11 Force max component initial, final = 0.356963 8.13027e-12 Final line search alpha, max atom move = 1 8.13027e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.01 | 19.01 | 19.01 | 0.0 | 91.24 Neigh | 0.61051 | 0.61051 | 0.61051 | 0.0 | 2.93 Comm | 0.42889 | 0.42889 | 0.42889 | 0.0 | 2.06 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.11 Other | | 0.7637 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 476411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476411 -212.24431 -212.24431 24.66016 -64.159029 4.862222 133.27729 -212.24431 0 476500 -212.24576 -212.24576 -0.46937895 0.21284405 -0.94240566 -0.67857524 -212.24576 0 476600 -212.24578 -212.24578 0.18589933 0.045320219 -0.41177157 0.92414933 -212.24578 0 476700 -212.24578 -212.24578 0.00881379 -0.14954058 0.061148302 0.11483365 -212.24578 0 476800 -212.24578 -212.24578 0.0098918636 0.082578497 0.10113917 -0.15404208 -212.24578 0 476875 -212.24578 -212.24578 0.013686817 -0.0059096208 0.036155531 0.01081454 -212.24578 0 Loop time of 14.8536 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.244307725 -212.245782228 -212.245782228 Force two-norm initial, final = 0.472037 0.00012194 Force max component initial, final = 0.417563 0.000113286 Final line search alpha, max atom move = 1 0.000113286 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 91.70 Neigh | 0.48141 | 0.48141 | 0.48141 | 0.0 | 3.24 Comm | 0.23059 | 0.23059 | 0.23059 | 0.0 | 1.55 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.01 Other | | 0.5195 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 476875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476875 -212.18523 -212.18523 24.648122 -76.472557 9.6119499 140.80497 -212.18523 0 476900 -212.18671 -212.18671 -1.4620407 1.47544 -1.917383 -3.9441791 -212.18671 0 477000 -212.18694 -212.18694 -0.52665193 2.8473308 -2.3648302 -2.0624564 -212.18694 0 477100 -212.18694 -212.18694 0.026342485 0.049800556 -0.053928444 0.083155344 -212.18694 0 477200 -212.18694 -212.18694 -0.0029763547 -0.0024750834 0.0015515269 -0.0080055076 -212.18694 0 477300 -212.18694 -212.18694 -0.00025202892 -0.00038613351 -0.00012609908 -0.00024385415 -212.18694 0 477400 -212.18694 -212.18694 -4.9898683e-06 -4.8114936e-06 -5.7103938e-06 -4.4477175e-06 -212.18694 0 477500 -212.18694 -212.18694 -1.6452024e-09 5.494302e-09 -8.3923251e-09 -2.037584e-09 -212.18694 0 477600 -212.18694 -212.18694 3.9424204e-08 -1.5837821e-08 6.2431451e-08 7.1678982e-08 -212.18694 0 477649 -212.18694 -212.18694 7.051274e-10 1.0926949e-09 -3.0106956e-10 1.3237569e-09 -212.18694 0 Loop time of 24.0821 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 = -212.185232672 -212.186944419 -212.186944419 Force two-norm initial, final = 0.512115 6.4971e-12 Force max component initial, final = 0.44122 4.14725e-12 Final line search alpha, max atom move = 1 4.14725e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.083 | 22.083 | 22.083 | 0.0 | 91.70 Neigh | 0.85169 | 0.85169 | 0.85169 | 0.0 | 3.54 Comm | 0.41186 | 0.41186 | 0.41186 | 0.0 | 1.71 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.01 Other | | 0.7337 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 477649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477649 -212.12576 -212.12576 24.320976 -79.411049 10.113687 142.26029 -212.12576 0 477700 -212.12742 -212.12742 6.2634764 5.5713385 3.497632 9.7214587 -212.12742 0 477800 -212.12747 -212.12747 -0.20567154 -0.72334241 0.23971729 -0.13338949 -212.12747 0 477900 -212.12747 -212.12747 -0.14566043 0.23105667 -0.2944129 -0.37362507 -212.12747 0 478000 -212.12747 -212.12747 0.012341668 0.011913307 0.01400536 0.011106338 -212.12747 0 478100 -212.12747 -212.12747 8.790251e-06 -5.8998068e-05 6.1235748e-05 2.4133073e-05 -212.12747 0 478200 -212.12747 -212.12747 8.9588531e-08 9.4227187e-07 -1.6882936e-06 1.0147874e-06 -212.12747 0 478300 -212.12747 -212.12747 1.2050019e-09 -3.7720919e-09 1.3983755e-08 -6.5966574e-09 -212.12747 0 478400 -212.12747 -212.12747 -1.8786413e-09 -2.216578e-09 -1.2333188e-09 -2.1860271e-09 -212.12747 0 478405 -212.12747 -212.12747 1.3582445e-09 5.8584822e-10 9.7617826e-10 2.512707e-09 -212.12747 0 Loop time of 23.5326 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.125759374 -212.12747305 -212.12747305 Force two-norm initial, final = 0.520805 1.16112e-11 Force max component initial, final = 0.44586 7.87364e-12 Final line search alpha, max atom move = 1 7.87364e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.426 | 21.426 | 21.426 | 0.0 | 91.05 Neigh | 0.59299 | 0.59299 | 0.59299 | 0.0 | 2.52 Comm | 0.4139 | 0.4139 | 0.4139 | 0.0 | 1.76 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.01 Other | | 1.097 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 478405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478405 -212.0694 -212.0694 24.693616 -78.124255 11.095111 141.10999 -212.0694 0 478500 -212.07094 -212.07094 0.80350248 1.4011349 -1.2058897 2.2152623 -212.07094 0 478600 -212.07096 -212.07096 -0.069453124 1.1177282 -0.19257637 -1.1335112 -212.07096 0 478700 -212.07096 -212.07096 -0.018069868 -0.14534641 -0.019356071 0.11049288 -212.07096 0 478800 -212.07096 -212.07096 -0.0044756075 -0.013595019 0.042125777 -0.04195758 -212.07096 0 478900 -212.07096 -212.07096 -0.016602898 -0.062331469 0.050251868 -0.037729094 -212.07096 0 479000 -212.07096 -212.07096 0.019958151 0.0085003523 0.00613408 0.045240021 -212.07096 0 479100 -212.07096 -212.07096 -0.00186001 0.0058126641 -0.008816158 -0.0025765361 -212.07096 0 479200 -212.07096 -212.07096 3.9378677e-05 4.5996394e-05 7.0534894e-05 1.6047427e-06 -212.07096 0 479300 -212.07096 -212.07096 4.3257301e-05 0.00011333249 -3.3127515e-05 4.9566923e-05 -212.07096 0 479400 -212.07096 -212.07096 5.3796643e-07 1.6418521e-06 -7.5704488e-07 7.2909208e-07 -212.07096 0 479500 -212.07096 -212.07096 -1.2869219e-08 -1.3889608e-08 -1.3864429e-08 -1.0853621e-08 -212.07096 0 479600 -212.07096 -212.07096 6.795569e-09 7.9161113e-09 9.1629909e-09 3.3076048e-09 -212.07096 0 479679 -212.07096 -212.07096 1.484639e-09 2.6531224e-09 3.7966516e-10 1.4211294e-09 -212.07096 0 Loop time of 39.4992 on 1 procs for 1274 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.069395634 -212.070963802 -212.070963802 Force two-norm initial, final = 0.515273 1.01103e-11 Force max component initial, final = 0.442334 8.32051e-12 Final line search alpha, max atom move = 1 8.32051e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.104 | 37.104 | 37.104 | 0.0 | 93.94 Neigh | 0.39366 | 0.39366 | 0.39366 | 0.0 | 1.00 Comm | 0.54228 | 0.54228 | 0.54228 | 0.0 | 1.37 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.0032859 | 0.0032859 | 0.0032859 | 0.0 | 0.01 Other | | 1.456 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 479679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479679 -212.01899 -212.01899 21.036862 -73.49295 10.637934 125.9656 -212.01899 0 479700 -212.02007 -212.02007 -2.4034462 -5.7287329 -3.1138781 1.6322724 -212.02007 0 479800 -212.02023 -212.02023 -0.29030311 1.1377487 0.63162734 -2.6402854 -212.02023 0 479900 -212.02023 -212.02023 0.1172275 0.72654051 0.33840116 -0.71325917 -212.02023 0 480000 -212.02024 -212.02024 0.67354587 0.57909749 0.14494618 1.296594 -212.02024 0 480100 -212.02024 -212.02024 0.049008821 0.017605403 -0.1771173 0.30653836 -212.02024 0 480200 -212.02024 -212.02024 0.0035167128 0.017849441 0.017800802 -0.025100104 -212.02024 0 480300 -212.02024 -212.02024 0.014478564 0.0043353233 0.015097169 0.0240032 -212.02024 0 480320 -212.02024 -212.02024 0.0010497108 0.0017944921 0.0021177542 -0.00076311392 -212.02024 0 Loop time of 21.5796 on 1 procs for 641 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.018990938 -212.020237497 -212.020237497 Force two-norm initial, final = 0.465955 1.26408e-05 Force max component initial, final = 0.394931 6.64001e-06 Final line search alpha, max atom move = 1 6.64001e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 90.81 Neigh | 0.79257 | 0.79257 | 0.79257 | 0.0 | 3.67 Comm | 0.25206 | 0.25206 | 0.25206 | 0.0 | 1.17 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.01 Other | | 0.9371 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 480320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480320 -211.9768 -211.9768 19.283737 -59.137309 9.6869456 107.30157 -211.9768 0 480400 -211.97769 -211.97769 0.72640629 -0.50192227 2.8000413 -0.11890018 -211.97769 0 480500 -211.97771 -211.97771 0.5092207 -0.64585772 2.3651509 -0.19163108 -211.97771 0 480600 -211.97771 -211.97771 -0.012079854 -0.25025732 0.26082563 -0.046807865 -211.97771 0 480700 -211.97771 -211.97771 -0.021179104 -0.042697549 -0.012342706 -0.008497055 -211.97771 0 480800 -211.97771 -211.97771 0.017702941 -0.032351771 0.0047415159 0.080719079 -211.97771 0 480900 -211.97771 -211.97771 -0.0011681934 -0.0017486096 -0.001643886 -0.00011208464 -211.97771 0 481000 -211.97771 -211.97771 -1.9631925e-05 -3.7441519e-05 9.8395692e-06 -3.1293825e-05 -211.97771 0 481100 -211.97771 -211.97771 8.3529003e-08 2.6843322e-07 -7.7187558e-08 5.9341347e-08 -211.97771 0 481200 -211.97771 -211.97771 8.3540975e-09 -2.8778828e-08 3.7939183e-08 1.5901937e-08 -211.97771 0 481300 -211.97771 -211.97771 -6.2633646e-09 -1.0031324e-08 -1.4249943e-09 -7.3337752e-09 -211.97771 0 481400 -211.97771 -211.97771 -5.6247269e-09 -3.2817481e-09 5.4217988e-10 -1.4134612e-08 -211.97771 0 481484 -211.97771 -211.97771 4.4100648e-10 -4.3746035e-10 1.6290674e-09 1.3141238e-10 -211.97771 0 Loop time of 37.5654 on 1 procs for 1164 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.976802818 -211.977710817 -211.977710817 Force two-norm initial, final = 0.391707 5.43221e-12 Force max component initial, final = 0.336469 5.10869e-12 Final line search alpha, max atom move = 1 5.10869e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.974 | 34.974 | 34.974 | 0.0 | 93.10 Neigh | 0.47572 | 0.47572 | 0.47572 | 0.0 | 1.27 Comm | 0.5359 | 0.5359 | 0.5359 | 0.0 | 1.43 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0031958 | 0.0031958 | 0.0031958 | 0.0 | 0.01 Other | | 1.576 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 481484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481484 -211.94453 -211.94453 14.347681 -44.399125 7.1369331 80.305234 -211.94453 0 481500 -211.94496 -211.94496 -1.2894114 -15.946113 9.898591 2.1792881 -211.94496 0 481600 -211.94505 -211.94505 -0.030429882 -0.11057 0.36269694 -0.34341659 -211.94505 0 481700 -211.94505 -211.94505 -0.094363782 -0.17905688 -0.11166636 0.0076318976 -211.94505 0 481800 -211.94505 -211.94505 -0.0019905393 -0.017739697 -0.10663297 0.11840105 -211.94505 0 481900 -211.94505 -211.94505 -0.055119513 -0.07511423 -0.024175682 -0.066068627 -211.94505 0 482000 -211.94505 -211.94505 0.0041636814 0.0084387058 0.007126371 -0.0030740327 -211.94505 0 482100 -211.94505 -211.94505 0.001866696 0.00063855104 0.0037319412 0.0012295958 -211.94505 0 482156 -211.94505 -211.94505 -0.00059460917 -0.00073047466 -0.00043701898 -0.00061633389 -211.94505 0 Loop time of 20.805 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.944531668 -211.945048909 -211.945048909 Force two-norm initial, final = 0.293637 3.4131e-06 Force max component initial, final = 0.251856 2.29154e-06 Final line search alpha, max atom move = 1 2.29154e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.125 | 19.125 | 19.125 | 0.0 | 91.93 Neigh | 0.39197 | 0.39197 | 0.39197 | 0.0 | 1.88 Comm | 0.31257 | 0.31257 | 0.31257 | 0.0 | 1.50 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.11 Other | | 0.9528 | | | 4.58 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: 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 = 41 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 : 482156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482156 -211.92308 -211.92308 8.2026933 -30.690392 4.397256 50.901216 -211.92308 0 482200 -211.9233 -211.9233 -0.28439105 -0.24636601 -0.42893335 -0.17787379 -211.9233 0 482300 -211.92331 -211.92331 -0.29909427 -0.49198622 0.1568347 -0.56213128 -211.92331 0 482400 -211.92331 -211.92331 -0.17517461 -0.14768471 0.024934662 -0.40277379 -211.92331 0 482500 -211.92331 -211.92331 0.14692081 0.33337376 -0.044580564 0.15196925 -211.92331 0 482600 -211.92331 -211.92331 -0.025308576 -0.036533537 -0.0047497126 -0.03464248 -211.92331 0 482700 -211.92331 -211.92331 -0.00086596567 -0.0068453171 -0.0011584208 0.0054058409 -211.92331 0 482800 -211.92331 -211.92331 1.7614697e-05 1.3569569e-05 2.252068e-05 1.6753842e-05 -211.92331 0 482900 -211.92331 -211.92331 -5.2250041e-08 3.9750432e-07 4.5238202e-07 -1.0066365e-06 -211.92331 0 483000 -211.92331 -211.92331 9.19211e-09 9.6366646e-09 1.2441216e-08 5.4984492e-09 -211.92331 0 483016 -211.92331 -211.92331 1.8580917e-09 -1.5349189e-10 -2.9058463e-09 8.6336132e-09 -211.92331 0 Loop time of 26.5106 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 = -211.923084985 -211.923314109 -211.923314109 Force two-norm initial, final = 0.190349 4.10261e-11 Force max component initial, final = 0.159657 2.70789e-11 Final line search alpha, max atom move = 1 2.70789e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.639 | 24.639 | 24.639 | 0.0 | 92.94 Neigh | 0.21489 | 0.21489 | 0.21489 | 0.0 | 0.81 Comm | 0.34298 | 0.34298 | 0.34298 | 0.0 | 1.29 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.018796 | 0.018796 | 0.018796 | 0.0 | 0.07 Other | | 1.295 | | | 4.88 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: 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 = 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 : 483016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483016 -211.91313 -211.91313 6.0508454 -12.540264 4.0250032 26.667797 -211.91313 0 483100 -211.91319 -211.91319 -0.20152833 -0.48729502 -0.44299863 0.32570866 -211.91319 0 483200 -211.91319 -211.91319 0.045400309 0.65125877 -0.36400561 -0.15105223 -211.91319 0 483300 -211.91319 -211.91319 0.0040400544 -0.019325617 0.014393944 0.017051837 -211.91319 0 483400 -211.91319 -211.91319 0.005160294 0.0073794733 0.006124929 0.0019764798 -211.91319 0 483479 -211.91319 -211.91319 0.00014378817 0.00071773378 -0.00038508786 9.8718591e-05 -211.91319 0 Loop time of 14.2659 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.913132153 -211.913188141 -211.913188141 Force two-norm initial, final = 0.0949541 2.66725e-06 Force max component initial, final = 0.0836527 2.25161e-06 Final line search alpha, max atom move = 1 2.25161e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.345 | 13.345 | 13.345 | 0.0 | 93.55 Neigh | 0.096247 | 0.096247 | 0.096247 | 0.0 | 0.67 Comm | 0.2291 | 0.2291 | 0.2291 | 0.0 | 1.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.01 Other | | 0.5939 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 483479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483479 -211.915 -211.915 -1.6861028 -0.12244994 -0.68635318 -4.2495053 -211.915 0 483500 -211.91501 -211.91501 -0.19975711 -1.3260289 -0.47693463 1.2036922 -211.91501 0 483600 -211.91501 -211.91501 0.11667538 -0.0090532075 0.61667723 -0.25759789 -211.91501 0 483700 -211.91501 -211.91501 0.0023926557 0.00028785489 -0.0019018243 0.0087919364 -211.91501 0 483800 -211.91501 -211.91501 0.00026585268 -0.00030765937 0.00085346523 0.00025175217 -211.91501 0 483900 -211.91501 -211.91501 2.1918562e-05 2.1762266e-05 2.1418804e-05 2.2574614e-05 -211.91501 0 483977 -211.91501 -211.91501 6.7438628e-08 5.5554913e-08 -1.8137813e-08 1.6489878e-07 -211.91501 0 Loop time of 15.2681 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.914999226 -211.915006953 -211.915006953 Force two-norm initial, final = 0.0149202 5.51814e-10 Force max component initial, final = 0.0133306 5.17283e-10 Final line search alpha, max atom move = 1 5.17283e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.388 | 14.388 | 14.388 | 0.0 | 94.24 Neigh | 0.028967 | 0.028967 | 0.028967 | 0.0 | 0.19 Comm | 0.31254 | 0.31254 | 0.31254 | 0.0 | 2.05 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.01 Other | | 0.5366 | | | 3.51 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483977 -211.92862 -211.92862 -5.8318847 16.228926 -2.3202413 -31.404338 -211.92862 0 484000 -211.92869 -211.92869 -1.1606331 -1.7034134 -1.7061891 -0.072296792 -211.92869 0 484100 -211.9287 -211.9287 0.016786392 0.024620699 0.007973837 0.017764639 -211.9287 0 484200 -211.9287 -211.9287 -0.0018359707 0.0029354161 0.066028736 -0.074472065 -211.9287 0 484300 -211.9287 -211.9287 -0.0081192548 -0.0099414033 -0.016025953 0.001609592 -211.9287 0 484400 -211.9287 -211.9287 -0.048211991 -0.078530497 -0.016766878 -0.049338597 -211.9287 0 484500 -211.9287 -211.9287 -0.012746379 -0.0075678659 -0.016863956 -0.013807316 -211.9287 0 484600 -211.9287 -211.9287 -0.0036169339 -0.0039017218 -0.0061632667 -0.00078581326 -211.9287 0 484700 -211.9287 -211.9287 -0.0037715396 -0.0040265938 -0.0030946345 -0.0041933904 -211.9287 0 484800 -211.9287 -211.9287 -1.5697279e-07 1.4203048e-06 -2.7344817e-06 8.4325853e-07 -211.9287 0 484900 -211.9287 -211.9287 -3.4671452e-08 -1.987805e-08 -2.4430849e-08 -5.9705458e-08 -211.9287 0 484982 -211.9287 -211.9287 -1.8020961e-09 1.1273018e-08 -3.0401117e-09 -1.3639194e-08 -211.9287 0 Loop time of 30.7899 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 = -211.928615034 -211.928702664 -211.928702664 Force two-norm initial, final = 0.113364 5.95111e-11 Force max component initial, final = 0.0985137 4.27866e-11 Final line search alpha, max atom move = 1 4.27866e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.107 | 29.107 | 29.107 | 0.0 | 94.53 Neigh | 0.065298 | 0.065298 | 0.065298 | 0.0 | 0.21 Comm | 0.48297 | 0.48297 | 0.48297 | 0.0 | 1.57 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0027845 | 0.0027845 | 0.0027845 | 0.0 | 0.01 Other | | 1.131 | | | 3.67 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: 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 : 484982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484982 -211.95347 -211.95347 -10.79182 32.938086 -4.3435069 -60.970039 -211.95347 0 485000 -211.9537 -211.9537 8.7672212 2.2205452 10.119655 13.961463 -211.9537 0 485100 -211.95377 -211.95377 0.31067277 0.52044955 -0.15492068 0.56648944 -211.95377 0 485200 -211.95377 -211.95377 0.13319397 -0.489006 0.75630387 0.13228404 -211.95377 0 485300 -211.95377 -211.95377 -0.046235704 -0.19177832 0.079163398 -0.026092194 -211.95377 0 485400 -211.95377 -211.95377 0.065932978 0.21521668 0.19184488 -0.20926262 -211.95377 0 485500 -211.95377 -211.95377 -0.023927413 -0.043502928 -0.022198588 -0.0060807221 -211.95377 0 485600 -211.95377 -211.95377 0.028399311 0.028010924 0.025043868 0.032143142 -211.95377 0 485700 -211.95377 -211.95377 0.0001879961 0.0006463214 0.0010477796 -0.0011301128 -211.95377 0 485800 -211.95377 -211.95377 4.2981201e-05 -0.0004619443 0.00052926366 6.1624246e-05 -211.95377 0 485900 -211.95377 -211.95377 8.1715996e-07 -5.8526809e-06 -3.7137137e-07 8.6755322e-06 -211.95377 0 485945 -211.95377 -211.95377 -1.0779892e-06 -1.2416527e-06 -1.648276e-06 -3.4403898e-07 -211.95377 0 Loop time of 29.8679 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.953474284 -211.953772098 -211.953772098 Force two-norm initial, final = 0.221466 7.53959e-09 Force max component initial, final = 0.191251 5.17006e-09 Final line search alpha, max atom move = 1 5.17006e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.501 | 27.501 | 27.501 | 0.0 | 92.07 Neigh | 0.60552 | 0.60552 | 0.60552 | 0.0 | 2.03 Comm | 0.5693 | 0.5693 | 0.5693 | 0.0 | 1.91 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.023225 | 0.023225 | 0.023225 | 0.0 | 0.08 Other | | 1.169 | | | 3.91 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: 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 = 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 : 485945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485945 -211.9889 -211.9889 -13.475246 49.030163 -5.5979753 -83.857926 -211.9889 0 486000 -211.98945 -211.98945 -1.1940014 -2.698762 -5.3118005 4.4285584 -211.98945 0 486100 -211.98948 -211.98948 0.11227632 -0.65990249 2.9826533 -1.9859219 -211.98948 0 486200 -211.9895 -211.9895 -0.031229412 0.031168126 -0.021229812 -0.10362655 -211.9895 0 486300 -211.9895 -211.9895 -0.37213698 0.24353321 -0.57969726 -0.7802469 -211.9895 0 486400 -211.9895 -211.9895 0.00083445304 0.0016952147 -0.00030272269 0.0011108671 -211.9895 0 486500 -211.9895 -211.9895 0.0001060453 0.00051114276 0.00014399632 -0.00033700318 -211.9895 0 486563 -211.9895 -211.9895 -6.0601918e-06 -1.8896048e-06 1.8941253e-06 -1.8185096e-05 -211.9895 0 Loop time of 19.6955 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.98890179 -211.989498239 -211.989498239 Force two-norm initial, final = 0.31035 7.21223e-08 Force max component initial, final = 0.263021 5.70433e-08 Final line search alpha, max atom move = 1 5.70433e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.707 | 17.707 | 17.707 | 0.0 | 89.91 Neigh | 0.9226 | 0.9226 | 0.9226 | 0.0 | 4.68 Comm | 0.29327 | 0.29327 | 0.29327 | 0.0 | 1.49 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 0.7703 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 486563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486563 -212.03357 -212.03357 -20.097335 59.09755 -9.6123942 -109.77716 -212.03357 0 486600 -212.03447 -212.03447 7.516953 8.4947756 6.4396286 7.6164549 -212.03447 0 486700 -212.03454 -212.03454 0.21074747 -0.49740669 -1.265779 2.3954281 -212.03454 0 486800 -212.03454 -212.03454 -0.18782097 -0.15071245 -0.50969704 0.096946575 -212.03454 0 486900 -212.03454 -212.03454 0.03604473 0.13874887 -0.038549433 0.0079347571 -212.03454 0 487000 -212.03454 -212.03454 0.0084684149 0.024488226 0.0044890907 -0.0035720719 -212.03454 0 487100 -212.03454 -212.03454 0.0025400755 0.00096498464 -0.01002496 0.016680202 -212.03454 0 487200 -212.03454 -212.03454 -0.00012217951 -0.00022184019 -8.2190809e-05 -6.2507525e-05 -212.03454 0 487300 -212.03454 -212.03454 1.2940122e-05 4.1862624e-05 -1.6259208e-05 1.3216951e-05 -212.03454 0 487400 -212.03454 -212.03454 -8.8787403e-09 -7.7147387e-09 -1.3256931e-08 -5.664551e-09 -212.03454 0 487500 -212.03454 -212.03454 -4.6945514e-10 -5.2430717e-10 -7.5993203e-10 -1.2412622e-10 -212.03454 0 487600 -212.03454 -212.03454 -8.4684438e-10 -4.1862896e-10 -1.3667451e-09 -7.551591e-10 -212.03454 0 487641 -212.03454 -212.03454 -1.7285227e-10 -3.2378063e-11 -3.6815373e-10 -1.1802502e-10 -212.03454 0 Loop time of 33.4561 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.03357017 -212.034543541 -212.034543541 Force two-norm initial, final = 0.398557 1.70199e-12 Force max component initial, final = 0.344277 1.15449e-12 Final line search alpha, max atom move = 1 1.15449e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.805 | 30.805 | 30.805 | 0.0 | 92.08 Neigh | 0.68332 | 0.68332 | 0.68332 | 0.0 | 2.04 Comm | 0.55471 | 0.55471 | 0.55471 | 0.0 | 1.66 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.023321 | 0.023321 | 0.023321 | 0.0 | 0.07 Other | | 1.389 | | | 4.15 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: 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 = 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 : 487641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487641 -212.08577 -212.08577 -19.241262 70.955798 -9.411451 -119.26813 -212.08577 0 487700 -212.087 -212.087 -4.781697 -2.5275136 -4.5873317 -7.2302456 -212.087 0 487800 -212.08705 -212.08705 -0.073119959 -0.017092624 -0.25604353 0.053776274 -212.08705 0 487900 -212.08705 -212.08705 0.021138524 0.15830031 -0.1257256 0.030840856 -212.08705 0 488000 -212.08705 -212.08705 0.093745277 0.090632911 0.11570488 0.074898043 -212.08705 0 488100 -212.08705 -212.08705 4.7707195e-05 0.00010463215 -6.2113361e-05 0.0001006028 -212.08705 0 488200 -212.08705 -212.08705 9.739844e-07 3.5475348e-06 -3.5318344e-06 2.9062528e-06 -212.08705 0 488300 -212.08705 -212.08705 3.8772236e-07 5.3759135e-07 9.2137439e-08 5.3343828e-07 -212.08705 0 488400 -212.08705 -212.08705 -2.4293475e-07 -2.3888234e-07 -2.4053683e-07 -2.4938507e-07 -212.08705 0 488440 -212.08705 -212.08705 8.1856437e-09 6.8149893e-09 1.004124e-08 7.7007015e-09 -212.08705 0 Loop time of 24.8936 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 = -212.085773923 -212.087052407 -212.087052407 Force two-norm initial, final = 0.443822 5.13952e-11 Force max component initial, final = 0.373978 3.14836e-11 Final line search alpha, max atom move = 1 3.14836e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.741 | 22.741 | 22.741 | 0.0 | 91.35 Neigh | 0.52508 | 0.52508 | 0.52508 | 0.0 | 2.11 Comm | 0.47591 | 0.47591 | 0.47591 | 0.0 | 1.91 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.01 Other | | 1.149 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 488440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488440 -212.14301 -212.14301 -23.477712 73.933045 -8.6521296 -135.71405 -212.14301 0 488500 -212.14453 -212.14453 -0.81256703 -3.9229312 2.6034423 -1.1182121 -212.14453 0 488600 -212.14457 -212.14457 0.38075493 0.84137086 0.41599 -0.11509605 -212.14457 0 488700 -212.14457 -212.14457 0.036401386 -0.0035300631 -0.11229854 0.22503276 -212.14457 0 488800 -212.14457 -212.14457 -0.37956063 -0.46577017 -0.60020054 -0.072711191 -212.14457 0 488900 -212.14457 -212.14457 -0.025817721 -0.010353808 -0.028350394 -0.038748963 -212.14457 0 489000 -212.14457 -212.14457 -0.0074695746 -0.0069195467 -0.01036549 -0.0051236866 -212.14457 0 489100 -212.14457 -212.14457 -0.0024654671 -0.0029869519 -0.0059859316 0.0015764821 -212.14457 0 489200 -212.14457 -212.14457 0.00010392443 0.00010744843 0.0001043494 9.9975468e-05 -212.14457 0 489221 -212.14457 -212.14457 -1.9728248e-09 -1.0646164e-07 6.7346523e-08 3.3196644e-08 -212.14457 0 Loop time of 24.4145 on 1 procs for 781 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 = -212.143012136 -212.144572531 -212.144572531 Force two-norm initial, final = 0.493489 5.26396e-09 Force max component initial, final = 0.425478 1.27308e-09 Final line search alpha, max atom move = 0.5 6.3654e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.689 | 22.689 | 22.689 | 0.0 | 92.93 Neigh | 0.24061 | 0.24061 | 0.24061 | 0.0 | 0.99 Comm | 0.40249 | 0.40249 | 0.40249 | 0.0 | 1.65 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0022361 | 0.0022361 | 0.0022361 | 0.0 | 0.01 Other | | 1.08 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 489221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489221 -212.20237 -212.20237 -24.484882 75.489927 -8.5106269 -140.43395 -212.20237 0 489300 -212.20401 -212.20401 -1.2960911 0.46336818 -0.72983354 -3.621808 -212.20401 0 489400 -212.20406 -212.20406 0.030950341 -0.07248769 1.1193836 -0.95404485 -212.20406 0 489500 -212.20406 -212.20406 -0.18362111 -0.58727152 0.2979836 -0.26157539 -212.20406 0 489600 -212.20406 -212.20406 0.02254314 -0.02401858 0.14273152 -0.051083524 -212.20406 0 489700 -212.20406 -212.20406 -0.063528076 -0.073005132 -0.080517305 -0.037061792 -212.20406 0 489800 -212.20406 -212.20406 0.0012016922 0.0019339165 0.00085926587 0.00081189437 -212.20406 0 489900 -212.20406 -212.20406 -8.4835635e-06 3.3490494e-06 -5.2423472e-05 2.3623732e-05 -212.20406 0 489932 -212.20406 -212.20406 8.2702629e-07 -1.449835e-06 3.5974431e-06 3.3347078e-07 -212.20406 0 Loop time of 22.7589 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.202373759 -212.204058237 -212.204058237 Force two-norm initial, final = 0.508955 1.50029e-07 Force max component initial, final = 0.440196 2.56667e-08 Final line search alpha, max atom move = 0.5 1.28333e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.604 | 20.604 | 20.604 | 0.0 | 90.53 Neigh | 1.0097 | 1.0097 | 1.0097 | 0.0 | 4.44 Comm | 0.29679 | 0.29679 | 0.29679 | 0.0 | 1.30 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 0.01 Other | | 0.8459 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 489932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489932 -212.26025 -212.26025 -25.555271 70.281902 -9.6617288 -137.28599 -212.26025 0 490000 -212.26182 -212.26182 -6.0755855 -5.9917073 -2.3854672 -9.8495821 -212.26182 0 490100 -212.26185 -212.26185 1.1506846 0.70056436 1.8634656 0.88802384 -212.26185 0 490200 -212.26186 -212.26186 -0.82787386 0.33647024 -1.9884517 -0.83164007 -212.26186 0 490300 -212.26187 -212.26187 0.027035997 0.11295639 -0.031692733 -0.00015566329 -212.26187 0 490400 -212.26187 -212.26187 0.0049956361 -0.0034950835 -0.0045924006 0.023074393 -212.26187 0 490500 -212.26187 -212.26187 9.8997765e-07 8.3095978e-06 8.7339824e-06 -1.4073647e-05 -212.26187 0 490568 -212.26187 -212.26187 1.0435575e-08 8.0274071e-07 -3.7973633e-06 3.0259293e-06 -212.26187 0 Loop time of 20.0212 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.260246556 -212.261867465 -212.261867465 Force two-norm initial, final = 0.492572 3.83208e-08 Force max component initial, final = 0.430251 1.19e-08 Final line search alpha, max atom move = 1 1.19e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.026 | 18.026 | 18.026 | 0.0 | 90.04 Neigh | 0.43585 | 0.43585 | 0.43585 | 0.0 | 2.18 Comm | 0.58629 | 0.58629 | 0.58629 | 0.0 | 2.93 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.022079 | 0.022079 | 0.022079 | 0.0 | 0.11 Other | | 0.9502 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 490568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490568 -212.31253 -212.31253 -23.006603 59.944659 -5.9271725 -123.0373 -212.31253 0 490600 -212.31374 -212.31374 2.0772673 -2.5549678 -7.7386014 16.525371 -212.31374 0 490700 -212.31386 -212.31386 -0.21700937 0.077092705 -1.2439853 0.5158645 -212.31386 0 490800 -212.31386 -212.31386 -0.071485248 -0.1354523 0.28311119 -0.36211463 -212.31386 0 490900 -212.31386 -212.31386 0.33039512 0.92903578 0.3763721 -0.31422252 -212.31386 0 491000 -212.31386 -212.31386 -0.025972013 -0.073432179 -0.027876998 0.023393138 -212.31386 0 491100 -212.31386 -212.31386 -0.0045309838 -0.0061919454 -0.0062209748 -0.0011800311 -212.31386 0 491200 -212.31386 -212.31386 -0.00074010295 -0.00070694814 -0.0011629003 -0.00035046041 -212.31386 0 491227 -212.31386 -212.31386 9.881899e-05 0.00056471979 0.00014996946 -0.00041823228 -212.31386 0 Loop time of 20.609 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 = -212.312534671 -212.31386083 -212.31386083 Force two-norm initial, final = 0.436807 3.7586e-06 Force max component initial, final = 0.385526 1.76873e-06 Final line search alpha, max atom move = 1 1.76873e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.684 | 18.684 | 18.684 | 0.0 | 90.66 Neigh | 0.66166 | 0.66166 | 0.66166 | 0.0 | 3.21 Comm | 0.40761 | 0.40761 | 0.40761 | 0.0 | 1.98 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.01 Other | | 0.8537 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 491227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491227 -212.35491 -212.35491 -19.104966 45.005544 -1.2276405 -101.0928 -212.35491 0 491300 -212.35575 -212.35575 3.6326526 7.9257939 4.5988833 -1.6267194 -212.35575 0 491400 -212.35579 -212.35579 -0.96865969 -3.059083 -0.99812934 1.1512332 -212.35579 0 491500 -212.35579 -212.35579 0.42706855 -0.087691911 0.6554142 0.71348336 -212.35579 0 491600 -212.3558 -212.3558 0.10249655 -0.19383778 0.24183247 0.25949497 -212.3558 0 491700 -212.3558 -212.3558 -0.011443007 0.0082774027 -0.097417767 0.054811345 -212.3558 0 491800 -212.3558 -212.3558 -0.00097178139 -0.00083943972 0.0013329338 -0.0034088382 -212.3558 0 491900 -212.3558 -212.3558 -2.1536886e-05 -2.4792742e-05 -6.2429445e-05 2.2611528e-05 -212.3558 0 492000 -212.3558 -212.3558 -1.3987782e-05 -1.6101501e-05 -1.1830454e-05 -1.4031391e-05 -212.3558 0 492055 -212.3558 -212.3558 -6.8072123e-09 -2.7732905e-08 8.0992478e-09 -7.8797992e-10 -212.3558 0 Loop time of 26.9178 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 = -212.354906919 -212.355796683 -212.355796683 Force two-norm initial, final = 0.352861 9.6921e-11 Force max component initial, final = 0.316715 8.68537e-11 Final line search alpha, max atom move = 1 8.68537e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.997 | 23.997 | 23.997 | 0.0 | 89.15 Neigh | 1.2675 | 1.2675 | 1.2675 | 0.0 | 4.71 Comm | 0.56032 | 0.56032 | 0.56032 | 0.0 | 2.08 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0022974 | 0.0022974 | 0.0022974 | 0.0 | 0.01 Other | | 1.091 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 186 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 : 492055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492055 -212.38358 -212.38358 -9.8397664 29.265929 4.6907979 -63.476026 -212.38358 0 492100 -212.38394 -212.38394 -0.89091494 -0.74647103 -1.500449 -0.42582479 -212.38394 0 492200 -212.38397 -212.38397 -0.85448531 -3.9885686 -0.46933598 1.8944487 -212.38397 0 492300 -212.38397 -212.38397 -0.16268405 -0.31319968 -0.31757703 0.14272456 -212.38397 0 492400 -212.38397 -212.38397 0.075681979 0.021778288 0.066071037 0.13919661 -212.38397 0 492500 -212.38397 -212.38397 0.021622927 0.0098816037 -0.0020081612 0.056995337 -212.38397 0 492600 -212.38397 -212.38397 -9.5313078e-05 0.00015967679 0.00022148906 -0.00066710509 -212.38397 0 492700 -212.38397 -212.38397 2.2347175e-06 -6.0725952e-06 -7.0249606e-06 1.9801708e-05 -212.38397 0 492800 -212.38397 -212.38397 -4.1558263e-09 -2.7204056e-07 2.3956318e-07 2.0009902e-08 -212.38397 0 492900 -212.38397 -212.38397 -2.2071614e-08 -4.0479705e-08 -1.3156228e-08 -1.2578911e-08 -212.38397 0 492912 -212.38397 -212.38397 -6.4017473e-09 -6.5080631e-09 -1.4107818e-08 1.4106392e-09 -212.38397 0 Loop time of 26.6798 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.383579058 -212.383969786 -212.383969786 Force two-norm initial, final = 0.2239 5.22517e-11 Force max component initial, final = 0.198838 4.41905e-11 Final line search alpha, max atom move = 1 4.41905e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.083 | 24.083 | 24.083 | 0.0 | 90.27 Neigh | 0.87174 | 0.87174 | 0.87174 | 0.0 | 3.27 Comm | 0.56552 | 0.56552 | 0.56552 | 0.0 | 2.12 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0024612 | 0.0024612 | 0.0024612 | 0.0 | 0.01 Other | | 1.156 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 492912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492912 -212.39586 -212.39586 -8.539998 1.5782724 6.8592632 -34.05753 -212.39586 0 493000 -212.39596 -212.39596 -0.10149012 0.16117215 -0.13068971 -0.3349528 -212.39596 0 493100 -212.39596 -212.39596 -0.028360556 -0.016120554 -0.024278765 -0.044682349 -212.39596 0 493200 -212.39596 -212.39596 0.068577515 0.18674649 0.099546127 -0.080560069 -212.39596 0 493300 -212.39596 -212.39596 0.00027499934 -0.05115856 0.058817044 -0.0068334857 -212.39596 0 493328 -212.39596 -212.39596 -0.0024316025 -0.0044173705 0.0013674665 -0.0042449033 -212.39596 0 Loop time of 13.0083 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395862365 -212.395961844 -212.395961844 Force two-norm initial, final = 0.110897 2.14058e-05 Force max component initial, final = 0.106678 1.38354e-05 Final line search alpha, max atom move = 1 1.38354e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 92.23 Neigh | 0.32604 | 0.32604 | 0.32604 | 0.0 | 2.51 Comm | 0.15819 | 0.15819 | 0.15819 | 0.0 | 1.22 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.01 Other | | 0.525 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 493328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493328 -212.3909 -212.3909 1.3608333 -20.357282 11.798418 12.641364 -212.3909 0 493400 -212.39092 -212.39092 0.33431801 -0.070979722 0.38309881 0.69083495 -212.39092 0 493500 -212.39092 -212.39092 0.094919884 -0.25577397 0.40484989 0.13568373 -212.39092 0 493600 -212.39092 -212.39092 -0.0039554665 0.052438576 0.011624203 -0.075929178 -212.39092 0 493700 -212.39092 -212.39092 0.000887573 0.0014152935 0.0042133616 -0.0029659361 -212.39092 0 493800 -212.39092 -212.39092 0.0036334021 0.0022563314 -0.00044407905 0.0090879541 -212.39092 0 493900 -212.39092 -212.39092 4.8067654e-05 -5.9393846e-05 -0.00013588475 0.00033948156 -212.39092 0 493955 -212.39092 -212.39092 -2.1503311e-06 -7.4697062e-07 -2.5342399e-06 -3.1697828e-06 -212.39092 0 Loop time of 19.171 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 = -212.39089595 -212.390922934 -212.390922934 Force two-norm initial, final = 0.0843626 3.08608e-08 Force max component initial, final = 0.0637613 9.92782e-09 Final line search alpha, max atom move = 1 9.92782e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 94.59 Neigh | 0.097133 | 0.097133 | 0.097133 | 0.0 | 0.51 Comm | 0.32995 | 0.32995 | 0.32995 | 0.0 | 1.72 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.11 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.11 Other | | 0.5679 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 493955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493955 -212.36974 -212.36974 9.3339236 -43.070955 17.929963 53.142762 -212.36974 0 494000 -212.36998 -212.36998 0.6029573 0.89152565 0.30921397 0.60813227 -212.36998 0 494100 -212.36999 -212.36999 -0.11291065 -0.057701068 -0.052538921 -0.22849197 -212.36999 0 494200 -212.36999 -212.36999 0.037329949 -0.00071750945 -0.040635694 0.15334305 -212.36999 0 494300 -212.36999 -212.36999 0.0021431497 -0.0198672 -0.0020301619 0.028326811 -212.36999 0 494400 -212.36999 -212.36999 -0.0072726615 -0.020849709 -0.023591244 0.022622968 -212.36999 0 494500 -212.36999 -212.36999 -8.4660944e-05 -6.2150759e-05 -2.5045153e-05 -0.00016678692 -212.36999 0 494600 -212.36999 -212.36999 -4.2873631e-06 -2.1677809e-06 3.5464842e-06 -1.4240792e-05 -212.36999 0 494700 -212.36999 -212.36999 -1.176628e-07 -1.1985871e-08 -1.0864465e-07 -2.3235787e-07 -212.36999 0 494800 -212.36999 -212.36999 1.1881365e-09 1.1454898e-09 1.8483874e-09 5.7053226e-10 -212.36999 0 494894 -212.36999 -212.36999 -1.3190004e-10 -1.7933076e-09 8.1980438e-10 5.7780309e-10 -212.36999 0 Loop time of 28.8966 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 = -212.369743062 -212.369993535 -212.369993535 Force two-norm initial, final = 0.224131 6.96887e-12 Force max component initial, final = 0.166451 5.61834e-12 Final line search alpha, max atom move = 1 5.61834e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.764 | 26.764 | 26.764 | 0.0 | 92.62 Neigh | 0.39217 | 0.39217 | 0.39217 | 0.0 | 1.36 Comm | 0.40102 | 0.40102 | 0.40102 | 0.0 | 1.39 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.038866 | 0.038866 | 0.038866 | 0.0 | 0.13 Other | | 1.301 | | | 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: 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 = 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 : 494894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494894 -212.33519 -212.33519 17.530642 -59.169091 24.731673 87.029345 -212.33519 0 494900 -212.3356 -212.3356 4.2786077 5.893723 2.3097702 4.6323298 -212.3356 0 495000 -212.33582 -212.33582 0.16667995 1.5490733 -2.4598475 1.410814 -212.33582 0 495100 -212.33583 -212.33583 0.28088506 0.80847366 0.45826974 -0.42408823 -212.33583 0 495200 -212.33583 -212.33583 -0.56826732 -0.54822308 -0.060131475 -1.0964474 -212.33583 0 495300 -212.33583 -212.33583 -0.17245211 -0.073384552 -0.25366153 -0.19031024 -212.33583 0 495400 -212.33583 -212.33583 -0.0026777423 -0.0052868446 -0.0033103838 0.00056400158 -212.33583 0 495500 -212.33583 -212.33583 0.00015320376 0.00030394624 0.00023664261 -8.0977554e-05 -212.33583 0 495600 -212.33583 -212.33583 4.5008572e-05 4.8205551e-05 4.2670422e-05 4.4149744e-05 -212.33583 0 495664 -212.33583 -212.33583 -1.7988289e-06 -4.4666365e-06 1.5565757e-06 -2.486426e-06 -212.33583 0 Loop time of 24.2218 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.33519277 -212.335829362 -212.335829362 Force two-norm initial, final = 0.343159 1.67584e-08 Force max component initial, final = 0.272604 1.39963e-08 Final line search alpha, max atom move = 1 1.39963e-08 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.434 | 22.434 | 22.434 | 0.0 | 92.62 Neigh | 0.6863 | 0.6863 | 0.6863 | 0.0 | 2.83 Comm | 0.34491 | 0.34491 | 0.34491 | 0.0 | 1.42 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0017676 | 0.0017676 | 0.0017676 | 0.0 | 0.01 Other | | 0.7546 | | | 3.12 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: 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 = 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 : 495664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495664 -212.29124 -212.29124 19.873038 -72.491037 26.738732 105.37142 -212.29124 0 495700 -212.29213 -212.29213 -13.878538 -13.908036 -13.489598 -14.237982 -212.29213 0 495800 -212.29222 -212.29222 1.0480646 0.90497098 4.6106407 -2.3714178 -212.29222 0 495900 -212.29222 -212.29222 -0.03837197 -0.049277209 0.036416075 -0.10225478 -212.29222 0 496000 -212.29222 -212.29222 -0.040652371 -0.030320166 -0.0014643491 -0.090172599 -212.29222 0 496100 -212.29222 -212.29222 0.008997797 0.0074849384 0.014443843 0.0050646101 -212.29222 0 496200 -212.29222 -212.29222 -9.7754777e-06 0.00066809334 0.00096278937 -0.0016602091 -212.29222 0 496300 -212.29222 -212.29222 0.00099116173 0.00093547125 0.00058877047 0.0014492435 -212.29222 0 496400 -212.29222 -212.29222 1.2673193e-06 -1.0991298e-05 1.1365341e-05 3.4279152e-06 -212.29222 0 496500 -212.29222 -212.29222 3.4339432e-09 6.207012e-09 1.5073692e-09 2.5874485e-09 -212.29222 0 496522 -212.29222 -212.29222 8.8416936e-10 9.3647441e-10 8.8353537e-10 8.3249832e-10 -212.29222 0 Loop time of 26.9119 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 = -212.291238622 -212.292223429 -212.292223429 Force two-norm initial, final = 0.4154 1.22457e-11 Force max component initial, final = 0.330095 2.93501e-12 Final line search alpha, max atom move = 1 2.93501e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.651 | 24.651 | 24.651 | 0.0 | 91.60 Neigh | 0.60028 | 0.60028 | 0.60028 | 0.0 | 2.23 Comm | 0.43702 | 0.43702 | 0.43702 | 0.0 | 1.62 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.01 Other | | 1.22 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 496522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496522 -212.26059 -212.26059 13.593653 -2.4035406 -31.730861 74.915362 -212.26059 0 496600 -212.26104 -212.26104 -0.051702249 -2.7435623 0.57852137 2.0099342 -212.26104 0 496700 -212.26106 -212.26106 0.60689847 0.31263959 0.11481688 1.3932389 -212.26106 0 496800 -212.26106 -212.26106 0.00032380249 0.020176034 -0.015735905 -0.0034687209 -212.26106 0 496900 -212.26106 -212.26106 0.0068891272 0.030594646 -0.015072654 0.00514539 -212.26106 0 497000 -212.26106 -212.26106 0.00045071907 0.00044126886 0.0002345324 0.00067635595 -212.26106 0 497001 -212.26106 -212.26106 -1.356797e-05 0.00010241637 -0.00011237616 -3.0744119e-05 -212.26106 0 Loop time of 15.0831 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.260588558 -212.261063154 -212.261063154 Force two-norm initial, final = 0.259926 5.20224e-07 Force max component initial, final = 0.234718 3.52158e-07 Final line search alpha, max atom move = 1 3.52158e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.065 | 14.065 | 14.065 | 0.0 | 93.25 Neigh | 0.32314 | 0.32314 | 0.32314 | 0.0 | 2.14 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 1.09 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.01 Other | | 0.5281 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497001 -212.2063 -212.2063 21.323314 -81.329412 20.323257 124.9761 -212.2063 0 497100 -212.20768 -212.20768 -0.76641064 -1.4466716 -0.60375195 -0.2488084 -212.20768 0 497200 -212.20769 -212.20769 -1.1539897 -0.39005546 -1.4349512 -1.6369623 -212.20769 0 497300 -212.20769 -212.20769 0.36926292 0.37143045 0.41953788 0.31682043 -212.20769 0 497400 -212.2077 -212.2077 0.14992138 0.42167724 0.20146156 -0.17337465 -212.2077 0 497500 -212.2077 -212.2077 0.0025420101 -0.0023957999 -0.00050381706 0.010525647 -212.2077 0 497600 -212.2077 -212.2077 -2.9167483e-05 -0.00015701537 6.173642e-05 7.7765006e-06 -212.2077 0 497700 -212.2077 -212.2077 -3.1843541e-05 -2.3512952e-05 -2.7129896e-05 -4.4887774e-05 -212.2077 0 497800 -212.2077 -212.2077 2.3291672e-08 -6.5074387e-08 3.4498986e-08 1.0045042e-07 -212.2077 0 497900 -212.2077 -212.2077 1.0722721e-08 3.1321564e-08 -7.3750684e-10 1.5841064e-09 -212.2077 0 498000 -212.2077 -212.2077 -3.0990777e-09 -9.6674628e-09 6.3401512e-09 -5.9699214e-09 -212.2077 0 498040 -212.2077 -212.2077 -1.2616517e-09 -1.0264507e-09 1.1891851e-09 -3.9476896e-09 -212.2077 0 Loop time of 32.4159 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 = -212.206295532 -212.207696522 -212.207696522 Force two-norm initial, final = 0.479466 1.41595e-11 Force max component initial, final = 0.3916 1.23674e-11 Final line search alpha, max atom move = 1 1.23674e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.768 | 29.768 | 29.768 | 0.0 | 91.83 Neigh | 0.63024 | 0.63024 | 0.63024 | 0.0 | 1.94 Comm | 0.51278 | 0.51278 | 0.51278 | 0.0 | 1.58 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0030315 | 0.0030315 | 0.0030315 | 0.0 | 0.01 Other | | 1.501 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 498040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498040 -212.15281 -212.15281 23.068801 -80.995023 20.723832 129.4776 -212.15281 0 498100 -212.15417 -212.15417 2.0323913 1.4773396 3.0339624 1.5858718 -212.15417 0 498200 -212.15422 -212.15422 -0.20811314 -0.034098234 -0.15484914 -0.43539203 -212.15422 0 498300 -212.15422 -212.15422 -0.14860594 -0.42833256 -0.096101097 0.078615829 -212.15422 0 498400 -212.15422 -212.15422 0.0023169238 0.0066608826 0.020596101 -0.020306212 -212.15422 0 498500 -212.15422 -212.15422 -0.021808146 -0.037521547 -0.023919837 -0.0039830534 -212.15422 0 498600 -212.15422 -212.15422 -0.0018687134 0.092145838 -0.0022200106 -0.095531967 -212.15422 0 498700 -212.15422 -212.15422 0.039371254 0.024886938 0.028788708 0.064438117 -212.15422 0 498800 -212.15422 -212.15422 -7.7229931e-05 -2.3800324e-05 0.00053971513 -0.0007476046 -212.15422 0 498900 -212.15422 -212.15422 -2.1230394e-07 8.2741367e-06 3.7732376e-06 -1.2684286e-05 -212.15422 0 499000 -212.15422 -212.15422 -5.5822192e-07 8.0624237e-07 -8.0302507e-07 -1.677883e-06 -212.15422 0 499064 -212.15422 -212.15422 1.0784082e-08 7.5276322e-09 4.426197e-09 2.0398416e-08 -212.15422 0 Loop time of 32.0792 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 = -212.152808272 -212.154218783 -212.154218783 Force two-norm initial, final = 0.490865 8.7946e-11 Force max component initial, final = 0.405768 6.39155e-11 Final line search alpha, max atom move = 1 6.39155e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.522 | 29.522 | 29.522 | 0.0 | 92.03 Neigh | 0.64587 | 0.64587 | 0.64587 | 0.0 | 2.01 Comm | 0.58739 | 0.58739 | 0.58739 | 0.0 | 1.83 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.023132 | 0.023132 | 0.023132 | 0.0 | 0.07 Other | | 1.3 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 499064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499064 -212.10277 -212.10277 19.014822 -80.609187 17.370258 120.28339 -212.10277 0 499100 -212.1039 -212.1039 4.3106807 5.2043887 7.6595187 0.068134872 -212.1039 0 499200 -212.10398 -212.10398 0.87539197 0.99272588 -1.0112458 2.6446959 -212.10398 0 499300 -212.10399 -212.10399 0.010417427 -0.097304002 -0.4241634 0.55271968 -212.10399 0 499400 -212.10399 -212.10399 0.19475951 -0.16695335 0.91788251 -0.16665061 -212.10399 0 499500 -212.10399 -212.10399 0.048234103 0.11695329 0.31820524 -0.29045622 -212.10399 0 499600 -212.10399 -212.10399 0.04470003 0.041969978 0.064338725 0.027791388 -212.10399 0 499700 -212.10399 -212.10399 -0.0131205 -0.0036238795 0.032771461 -0.06850908 -212.10399 0 499800 -212.10399 -212.10399 -0.00063137903 -0.00062097967 -0.00054428482 -0.00072887259 -212.10399 0 499900 -212.10399 -212.10399 -6.726633e-06 1.1774215e-05 -3.1563527e-05 -3.9058688e-07 -212.10399 0 499906 -212.10399 -212.10399 -3.1093094e-07 -2.1686949e-06 1.8801912e-06 -6.4428918e-07 -212.10399 0 Loop time of 26.6247 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.102772533 -212.10399093 -212.10399093 Force two-norm initial, final = 0.464398 1.33555e-08 Force max component initial, final = 0.377017 6.80058e-09 Final line search alpha, max atom move = 1 6.80058e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.356 | 24.356 | 24.356 | 0.0 | 91.48 Neigh | 0.6299 | 0.6299 | 0.6299 | 0.0 | 2.37 Comm | 0.47543 | 0.47543 | 0.47543 | 0.0 | 1.79 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 0.01 Other | | 1.16 | | | 4.36 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: 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 = 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 : 499906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499906 -212.05899 -212.05899 18.994288 -66.618374 16.060541 107.5407 -212.05899 0 500000 -212.05993 -212.05993 1.3463324 1.4687632 1.3371052 1.2331288 -212.05993 0 500100 -212.05995 -212.05995 0.027098761 0.030977899 0.11643684 -0.066118457 -212.05995 0 500200 -212.05995 -212.05995 -0.28399582 -0.29734717 -0.21500525 -0.33963504 -212.05995 0 500300 -212.05995 -212.05995 -0.003973482 -0.071573121 0.0053615009 0.054291174 -212.05995 0 500400 -212.05995 -212.05995 0.039161065 0.06648749 0.034756116 0.016239589 -212.05995 0 500500 -212.05995 -212.05995 -0.019381488 0.006849925 -0.0018960359 -0.063098352 -212.05995 0 500600 -212.05995 -212.05995 0.0014397494 0.0053931887 0.0041514741 -0.0052254147 -212.05995 0 500700 -212.05995 -212.05995 0.0030046586 0.002662459 0.0031215426 0.0032299742 -212.05995 0 500800 -212.05995 -212.05995 0.0066272063 0.0046150133 0.0087154353 0.0065511702 -212.05995 0 500900 -212.05995 -212.05995 0.0019835558 0.0058319148 0.0010190033 -0.00090025079 -212.05995 0 501000 -212.05995 -212.05995 0.0034583077 0.0049959775 0.002966242 0.0024127036 -212.05995 0 501100 -212.05995 -212.05995 2.0174269e-07 -9.2260425e-07 -1.4901763e-06 3.0180087e-06 -212.05995 0 501200 -212.05995 -212.05995 -1.4185012e-09 1.1194853e-08 -2.5708853e-08 1.0258496e-08 -212.05995 0 501226 -212.05995 -212.05995 7.4279954e-09 -8.2360127e-08 1.1666854e-08 9.2977259e-08 -212.05995 0 Loop time of 40.9654 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.058987488 -212.059950429 -212.059950429 Force two-norm initial, final = 0.406266 3.96627e-10 Force max component initial, final = 0.337127 2.91436e-10 Final line search alpha, max atom move = 1 2.91436e-10 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.996 | 37.996 | 37.996 | 0.0 | 92.75 Neigh | 0.62322 | 0.62322 | 0.62322 | 0.0 | 1.52 Comm | 0.53051 | 0.53051 | 0.53051 | 0.0 | 1.30 Output | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.00 Modify | 0.0033863 | 0.0033863 | 0.0033863 | 0.0 | 0.01 Other | | 1.812 | | | 4.42 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: 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 = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501226 -212.02359 -212.02359 15.225806 -53.141792 13.438375 85.380836 -212.02359 0 501300 -212.02421 -212.02421 -0.10756068 1.0943243 -0.8845863 -0.53241999 -212.02421 0 501400 -212.02421 -212.02421 0.2266064 -0.062084545 -0.27178015 1.0136839 -212.02421 0 501500 -212.02422 -212.02422 -0.040183318 -0.16822812 0.29891572 -0.25123755 -212.02422 0 501600 -212.02422 -212.02422 -0.029711429 -0.15187186 0.028208891 0.034528682 -212.02422 0 501700 -212.02422 -212.02422 -0.088694967 -0.10823504 -0.047259557 -0.1105903 -212.02422 0 501800 -212.02422 -212.02422 -0.00031820366 -0.00039906158 -0.00016984386 -0.00038570553 -212.02422 0 501900 -212.02422 -212.02422 -8.779757e-06 -1.1305361e-05 -2.4369535e-05 9.335625e-06 -212.02422 0 502000 -212.02422 -212.02422 -1.2983685e-05 -1.8908015e-05 -1.1769656e-05 -8.273385e-06 -212.02422 0 502100 -212.02422 -212.02422 -1.8721789e-09 -8.9650021e-09 -8.2910944e-09 1.163956e-08 -212.02422 0 502200 -212.02422 -212.02422 -1.6169626e-09 -1.1423652e-08 -2.889851e-09 9.4626152e-09 -212.02422 0 502270 -212.02422 -212.02422 -2.5464693e-10 -2.538931e-10 -4.8129901e-10 -2.8748682e-11 -212.02422 0 Loop time of 32.0254 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 = -212.023587889 -212.02421706 -212.02421706 Force two-norm initial, final = 0.32346 2.0404e-12 Force max component initial, final = 0.2677 1.50911e-12 Final line search alpha, max atom move = 1 1.50911e-12 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.751 | 29.751 | 29.751 | 0.0 | 92.90 Neigh | 0.37663 | 0.37663 | 0.37663 | 0.0 | 1.18 Comm | 0.43023 | 0.43023 | 0.43023 | 0.0 | 1.34 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0026414 | 0.0026414 | 0.0026414 | 0.0 | 0.01 Other | | 1.464 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 502270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502270 -211.99791 -211.99791 10.832243 -38.630438 9.5374995 61.589668 -211.99791 0 502300 -211.99821 -211.99821 -3.5870741 -12.445782 -0.91177446 2.5963335 -211.99821 0 502400 -211.99823 -211.99823 1.1709201 2.537376 1.048502 -0.073117575 -211.99823 0 502500 -211.99823 -211.99823 0.12645126 0.41560669 -0.12070025 0.084447353 -211.99823 0 502600 -211.99824 -211.99824 0.076109131 0.085090159 0.040041918 0.10319532 -211.99824 0 502700 -211.99824 -211.99824 -0.0010008854 0.0009206364 -0.00055685219 -0.0033664403 -211.99824 0 502800 -211.99824 -211.99824 -0.00037913836 -0.0010770733 0.0011386748 -0.0011990166 -211.99824 0 502900 -211.99824 -211.99824 -0.00049889746 -9.8357692e-05 -0.00015666948 -0.0012416652 -211.99824 0 502907 -211.99824 -211.99824 0.00064293787 0.0012162493 -0.0010650009 0.0017775652 -211.99824 0 Loop time of 19.7876 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 = -211.997908385 -211.998235024 -211.998235024 Force two-norm initial, final = 0.233847 8.51911e-06 Force max component initial, final = 0.193131 5.57368e-06 Final line search alpha, max atom move = 1 5.57368e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.098 | 18.098 | 18.098 | 0.0 | 91.46 Neigh | 0.41728 | 0.41728 | 0.41728 | 0.0 | 2.11 Comm | 0.38734 | 0.38734 | 0.38734 | 0.0 | 1.96 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.01 Other | | 0.8835 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 502907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502907 -211.98293 -211.98293 7.1234938 -21.962635 4.9445171 38.3886 -211.98293 0 503000 -211.98304 -211.98304 -0.13179148 -0.64361907 0.091417663 0.15682697 -211.98304 0 503100 -211.98304 -211.98304 0.013287893 -0.24908381 0.15582685 0.13312064 -211.98304 0 503200 -211.98304 -211.98304 -0.16587317 -0.22993631 -0.37454574 0.10686253 -211.98304 0 503300 -211.98304 -211.98304 0.086706297 0.008614711 0.24940943 0.002094752 -211.98304 0 503400 -211.98304 -211.98304 -0.0096847383 -0.013716897 -0.0060606415 -0.0092766762 -211.98304 0 503500 -211.98304 -211.98304 -0.001762705 -0.0014060764 -0.0011949651 -0.0026870734 -211.98304 0 503600 -211.98304 -211.98304 -0.00033482666 8.0680608e-05 -0.00041060317 -0.00067455742 -211.98304 0 503673 -211.98304 -211.98304 -9.4808354e-07 1.2099858e-05 -1.3337904e-05 -1.6062047e-06 -211.98304 0 Loop time of 23.5576 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.982925728 -211.983044086 -211.983044086 Force two-norm initial, final = 0.14188 2.96527e-07 Force max component initial, final = 0.120388 6.78676e-08 Final line search alpha, max atom move = 0.5 3.39338e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.092 | 22.092 | 22.092 | 0.0 | 93.78 Neigh | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.55 Comm | 0.33113 | 0.33113 | 0.33113 | 0.0 | 1.41 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.042825 | 0.042825 | 0.042825 | 0.0 | 0.18 Other | | 0.9608 | | | 4.08 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: 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 : 503673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503673 -211.97918 -211.97918 2.0243923 -7.1859551 2.0489509 11.210181 -211.97918 0 503700 -211.97919 -211.97919 -0.24807891 -0.30560896 -0.3985375 -0.040090259 -211.97919 0 503800 -211.97919 -211.97919 0.25645568 -0.043981236 0.25766737 0.55568091 -211.97919 0 503900 -211.97919 -211.97919 -0.012963147 0.059999159 -0.0106553 -0.088233299 -211.97919 0 504000 -211.97919 -211.97919 0.077717922 -0.006319759 0.13955152 0.099922008 -211.97919 0 504100 -211.97919 -211.97919 -0.026401278 0.017582148 -0.048322652 -0.048463329 -211.97919 0 504200 -211.97919 -211.97919 0.00043659406 0.0021831965 0.00069262151 -0.0015660358 -211.97919 0 504300 -211.97919 -211.97919 0.00012604772 0.00023520717 5.0401975e-05 9.2534014e-05 -211.97919 0 504349 -211.97919 -211.97919 1.666747e-06 4.3335773e-06 5.4863871e-07 1.1802513e-07 -211.97919 0 Loop time of 20.7001 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.979178549 -211.979193203 -211.979193203 Force two-norm initial, final = 0.0430994 2.11414e-08 Force max component initial, final = 0.0351574 1.35915e-08 Final line search alpha, max atom move = 1 1.35915e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 94.00 Neigh | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.61 Comm | 0.27343 | 0.27343 | 0.27343 | 0.0 | 1.32 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.01 Other | | 0.841 | | | 4.06 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: 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 : 504349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504349 -211.98681 -211.98681 -2.7273756 10.322645 -0.42087198 -18.0839 -211.98681 0 504400 -211.98684 -211.98684 0.15877337 0.17171362 0.19373411 0.11087239 -211.98684 0 504500 -211.98684 -211.98684 0.0022394132 -0.037476102 0.12347912 -0.079284775 -211.98684 0 504600 -211.98684 -211.98684 0.053275573 0.021927721 0.053795357 0.08410364 -211.98684 0 504700 -211.98684 -211.98684 -6.7461463e-05 0.0089314441 0.0020073948 -0.011141223 -211.98684 0 504800 -211.98684 -211.98684 -2.0153536e-05 0.00056499596 -0.00049385072 -0.00013160584 -211.98684 0 504900 -211.98684 -211.98684 2.149043e-07 -5.9069547e-07 2.5838391e-07 9.7702446e-07 -211.98684 0 505000 -211.98684 -211.98684 -1.0409946e-08 3.5574726e-07 -2.5244598e-07 -1.3453111e-07 -211.98684 0 505100 -211.98684 -211.98684 9.3919544e-09 5.6674181e-09 3.2589278e-09 1.9249517e-08 -211.98684 0 505200 -211.98684 -211.98684 6.1163503e-10 1.8686647e-10 8.094421e-10 8.385965e-10 -211.98684 0 505279 -211.98684 -211.98684 1.6764926e-10 6.7695873e-10 -5.5891019e-10 3.8489923e-10 -211.98684 0 Loop time of 28.505 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 = -211.986806307 -211.986836481 -211.986836481 Force two-norm initial, final = 0.0665864 4.5256e-12 Force max component initial, final = 0.0567157 2.123e-12 Final line search alpha, max atom move = 1 2.123e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.719 | 26.719 | 26.719 | 0.0 | 93.74 Neigh | 0.14489 | 0.14489 | 0.14489 | 0.0 | 0.51 Comm | 0.3068 | 0.3068 | 0.3068 | 0.0 | 1.08 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.018979 | 0.018979 | 0.018979 | 0.0 | 0.07 Other | | 1.315 | | | 4.61 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: 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 = 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 : 505279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505279 -212.00551 -212.00551 -7.6576072 26.650651 -5.4784318 -44.145041 -212.00551 0 505300 -212.00565 -212.00565 -1.307035 -1.5347677 -0.77504619 -1.6112911 -212.00565 0 505400 -212.00567 -212.00567 0.11320274 -0.41849356 0.014728073 0.74337371 -212.00567 0 505500 -212.00567 -212.00567 0.54664502 0.29773856 0.65496852 0.68722797 -212.00567 0 505600 -212.00567 -212.00567 -0.31479511 -0.060125873 -0.50368899 -0.38057046 -212.00567 0 505700 -212.00567 -212.00567 0.026568433 -0.039475269 0.064481343 0.054699226 -212.00567 0 505800 -212.00567 -212.00567 0.00037063451 -0.0058365803 0.010694359 -0.0037458751 -212.00567 0 505900 -212.00567 -212.00567 -0.0023579663 -0.0037935893 -0.0011090802 -0.0021712294 -212.00567 0 506000 -212.00567 -212.00567 2.1279233e-06 -0.0018968206 0.00074810154 0.0011551028 -212.00567 0 506100 -212.00567 -212.00567 -2.6816433e-08 7.1535489e-08 -1.1414339e-07 -3.7841403e-08 -212.00567 0 506200 -212.00567 -212.00567 -6.8731189e-09 -1.0761109e-08 1.5259225e-08 -2.5117473e-08 -212.00567 0 506300 -212.00567 -212.00567 -4.4753011e-10 -3.5538066e-10 -5.435858e-10 -4.4362387e-10 -212.00567 0 Loop time of 31.439 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 = -212.005508524 -212.005673802 -212.005673802 Force two-norm initial, final = 0.165413 3.76565e-12 Force max component initial, final = 0.138447 1.70475e-12 Final line search alpha, max atom move = 1 1.70475e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.31 | 29.31 | 29.31 | 0.0 | 93.23 Neigh | 0.48187 | 0.48187 | 0.48187 | 0.0 | 1.53 Comm | 0.48705 | 0.48705 | 0.48705 | 0.0 | 1.55 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.02322 | 0.02322 | 0.02322 | 0.0 | 0.07 Other | | 1.136 | | | 3.61 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: 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 = 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 : 506300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506300 -212.03456 -212.03456 -14.099343 39.910092 -10.73692 -71.4712 -212.03456 0 506400 -212.03496 -212.03496 1.0878024 0.98498361 1.4527008 0.82572288 -212.03496 0 506500 -212.03496 -212.03496 0.53733803 0.76815472 1.074077 -0.23021765 -212.03496 0 506600 -212.03496 -212.03496 0.27942742 -0.10019323 0.60964107 0.32883442 -212.03496 0 506700 -212.03497 -212.03497 -0.11667548 -0.13871982 -0.22724928 0.015942651 -212.03497 0 506800 -212.03497 -212.03497 -0.082880661 -0.094971417 -0.12104609 -0.032624474 -212.03497 0 506900 -212.03497 -212.03497 -0.099651214 -0.082818977 -0.13053883 -0.08559583 -212.03497 0 507000 -212.03497 -212.03497 -0.041382362 -0.02974746 -0.0294627 -0.064936925 -212.03497 0 507100 -212.03497 -212.03497 -0.0019329863 0.0066882684 -0.010483239 -0.0020039878 -212.03497 0 507200 -212.03497 -212.03497 -4.5780689e-05 -0.00081114937 0.00070584503 -3.2037731e-05 -212.03497 0 507300 -212.03497 -212.03497 -8.3820869e-06 -5.9079065e-06 -1.2690471e-05 -6.5478833e-06 -212.03497 0 507373 -212.03497 -212.03497 9.2193129e-08 -1.8330841e-07 -1.0591355e-08 4.7047915e-07 -212.03497 0 Loop time of 33.0538 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.034555072 -212.034966135 -212.034966135 Force two-norm initial, final = 0.263063 1.69025e-09 Force max component initial, final = 0.224133 1.47552e-09 Final line search alpha, max atom move = 1 1.47552e-09 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.758 | 30.758 | 30.758 | 0.0 | 93.06 Neigh | 0.40021 | 0.40021 | 0.40021 | 0.0 | 1.21 Comm | 0.38501 | 0.38501 | 0.38501 | 0.0 | 1.16 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.0030942 | 0.0030942 | 0.0030942 | 0.0 | 0.01 Other | | 1.507 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 507373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507373 -212.07284 -212.07284 -15.684102 57.953329 -13.071808 -91.933828 -212.07284 0 507400 -212.07347 -212.07347 -9.0963638 -9.7615636 -5.4270256 -12.100502 -212.07347 0 507500 -212.07354 -212.07354 -0.24817261 0.045099144 1.0910828 -1.8806998 -212.07354 0 507600 -212.07354 -212.07354 -0.48478396 -0.50963536 -0.71119169 -0.23352483 -212.07354 0 507700 -212.07354 -212.07354 0.40060355 0.18251667 0.35260713 0.66668687 -212.07354 0 507800 -212.07354 -212.07354 -0.10266585 -0.082866964 -0.10587461 -0.11925597 -212.07354 0 507900 -212.07354 -212.07354 -0.031257646 -0.035704508 0.025387132 -0.083455561 -212.07354 0 508000 -212.07354 -212.07354 0.026308102 0.018532112 -0.013706419 0.074098613 -212.07354 0 508100 -212.07354 -212.07354 -0.01877149 0.0085464188 -0.0337493 -0.031111589 -212.07354 0 508200 -212.07354 -212.07354 3.6987434e-05 -5.3098836e-05 3.4482397e-05 0.00012957874 -212.07354 0 508300 -212.07354 -212.07354 7.8361599e-06 9.9716787e-06 7.5850216e-06 5.9517794e-06 -212.07354 0 508400 -212.07354 -212.07354 5.0304295e-09 6.9767211e-08 -1.6720681e-08 -3.7955242e-08 -212.07354 0 508500 -212.07354 -212.07354 -1.1441437e-08 -9.7936066e-08 4.0665189e-08 2.2946566e-08 -212.07354 0 508600 -212.07354 -212.07354 6.9085625e-09 1.5783752e-09 6.8505368e-09 1.2296775e-08 -212.07354 0 508700 -212.07354 -212.07354 3.1994088e-09 1.6273652e-09 -2.613699e-09 1.058456e-08 -212.07354 0 508790 -212.07354 -212.07354 7.2179223e-11 -1.2617195e-10 -4.9295211e-10 8.3566173e-10 -212.07354 0 Loop time of 43.9196 on 1 procs for 1417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.072840316 -212.073543983 -212.073543983 Force two-norm initial, final = 0.348561 3.22707e-12 Force max component initial, final = 0.288274 2.62064e-12 Final line search alpha, max atom move = 1 2.62064e-12 Iterations, force evaluations = 1417 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.604 | 40.604 | 40.604 | 0.0 | 92.45 Neigh | 0.74047 | 0.74047 | 0.74047 | 0.0 | 1.69 Comm | 0.61979 | 0.61979 | 0.61979 | 0.0 | 1.41 Output | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.00 Modify | 0.02444 | 0.02444 | 0.02444 | 0.0 | 0.06 Other | | 1.931 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 508790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508790 -212.11873 -212.11873 -18.827946 67.167306 -15.915897 -107.73525 -212.11873 0 508800 -212.11947 -212.11947 -47.014887 -23.94639 -45.98674 -71.11153 -212.11947 0 508900 -212.11974 -212.11974 -2.7080327 -12.787113 0.17185475 4.4911598 -212.11974 0 509000 -212.11975 -212.11975 0.021531396 -0.032759115 0.0023358463 0.095017458 -212.11975 0 509100 -212.11975 -212.11975 0.016601729 0.011568285 0.027174958 0.011061942 -212.11975 0 509200 -212.11975 -212.11975 -0.0015163872 -0.003584819 -0.0031582445 0.002193902 -212.11975 0 509300 -212.11975 -212.11975 -0.00077130543 0.00052658704 0.0010468769 -0.0038873802 -212.11975 0 509400 -212.11975 -212.11975 -5.4911757e-07 2.7464743e-05 -1.3898299e-05 -1.5213796e-05 -212.11975 0 509500 -212.11975 -212.11975 -5.6275548e-08 -7.031847e-08 -4.1326395e-08 -5.7181779e-08 -212.11975 0 509600 -212.11975 -212.11975 4.1327117e-09 -1.6731917e-08 2.4323178e-08 4.8068741e-09 -212.11975 0 509700 -212.11975 -212.11975 -4.3301035e-09 9.7210607e-10 -6.075703e-09 -7.8867135e-09 -212.11975 0 509800 -212.11975 -212.11975 -1.2963354e-10 9.5630321e-11 1.3056118e-09 -1.7901428e-09 -212.11975 0 509813 -212.11975 -212.11975 1.7723498e-09 1.5618579e-09 2.3224381e-10 3.5229477e-09 -212.11975 0 Loop time of 31.8153 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.118732144 -212.11974605 -212.11974605 Force two-norm initial, final = 0.407621 1.24906e-11 Force max component initial, final = 0.337776 1.10468e-11 Final line search alpha, max atom move = 1 1.10468e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.304 | 29.304 | 29.304 | 0.0 | 92.11 Neigh | 0.5786 | 0.5786 | 0.5786 | 0.0 | 1.82 Comm | 0.5718 | 0.5718 | 0.5718 | 0.0 | 1.80 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.019247 | 0.019247 | 0.019247 | 0.0 | 0.06 Other | | 1.341 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 509813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509813 -212.1699 -212.1699 -18.501567 76.457273 -17.10387 -114.85811 -212.1699 0 509900 -212.17112 -212.17112 -2.556422 -0.35999358 -3.7629077 -3.5463647 -212.17112 0 510000 -212.17113 -212.17113 -0.42006992 -0.19972446 -0.90164915 -0.15883615 -212.17113 0 510100 -212.17114 -212.17114 -0.73183012 -0.020243518 -1.7674517 -0.40779519 -212.17114 0 510200 -212.17115 -212.17115 -0.027692274 -0.02466469 -0.036593444 -0.021818689 -212.17115 0 510300 -212.17115 -212.17115 0.00067659393 0.00059657569 0.0019474406 -0.00051423446 -212.17115 0 510400 -212.17115 -212.17115 0.00082745965 0.0010993079 0.00074862914 0.00063444196 -212.17115 0 510500 -212.17115 -212.17115 1.2542467e-06 2.2236724e-06 4.9385517e-07 1.0452125e-06 -212.17115 0 510600 -212.17115 -212.17115 -4.4274112e-10 -5.1014092e-09 -1.3209078e-08 1.6982264e-08 -212.17115 0 510646 -212.17115 -212.17115 -2.8482134e-09 -1.4160325e-09 -2.5781924e-09 -4.5504152e-09 -212.17115 0 Loop time of 26.1622 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.169902063 -212.17114557 -212.17114557 Force two-norm initial, final = 0.443137 2.76611e-11 Force max component initial, final = 0.360051 1.42667e-11 Final line search alpha, max atom move = 1 1.42667e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.305 | 24.305 | 24.305 | 0.0 | 92.90 Neigh | 0.36167 | 0.36167 | 0.36167 | 0.0 | 1.38 Comm | 0.43175 | 0.43175 | 0.43175 | 0.0 | 1.65 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.042995 | 0.042995 | 0.042995 | 0.0 | 0.16 Other | | 1.021 | | | 3.90 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: 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 = 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 : 510646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510646 -212.22344 -212.22344 -23.556943 76.479927 -20.434048 -126.71671 -212.22344 0 510700 -212.22479 -212.22479 6.0810264 10.256044 6.3670415 1.6199937 -212.22479 0 510800 -212.22483 -212.22483 0.1844864 -0.055833737 1.1548141 -0.54552121 -212.22483 0 510900 -212.22483 -212.22483 0.27033456 0.0092997687 0.16583225 0.63587165 -212.22483 0 511000 -212.22483 -212.22483 -0.11887736 0.11315842 -0.24824376 -0.22154674 -212.22483 0 511100 -212.22483 -212.22483 0.02372178 0.08014344 0.0012098019 -0.010187903 -212.22483 0 511116 -212.22483 -212.22483 -0.0046877906 0.00087983652 -0.0043151998 -0.010628009 -212.22483 0 Loop time of 15.4107 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 = -212.223439753 -212.224834318 -212.224834318 Force two-norm initial, final = 0.475709 3.77781e-05 Force max component initial, final = 0.397164 3.33167e-05 Final line search alpha, max atom move = 1 3.33167e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.544 | 13.544 | 13.544 | 0.0 | 87.89 Neigh | 0.87606 | 0.87606 | 0.87606 | 0.0 | 5.68 Comm | 0.31804 | 0.31804 | 0.31804 | 0.0 | 2.06 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 0.6709 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 511116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511116 -212.27588 -212.27588 -23.25896 74.154765 -19.946761 -123.98489 -212.27588 0 511200 -212.27721 -212.27721 -0.91858044 -1.4338294 -1.082185 -0.23972693 -212.27721 0 511300 -212.27723 -212.27723 0.66318831 1.0205567 1.668726 -0.69971776 -212.27723 0 511400 -212.27723 -212.27723 0.085681584 0.29675877 -0.088132706 0.048418688 -212.27723 0 511500 -212.27723 -212.27723 0.012135045 0.015023477 0.0063781528 0.015003506 -212.27723 0 511600 -212.27723 -212.27723 0.00033979154 -0.00083233728 0.0017562338 9.5478123e-05 -212.27723 0 511700 -212.27723 -212.27723 3.0589294e-08 -3.029817e-08 1.640289e-07 -4.196285e-08 -212.27723 0 511800 -212.27723 -212.27723 7.3367038e-09 2.3488949e-08 2.9904138e-09 -4.4692516e-09 -212.27723 0 511900 -212.27723 -212.27723 -3.7582899e-10 -2.5822969e-09 3.8206816e-09 -2.3658717e-09 -212.27723 0 511918 -212.27723 -212.27723 -1.5127561e-08 -1.7202855e-08 -2.0048754e-08 -8.1310739e-09 -212.27723 0 Loop time of 25.1628 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 = -212.27587975 -212.277229874 -212.277229874 Force two-norm initial, final = 0.464258 8.66909e-11 Force max component initial, final = 0.388536 6.28261e-11 Final line search alpha, max atom move = 1 6.28261e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.011 | 23.011 | 23.011 | 0.0 | 91.45 Neigh | 0.67577 | 0.67577 | 0.67577 | 0.0 | 2.69 Comm | 0.42852 | 0.42852 | 0.42852 | 0.0 | 1.70 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0022569 | 0.0022569 | 0.0022569 | 0.0 | 0.01 Other | | 1.045 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 511918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511918 -212.32315 -212.32315 -19.347196 67.821198 -16.498935 -109.36385 -212.32315 0 512000 -212.3242 -212.3242 0.13019795 0.036922838 2.1342745 -1.7806035 -212.3242 0 512100 -212.32424 -212.32424 0.41815823 -0.11805025 0.5964918 0.77603313 -212.32424 0 512200 -212.32424 -212.32424 -0.27269729 -0.38179515 -0.23608786 -0.20020885 -212.32424 0 512300 -212.32425 -212.32425 0.039915392 0.044566779 0.036364393 0.038815003 -212.32425 0 512400 -212.32425 -212.32425 -0.015239241 0.022277682 -0.022145963 -0.045849441 -212.32425 0 512500 -212.32425 -212.32425 -4.3913985e-05 0.00038061863 -0.0021772977 0.0016649371 -212.32425 0 512600 -212.32425 -212.32425 0.00048252514 0.00087190646 3.5752187e-05 0.00053991678 -212.32425 0 512700 -212.32425 -212.32425 -3.7053103e-07 2.1514324e-05 -1.2527983e-05 -1.0097935e-05 -212.32425 0 512800 -212.32425 -212.32425 -4.4768249e-07 -2.7860399e-07 2.7225827e-08 -1.0916693e-06 -212.32425 0 512900 -212.32425 -212.32425 2.2351615e-08 -1.7628647e-06 -6.6572537e-07 2.495645e-06 -212.32425 0 512996 -212.32425 -212.32425 3.1829133e-08 3.6965655e-08 3.2680195e-08 2.584155e-08 -212.32425 0 Loop time of 35.7285 on 1 procs for 1078 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.323148182 -212.324246402 -212.324246402 Force two-norm initial, final = 0.413031 2.00433e-10 Force max component initial, final = 0.342661 1.15769e-10 Final line search alpha, max atom move = 1 1.15769e-10 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.689 | 32.689 | 32.689 | 0.0 | 91.49 Neigh | 0.90516 | 0.90516 | 0.90516 | 0.0 | 2.53 Comm | 0.55676 | 0.55676 | 0.55676 | 0.0 | 1.56 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0032947 | 0.0032947 | 0.0032947 | 0.0 | 0.01 Other | | 1.574 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 512996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512996 -212.36093 -212.36093 -14.472401 55.90619 -13.122952 -86.200442 -212.36093 0 513000 -212.36129 -212.36129 43.777491 74.420487 -7.6209391 64.532925 -212.36129 0 513100 -212.36161 -212.36161 -1.7245929 -3.2271874 -1.6147785 -0.33181288 -212.36161 0 513200 -212.36163 -212.36163 -0.077476472 -0.16711988 -0.0032873836 -0.062022147 -212.36163 0 513300 -212.36163 -212.36163 -0.043826479 -0.080480198 -0.044138784 -0.0068604561 -212.36163 0 513400 -212.36163 -212.36163 -0.00379452 0.014343958 0.0023051096 -0.028032627 -212.36163 0 513500 -212.36163 -212.36163 0.0043816429 0.0039398067 0.0036061319 0.0055989901 -212.36163 0 513600 -212.36163 -212.36163 0.00011652033 9.4905521e-06 5.5224766e-05 0.00028484568 -212.36163 0 513623 -212.36163 -212.36163 -2.4231708e-05 -4.8017237e-05 -3.6597012e-05 1.1919126e-05 -212.36163 0 Loop time of 21.2107 on 1 procs for 627 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.360931887 -212.361629238 -212.361629238 Force two-norm initial, final = 0.329704 3.07003e-07 Force max component initial, final = 0.270045 1.50372e-07 Final line search alpha, max atom move = 1 1.50372e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.915 | 18.915 | 18.915 | 0.0 | 89.18 Neigh | 0.89111 | 0.89111 | 0.89111 | 0.0 | 4.20 Comm | 0.38929 | 0.38929 | 0.38929 | 0.0 | 1.84 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.01 Other | | 1.013 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 513623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513623 -212.38533 -212.38533 -9.6445528 39.936015 -8.996521 -59.873153 -212.38533 0 513700 -212.38564 -212.38564 -0.68553266 0.000254054 -0.38464312 -1.6722089 -212.38564 0 513800 -212.38565 -212.38565 -0.22505935 -0.13028031 0.25479006 -0.79968779 -212.38565 0 513900 -212.38565 -212.38565 0.099942261 0.1606396 0.24980477 -0.1106176 -212.38565 0 514000 -212.38565 -212.38565 0.18373386 0.33168659 0.19496512 0.024549878 -212.38565 0 514100 -212.38565 -212.38565 0.027037744 0.081491388 -0.046009916 0.04563176 -212.38565 0 514200 -212.38565 -212.38565 0.0040823701 -0.0017698051 -0.0018006289 0.015817544 -212.38565 0 514300 -212.38565 -212.38565 0.0036386672 -0.0017629251 0.0018678735 0.010811053 -212.38565 0 514400 -212.38565 -212.38565 -0.0001510698 -0.0013921917 0.00091620612 2.2776218e-05 -212.38565 0 514470 -212.38565 -212.38565 3.7204887e-07 3.6081898e-06 -1.836678e-06 -6.5536513e-07 -212.38565 0 Loop time of 28.11 on 1 procs for 847 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.385333278 -212.385648464 -212.385648464 Force two-norm initial, final = 0.230388 1.30359e-08 Force max component initial, final = 0.187549 1.12996e-08 Final line search alpha, max atom move = 1 1.12996e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.606 | 25.606 | 25.606 | 0.0 | 91.09 Neigh | 0.73808 | 0.73808 | 0.73808 | 0.0 | 2.63 Comm | 0.55646 | 0.55646 | 0.55646 | 0.0 | 1.98 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0025601 | 0.0025601 | 0.0025601 | 0.0 | 0.01 Other | | 1.206 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 514470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514470 -212.39358 -212.39358 -3.7126994 14.314083 -6.1287643 -19.323417 -212.39358 0 514500 -212.39362 -212.39362 0.57853137 0.51201729 0.9777681 0.24580872 -212.39362 0 514600 -212.39363 -212.39363 -0.19113026 -0.58259296 -0.39794919 0.40715136 -212.39363 0 514700 -212.39363 -212.39363 -0.37356183 -0.32645312 -0.4312939 -0.36293846 -212.39363 0 514800 -212.39363 -212.39363 -0.032638892 0.04023516 0.012498139 -0.15064998 -212.39363 0 514900 -212.39363 -212.39363 0.00038491244 0.011149324 -0.010846921 0.00085233471 -212.39363 0 515000 -212.39363 -212.39363 0.0075676456 0.0026082503 0.0094148701 0.010679816 -212.39363 0 515011 -212.39363 -212.39363 -0.0042319953 -0.0030784738 -0.0075869661 -0.002030546 -212.39363 0 Loop time of 17.6254 on 1 procs for 541 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.393584888 -212.393630228 -212.393630228 Force two-norm initial, final = 0.0791196 3.49608e-05 Force max component initial, final = 0.0605252 2.37642e-05 Final line search alpha, max atom move = 1 2.37642e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.555 | 16.555 | 16.555 | 0.0 | 93.93 Neigh | 0.12884 | 0.12884 | 0.12884 | 0.0 | 0.73 Comm | 0.17494 | 0.17494 | 0.17494 | 0.0 | 0.99 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.01 Other | | 0.7651 | | | 4.34 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: 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 : 515011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515011 -212.38448 -212.38448 4.7122315 -8.4390917 -0.33264497 22.908431 -212.38448 0 515100 -212.38453 -212.38453 -0.36089736 -0.1462315 0.78791575 -1.7243763 -212.38453 0 515200 -212.38453 -212.38453 0.26660524 0.91905546 -0.081135627 -0.038104122 -212.38453 0 515300 -212.38453 -212.38453 0.050026457 -0.086653779 0.23931805 -0.0025848945 -212.38453 0 515400 -212.38453 -212.38453 0.13236357 0.084221241 0.20849345 0.10437603 -212.38453 0 515500 -212.38453 -212.38453 0.0028640002 0.011476485 -0.012816821 0.0099323368 -212.38453 0 515600 -212.38453 -212.38453 -8.0073024e-05 -0.00013500386 -6.0939183e-05 -4.4276024e-05 -212.38453 0 515700 -212.38453 -212.38453 -2.1368896e-07 9.6930139e-07 1.2127101e-06 -2.8230784e-06 -212.38453 0 515800 -212.38453 -212.38453 -3.3906827e-08 -4.8788932e-08 -1.9595145e-08 -3.3336403e-08 -212.38453 0 515900 -212.38453 -212.38453 -8.4946991e-09 -3.9001543e-09 -1.9049895e-08 -2.5340477e-09 -212.38453 0 516000 -212.38453 -212.38453 1.100801e-10 9.4886267e-10 -1.9899484e-10 -4.1962753e-10 -212.38453 0 516079 -212.38453 -212.38453 -2.357121e-10 -5.1724279e-11 -5.9307559e-10 -6.2336431e-11 -212.38453 0 Loop time of 33.2652 on 1 procs for 1068 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 = -212.384475607 -212.384532982 -212.384532982 Force two-norm initial, final = 0.0782165 2.00009e-12 Force max component initial, final = 0.0717522 1.85763e-12 Final line search alpha, max atom move = 1 1.85763e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.282 | 31.282 | 31.282 | 0.0 | 94.04 Neigh | 0.061279 | 0.061279 | 0.061279 | 0.0 | 0.18 Comm | 0.46553 | 0.46553 | 0.46553 | 0.0 | 1.40 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0025468 | 0.0025468 | 0.0025468 | 0.0 | 0.01 Other | | 1.453 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 516079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516079 -212.35898 -212.35898 11.652339 -33.096737 3.7496088 64.304146 -212.35898 0 516100 -212.35927 -212.35927 -6.5022465 -18.192573 -10.50904 9.1948732 -212.35927 0 516200 -212.35932 -212.35932 -0.17080822 -0.45914738 -0.47648373 0.42320646 -212.35932 0 516300 -212.35932 -212.35932 0.12574093 0.21626752 -0.26522382 0.42617908 -212.35932 0 516400 -212.35932 -212.35932 -0.042357132 -0.20374295 -0.093504519 0.17017607 -212.35932 0 516500 -212.35932 -212.35932 -0.0021095501 -0.032112131 0.053492421 -0.02770894 -212.35932 0 516600 -212.35932 -212.35932 -0.0045776427 -0.008023683 -0.010082296 0.0043730512 -212.35932 0 516700 -212.35932 -212.35932 0.00018109596 0.00010947772 0.00027577139 0.00015803877 -212.35932 0 516800 -212.35932 -212.35932 5.3379643e-05 -3.8565418e-05 0.00019942364 -7.1928931e-07 -212.35932 0 516900 -212.35932 -212.35932 -9.7161881e-08 -2.0490525e-07 -4.2599745e-07 3.3941706e-07 -212.35932 0 516994 -212.35932 -212.35932 -5.7458123e-09 -1.0079876e-08 -2.2486144e-08 1.5328584e-08 -212.35932 0 Loop time of 28.2887 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.358979036 -212.359324227 -212.359324227 Force two-norm initial, final = 0.230507 1.31937e-10 Force max component initial, final = 0.201415 7.04335e-11 Final line search alpha, max atom move = 1 7.04335e-11 Iterations, force evaluations = 915 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.153 | 26.153 | 26.153 | 0.0 | 92.45 Neigh | 0.35848 | 0.35848 | 0.35848 | 0.0 | 1.27 Comm | 0.54757 | 0.54757 | 0.54757 | 0.0 | 1.94 Output | 0.016707 | 0.016707 | 0.016707 | 0.0 | 0.06 Modify | 0.0022063 | 0.0022063 | 0.0022063 | 0.0 | 0.01 Other | | 1.211 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 516994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516994 -212.31983 -212.31983 17.200936 -52.653341 8.4376765 95.818471 -212.31983 0 517000 -212.32032 -212.32032 2.288862 6.5059206 1.3586845 -0.998019 -212.32032 0 517100 -212.3206 -212.3206 0.048967078 -0.30386279 -0.0052095075 0.45597354 -212.3206 0 517200 -212.32061 -212.32061 0.04304457 0.40302085 -0.2975275 0.023640358 -212.32061 0 517300 -212.32061 -212.32061 -0.15198801 -0.13356562 0.092928921 -0.41532733 -212.32061 0 517400 -212.32061 -212.32061 -0.0053310255 -0.041026154 -0.0010744382 0.026107516 -212.32061 0 517500 -212.32061 -212.32061 -0.0099999923 0.011414981 -0.024334166 -0.017080793 -212.32061 0 517591 -212.32061 -212.32061 -0.00072921952 -0.00062199535 -0.00057168479 -0.00099397842 -212.32061 0 Loop time of 18.846 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 = -212.319828318 -212.320605884 -212.320605884 Force two-norm initial, final = 0.34919 4.67219e-06 Force max component initial, final = 0.300147 3.1131e-06 Final line search alpha, max atom move = 1 3.1131e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.455 | 17.455 | 17.455 | 0.0 | 92.62 Neigh | 0.29619 | 0.29619 | 0.29619 | 0.0 | 1.57 Comm | 0.30188 | 0.30188 | 0.30188 | 0.0 | 1.60 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 0.01 Other | | 0.7913 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 517591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517591 -212.27085 -212.27085 22.858607 -64.317947 13.423387 119.47038 -212.27085 0 517600 -212.27172 -212.27172 -41.086368 -62.17727 -2.4691265 -58.612709 -212.27172 0 517700 -212.27205 -212.27205 1.0004191 1.7219873 -0.15854893 1.4378189 -212.27205 0 517800 -212.27205 -212.27205 0.11777644 0.10858742 0.24270418 0.0020377072 -212.27205 0 517900 -212.27205 -212.27205 -0.036667625 -0.11464401 0.077587871 -0.072946738 -212.27205 0 518000 -212.27205 -212.27205 -0.029593776 0.057415229 -0.12242655 -0.023770011 -212.27205 0 518100 -212.27205 -212.27205 -0.00029255914 0.001922599 -0.001838107 -0.00096216941 -212.27205 0 518200 -212.27205 -212.27205 -2.2838191e-05 -1.6011336e-05 -3.7755636e-05 -1.47476e-05 -212.27205 0 518300 -212.27205 -212.27205 -1.8392307e-08 1.2119373e-06 -9.4006774e-07 -3.2704647e-07 -212.27205 0 518400 -212.27205 -212.27205 -6.5707035e-09 4.0138565e-08 -4.2754758e-09 -5.5575199e-08 -212.27205 0 518500 -212.27205 -212.27205 -2.4465212e-10 -7.305873e-10 -5.651179e-10 5.6174883e-10 -212.27205 0 518600 -212.27205 -212.27205 6.6787254e-10 1.1391736e-09 2.719375e-10 5.9250656e-10 -212.27205 0 518659 -212.27205 -212.27205 4.2547895e-10 5.6140146e-10 -2.9570472e-10 1.0107401e-09 -212.27205 0 Loop time of 33.1533 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 = -212.270851201 -212.272053914 -212.272053914 Force two-norm initial, final = 0.434424 3.80536e-12 Force max component initial, final = 0.374281 3.16594e-12 Final line search alpha, max atom move = 1 3.16594e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.793 | 30.793 | 30.793 | 0.0 | 92.88 Neigh | 0.47203 | 0.47203 | 0.47203 | 0.0 | 1.42 Comm | 0.51669 | 0.51669 | 0.51669 | 0.0 | 1.56 Output | 0.020881 | 0.020881 | 0.020881 | 0.0 | 0.06 Modify | 0.055612 | 0.055612 | 0.055612 | 0.0 | 0.17 Other | | 1.295 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 518659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518659 -212.21634 -212.21634 22.085766 -77.644179 15.378451 128.52302 -212.21634 0 518700 -212.2177 -212.2177 -5.5386067 -3.3678905 -3.1118574 -10.136072 -212.2177 0 518800 -212.2178 -212.2178 -1.1255455 -0.97334668 -1.4861734 -0.91711637 -212.2178 0 518900 -212.21781 -212.21781 0.035244381 0.24511636 -0.43167674 0.29229353 -212.21781 0 519000 -212.21781 -212.21781 -0.012521152 -0.14133897 0.17123093 -0.067455414 -212.21781 0 519100 -212.21781 -212.21781 -0.004567734 -0.0099184312 0.00085909348 -0.0046438644 -212.21781 0 519200 -212.21781 -212.21781 -2.347458e-05 -0.00039829283 0.00088462201 -0.00055675292 -212.21781 0 519300 -212.21781 -212.21781 -2.3403268e-06 -1.619535e-06 -2.9353963e-07 -5.1079058e-06 -212.21781 0 519305 -212.21781 -212.21781 3.1746651e-07 2.0273502e-06 -2.066087e-06 9.9113634e-07 -212.21781 0 Loop time of 20.4402 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.216341758 -212.217806797 -212.217806797 Force two-norm initial, final = 0.481124 2.11081e-08 Force max component initial, final = 0.402702 6.47389e-09 Final line search alpha, max atom move = 1 6.47389e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.8 | 18.8 | 18.8 | 0.0 | 91.98 Neigh | 0.4902 | 0.4902 | 0.4902 | 0.0 | 2.40 Comm | 0.31394 | 0.31394 | 0.31394 | 0.0 | 1.54 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.01 Other | | 0.8339 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 519305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519305 -212.16052 -212.16052 22.915959 -80.585079 17.166925 132.16603 -212.16052 0 519400 -212.16198 -212.16198 1.8429051 4.5686982 -0.13537001 1.0953871 -212.16198 0 519500 -212.16203 -212.16203 0.64385997 0.91796214 -1.1635154 2.1771331 -212.16203 0 519600 -212.16203 -212.16203 0.089519015 0.16629699 -0.32962057 0.43188063 -212.16203 0 519700 -212.16203 -212.16203 0.10914562 0.13730374 -0.14922197 0.3393551 -212.16203 0 519800 -212.16203 -212.16203 -0.23576055 -0.17068242 -0.27857712 -0.25802212 -212.16203 0 519900 -212.16203 -212.16203 0.071759284 0.068011722 -0.028497192 0.17576332 -212.16203 0 520000 -212.16203 -212.16203 0.024491152 0.027196022 0.069933072 -0.023655637 -212.16203 0 520100 -212.16203 -212.16203 0.0067571917 0.0071174945 0.0077375982 0.0054164824 -212.16203 0 520200 -212.16203 -212.16203 -2.1854391e-05 -4.9520281e-05 -0.00010587527 8.9832383e-05 -212.16203 0 520300 -212.16203 -212.16203 -1.7013122e-06 2.4969186e-06 6.0013276e-07 -8.2009878e-06 -212.16203 0 520363 -212.16203 -212.16203 -1.6413345e-06 -2.7662828e-06 -1.263218e-06 -8.9450263e-07 -212.16203 0 Loop time of 33.7875 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 = -212.160519438 -212.16203488 -212.16203488 Force two-norm initial, final = 0.496509 1.56207e-08 Force max component initial, final = 0.414183 8.67314e-09 Final line search alpha, max atom move = 1 8.67314e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.018 | 30.018 | 30.018 | 0.0 | 88.84 Neigh | 1.4889 | 1.4889 | 1.4889 | 0.0 | 4.41 Comm | 0.57141 | 0.57141 | 0.57141 | 0.0 | 1.69 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0028713 | 0.0028713 | 0.0028713 | 0.0 | 0.01 Other | | 1.705 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 170 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 : 520363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520363 -212.10699 -212.10699 23.661841 -79.286876 17.384332 132.88807 -212.10699 0 520400 -212.10831 -212.10831 20.145446 19.350124 24.792736 16.293476 -212.10831 0 520500 -212.10841 -212.10841 0.68794647 1.1994317 1.5846871 -0.72027939 -212.10841 0 520600 -212.10841 -212.10841 -0.24177827 -0.58808023 -0.23756 0.10030542 -212.10841 0 520700 -212.10841 -212.10841 -0.061919557 -0.0023152798 0.23492072 -0.41836411 -212.10841 0 520800 -212.10841 -212.10841 0.0077881561 0.028907788 -0.02848959 0.022946271 -212.10841 0 520900 -212.10841 -212.10841 0.0052090366 0.005130199 0.0060950268 0.0044018839 -212.10841 0 521000 -212.10841 -212.10841 0.00011987365 -0.00030827262 0.0005559617 0.00011193187 -212.10841 0 521100 -212.10841 -212.10841 -3.7448073e-05 -4.1125562e-05 -3.6246306e-05 -3.4972351e-05 -212.10841 0 521200 -212.10841 -212.10841 5.6660216e-10 2.4062221e-09 -7.3907498e-10 3.2659379e-11 -212.10841 0 521300 -212.10841 -212.10841 -6.933365e-10 -1.0019131e-09 -1.3218705e-09 2.4377411e-10 -212.10841 0 521400 -212.10841 -212.10841 2.6954669e-10 5.9970878e-10 8.5075294e-10 -6.4182165e-10 -212.10841 0 521468 -212.10841 -212.10841 2.4052596e-10 1.8267762e-11 2.5429924e-10 4.4901088e-10 -212.10841 0 Loop time of 34.4414 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 = -212.106990765 -212.108410776 -212.108410776 Force two-norm initial, final = 0.495951 1.86283e-12 Force max component initial, final = 0.416514 1.40711e-12 Final line search alpha, max atom move = 1 1.40711e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.665 | 31.665 | 31.665 | 0.0 | 91.94 Neigh | 0.6699 | 0.6699 | 0.6699 | 0.0 | 1.95 Comm | 0.50491 | 0.50491 | 0.50491 | 0.0 | 1.47 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.023136 | 0.023136 | 0.023136 | 0.0 | 0.07 Other | | 1.578 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 521468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521468 -212.05879 -212.05879 20.281925 -74.654888 14.926797 120.57387 -212.05879 0 521500 -212.05986 -212.05986 0.13715315 -1.5633033 1.7965426 0.17822016 -212.05986 0 521600 -212.05994 -212.05994 -1.6201226 -0.53266672 -4.6390246 0.31132345 -212.05994 0 521700 -212.05995 -212.05995 0.1373249 0.17504702 0.23906424 -0.0021365626 -212.05995 0 521800 -212.05995 -212.05995 -0.0017428658 -0.00089552356 -0.0026532133 -0.0016798606 -212.05995 0 521900 -212.05995 -212.05995 5.4031014e-05 -0.0029688457 0.0028390069 0.00029193175 -212.05995 0 522000 -212.05995 -212.05995 -8.7465579e-07 -1.5296456e-07 -2.1565307e-07 -2.2553497e-06 -212.05995 0 522100 -212.05995 -212.05995 1.6521612e-09 -9.633104e-09 1.0323221e-08 4.2663666e-09 -212.05995 0 522140 -212.05995 -212.05995 -6.0344875e-10 -6.4702791e-10 -6.2877566e-10 -5.3454269e-10 -212.05995 0 Loop time of 21.2502 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.058788723 -212.059946619 -212.059946619 Force two-norm initial, final = 0.454024 4.57249e-12 Force max component initial, final = 0.377981 2.02919e-12 Final line search alpha, max atom move = 1 2.02919e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.236 | 19.236 | 19.236 | 0.0 | 90.52 Neigh | 0.60775 | 0.60775 | 0.60775 | 0.0 | 2.86 Comm | 0.48386 | 0.48386 | 0.48386 | 0.0 | 2.28 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.921 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 522140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522140 -212.01833 -212.01833 15.639076 -64.107854 12.339756 98.685327 -212.01833 0 522200 -212.01911 -212.01911 -1.3427419 -1.9080627 4.0953259 -6.2154889 -212.01911 0 522300 -212.01914 -212.01914 0.6675687 0.92922214 1.1149939 -0.041509975 -212.01914 0 522400 -212.01914 -212.01914 0.13661178 0.31844505 0.074755538 0.016634752 -212.01914 0 522500 -212.01914 -212.01914 -0.0045405602 0.02614172 -0.022082536 -0.017680864 -212.01914 0 522600 -212.01914 -212.01914 -0.0070038518 0.016533801 -0.028885872 -0.0086594848 -212.01914 0 522700 -212.01914 -212.01914 -0.0031982977 0.0016363034 -0.0058212766 -0.00540992 -212.01914 0 522800 -212.01914 -212.01914 -0.0035200241 -0.0062768868 0.00011261538 -0.0043958009 -212.01914 0 522900 -212.01914 -212.01914 7.1212383e-06 -2.8127186e-05 2.8659923e-05 2.0830977e-05 -212.01914 0 523000 -212.01914 -212.01914 2.113816e-06 1.247933e-06 1.7905909e-05 -1.2812394e-05 -212.01914 0 523100 -212.01914 -212.01914 5.7021726e-09 3.3245965e-08 -2.031036e-08 4.1709127e-09 -212.01914 0 523168 -212.01914 -212.01914 1.7136238e-09 -2.0688959e-09 6.2618683e-09 9.4789898e-10 -212.01914 0 Loop time of 31.9096 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 = -212.018334889 -212.019142719 -212.019142719 Force two-norm initial, final = 0.376942 3.75778e-11 Force max component initial, final = 0.309414 1.9634e-11 Final line search alpha, max atom move = 1 1.9634e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.176 | 29.176 | 29.176 | 0.0 | 91.43 Neigh | 0.81032 | 0.81032 | 0.81032 | 0.0 | 2.54 Comm | 0.36286 | 0.36286 | 0.36286 | 0.0 | 1.14 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.01 Other | | 1.558 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 523168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523168 -211.98727 -211.98727 13.296238 -42.835906 10.112558 72.612061 -211.98727 0 523200 -211.98772 -211.98772 0.095256267 0.65992082 -0.75673049 0.38257848 -211.98772 0 523300 -211.98775 -211.98775 -0.18813444 0.50994289 -0.48643567 -0.58791054 -211.98775 0 523400 -211.98775 -211.98775 -0.0031411305 0.017683131 -0.039367752 0.012261229 -211.98775 0 523500 -211.98775 -211.98775 0.00014502534 0.0005483504 0.00028818508 -0.00040145946 -211.98775 0 523573 -211.98775 -211.98775 -3.79195e-05 -0.00012194013 4.6468592e-05 -3.8286959e-05 -211.98775 0 Loop time of 12.6237 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.987268465 -211.987753367 -211.987753367 Force two-norm initial, final = 0.271199 1.10665e-06 Force max component initial, final = 0.227695 3.82475e-07 Final line search alpha, max atom move = 0.5 1.91238e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 88.80 Neigh | 0.48449 | 0.48449 | 0.48449 | 0.0 | 3.84 Comm | 0.29272 | 0.29272 | 0.29272 | 0.0 | 2.32 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.01 Other | | 0.6361 | | | 5.04 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: 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 = 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 : 523573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523573 -211.96668 -211.96668 9.312262 -31.164955 7.6428014 51.45894 -211.96668 0 523600 -211.96688 -211.96688 -1.5700733 4.2130659 -7.0027868 -1.920499 -211.96688 0 523700 -211.9669 -211.9669 0.041240612 0.17961268 -0.033808134 -0.022082715 -211.9669 0 523800 -211.9669 -211.9669 0.010794287 0.0047842009 0.012895195 0.014703466 -211.9669 0 523900 -211.9669 -211.9669 0.0087553737 0.019413716 0.010469676 -0.0036172709 -211.9669 0 524000 -211.9669 -211.9669 -5.420812e-05 -4.0855373e-05 -7.5173648e-05 -4.6595341e-05 -211.9669 0 524100 -211.9669 -211.9669 -1.0635029e-08 -3.1183163e-09 -1.4227488e-08 -1.4559283e-08 -211.9669 0 524200 -211.9669 -211.9669 -6.9346071e-10 3.6918829e-10 -2.4546782e-09 5.1077239e-12 -211.9669 0 524208 -211.9669 -211.9669 -1.1268538e-09 -8.3129607e-10 1.3721616e-09 -3.921427e-09 -211.9669 0 Loop time of 19.5543 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.966683792 -211.966897142 -211.966897142 Force two-norm initial, final = 0.193316 1.9123e-11 Force max component initial, final = 0.161383 1.22975e-11 Final line search alpha, max atom move = 1 1.22975e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 91.57 Neigh | 0.37858 | 0.37858 | 0.37858 | 0.0 | 1.94 Comm | 0.29956 | 0.29956 | 0.29956 | 0.0 | 1.53 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.01 Other | | 0.9687 | | | 4.95 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: 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 = 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 : 524208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524208 -211.95727 -211.95727 5.3930016 -11.390279 2.5684211 25.000862 -211.95727 0 524300 -211.95732 -211.95732 -0.19077717 -0.1487572 -0.24138456 -0.18218975 -211.95732 0 524400 -211.95732 -211.95732 -0.054853419 -0.16512006 -0.1033701 0.10392991 -211.95732 0 524500 -211.95732 -211.95732 0.0081686449 -0.11571006 -0.15931399 0.29952998 -211.95732 0 524600 -211.95732 -211.95732 0.04391223 -0.016172272 0.031166457 0.1167425 -211.95732 0 524700 -211.95732 -211.95732 0.0056822454 0.054116821 -0.016512422 -0.020557663 -211.95732 0 524800 -211.95732 -211.95732 -0.012888737 -0.010175937 -0.024082465 -0.0044078082 -211.95732 0 524900 -211.95732 -211.95732 0.017713453 0.0090057677 0.016300496 0.027834096 -211.95732 0 525000 -211.95732 -211.95732 0.021777078 0.022278814 0.021115812 0.021936608 -211.95732 0 525060 -211.95732 -211.95732 0.00020357853 0.00070247272 0.00019594517 -0.00028768231 -211.95732 0 Loop time of 25.8768 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 = -211.957269791 -211.957321583 -211.957321583 Force two-norm initial, final = 0.0881571 3.20901e-06 Force max component initial, final = 0.0784118 2.20338e-06 Final line search alpha, max atom move = 1 2.20338e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.259 | 24.259 | 24.259 | 0.0 | 93.75 Neigh | 0.13818 | 0.13818 | 0.13818 | 0.0 | 0.53 Comm | 0.44089 | 0.44089 | 0.44089 | 0.0 | 1.70 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.16 Other | | 0.9955 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 525060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525060 -211.95939 -211.95939 -1.0218356 0.6439194 0.47374258 -4.1831689 -211.95939 0 525100 -211.95939 -211.95939 -0.28838648 -0.61861047 -0.18729147 -0.059257501 -211.95939 0 525200 -211.95939 -211.95939 0.055437246 0.042828839 0.24799013 -0.12450723 -211.95939 0 525300 -211.95939 -211.95939 0.022378206 -0.0014141912 0.035319699 0.033229111 -211.95939 0 525400 -211.95939 -211.95939 -0.0041376526 -0.0051827265 -0.001376131 -0.0058541001 -211.95939 0 525500 -211.95939 -211.95939 -3.0950252e-05 -4.8622902e-05 -2.2466056e-05 -2.1761797e-05 -211.95939 0 525523 -211.95939 -211.95939 -3.5823298e-06 -1.000282e-05 8.7664781e-06 -9.5106475e-06 -211.95939 0 Loop time of 14.0301 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.959386329 -211.959393951 -211.959393951 Force two-norm initial, final = 0.0147618 4.47914e-07 Force max component initial, final = 0.0131205 1.20181e-07 Final line search alpha, max atom move = 0.5 6.00906e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.275 | 13.275 | 13.275 | 0.0 | 94.62 Neigh | 0.049225 | 0.049225 | 0.049225 | 0.0 | 0.35 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.89 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.5797 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525523 -211.97294 -211.97294 -5.7855621 17.250185 -3.0324938 -31.574378 -211.97294 0 525600 -211.97303 -211.97303 1.4968732 1.7917747 1.5220939 1.176751 -211.97303 0 525700 -211.97303 -211.97303 0.42545545 0.2986016 0.96348725 0.014277506 -211.97303 0 525800 -211.97303 -211.97303 0.048781954 -0.028093543 0.38164803 -0.20720862 -211.97303 0 525900 -211.97303 -211.97303 -0.11184723 -0.012207218 0.019170205 -0.34250467 -211.97303 0 526000 -211.97303 -211.97303 0.032166975 0.015476959 0.014464035 0.066559931 -211.97303 0 526098 -211.97303 -211.97303 -0.0018675859 -0.0058624455 0.0028251108 -0.0025654229 -211.97303 0 Loop time of 17.4141 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 = -211.972943747 -211.973031299 -211.973031299 Force two-norm initial, final = 0.1154 2.32578e-05 Force max component initial, final = 0.0990322 1.83855e-05 Final line search alpha, max atom move = 1 1.83855e-05 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.365 | 16.365 | 16.365 | 0.0 | 93.97 Neigh | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.82 Comm | 0.21193 | 0.21193 | 0.21193 | 0.0 | 1.22 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.12 Other | | 0.6722 | | | 3.86 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: 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 = 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 : 526098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526098 -211.9974 -211.9974 -9.0192319 35.118618 -6.0108169 -56.165497 -211.9974 0 526100 -211.99743 -211.99743 -7.8924342 -11.76256 -7.9494777 -3.965265 -211.99743 0 526200 -211.99768 -211.99768 0.41903857 0.73355501 0.276267 0.24729371 -211.99768 0 526300 -211.99768 -211.99768 0.019790002 -0.23711895 0.10173723 0.19475172 -211.99768 0 526400 -211.99768 -211.99768 0.020343654 0.15580798 -0.031641963 -0.06313506 -211.99768 0 526500 -211.99768 -211.99768 0.058673043 0.14827243 0.16784729 -0.14010059 -211.99768 0 526600 -211.99768 -211.99768 0.00055663619 0.0021983009 0.00011870546 -0.00064709777 -211.99768 0 526700 -211.99768 -211.99768 0.00061555197 0.00064356486 0.00097293992 0.00023015113 -211.99768 0 526800 -211.99768 -211.99768 0.00011087024 0.00047204099 -0.00017891786 3.948758e-05 -211.99768 0 526871 -211.99768 -211.99768 6.7733702e-07 3.5518761e-07 1.2619007e-07 1.5506334e-06 -211.99768 0 Loop time of 23.8734 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.997403854 -211.99768419 -211.99768419 Force two-norm initial, final = 0.212256 7.02837e-08 Force max component initial, final = 0.176153 1.56136e-08 Final line search alpha, max atom move = 0.5 7.80681e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.325 | 22.325 | 22.325 | 0.0 | 93.52 Neigh | 0.29232 | 0.29232 | 0.29232 | 0.0 | 1.22 Comm | 0.4219 | 0.4219 | 0.4219 | 0.0 | 1.77 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.09 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.01 Other | | 0.8114 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 526871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526871 -212.03194 -212.03194 -15.724564 48.707392 -10.589851 -85.291234 -212.03194 0 526900 -212.03246 -212.03246 -0.69613271 -3.3760563 -2.0460837 3.3337419 -212.03246 0 527000 -212.03252 -212.03252 -0.47671888 -1.9614968 0.75241504 -0.22107488 -212.03252 0 527100 -212.03252 -212.03252 -0.029468289 -0.014025413 -0.37475904 0.30037959 -212.03252 0 527200 -212.03252 -212.03252 -0.015645604 -0.05624412 -0.097891571 0.10719888 -212.03252 0 527300 -212.03252 -212.03252 -0.00041427606 0.012559985 0.036187797 -0.04999061 -212.03252 0 527400 -212.03252 -212.03252 -0.10457986 -0.062128442 -0.077843891 -0.17376724 -212.03252 0 527474 -212.03252 -212.03252 0.0028797692 0.0061280127 7.4790549e-05 0.0024365043 -212.03252 0 Loop time of 18.9286 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.031939396 -212.032519727 -212.032519727 Force two-norm initial, final = 0.314689 4.90776e-05 Force max component initial, final = 0.26748 1.92122e-05 Final line search alpha, max atom move = 1 1.92122e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.063 | 17.063 | 17.063 | 0.0 | 90.14 Neigh | 0.7196 | 0.7196 | 0.7196 | 0.0 | 3.80 Comm | 0.30496 | 0.30496 | 0.30496 | 0.0 | 1.61 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Other | | 0.8396 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 527474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527474 -212.07523 -212.07523 -16.660824 62.054321 -12.360349 -99.676446 -212.07523 0 527500 -212.076 -212.076 -0.6846092 -0.046495776 -1.4475366 -0.55979521 -212.076 0 527600 -212.07612 -212.07612 1.2600658 3.9855142 -5.4600891 5.2547721 -212.07612 0 527700 -212.07612 -212.07612 -0.042200899 -0.096668496 -0.017720747 -0.012213453 -212.07612 0 527800 -212.07612 -212.07612 0.00056615261 -0.0039483339 0.011929918 -0.0062831261 -212.07612 0 527900 -212.07612 -212.07612 0.00063811052 0.0014883692 -0.0031016766 0.003527639 -212.07612 0 528000 -212.07612 -212.07612 0.0040581152 0.0055154237 0.005547549 0.001111373 -212.07612 0 528100 -212.07612 -212.07612 0.00012199919 -0.0021347033 0.0080380253 -0.0055373244 -212.07612 0 528200 -212.07612 -212.07612 -0.0010867842 -0.00099471285 -0.0012853791 -0.00098026074 -212.07612 0 528300 -212.07612 -212.07612 9.6404934e-07 2.0760356e-05 -5.8574745e-06 -1.2010733e-05 -212.07612 0 528400 -212.07612 -212.07612 9.3899278e-09 1.4115871e-08 -8.8153299e-09 2.2869242e-08 -212.07612 0 528500 -212.07612 -212.07612 -4.0704616e-09 -4.5483942e-09 -7.3972338e-09 -2.6575693e-10 -212.07612 0 528600 -212.07612 -212.07612 4.4855907e-10 9.6091644e-10 4.3958521e-10 -5.4824436e-11 -212.07612 0 528630 -212.07612 -212.07612 6.0404726e-10 5.2930487e-10 1.5067248e-09 -2.2388785e-10 -212.07612 0 Loop time of 35.6674 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.075225076 -212.076122306 -212.076122306 Force two-norm initial, final = 0.376455 5.43946e-12 Force max component initial, final = 0.312552 4.72436e-12 Final line search alpha, max atom move = 1 4.72436e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.855 | 32.855 | 32.855 | 0.0 | 92.11 Neigh | 0.72005 | 0.72005 | 0.72005 | 0.0 | 2.02 Comm | 0.54675 | 0.54675 | 0.54675 | 0.0 | 1.53 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.018944 | 0.018944 | 0.018944 | 0.0 | 0.05 Other | | 1.526 | | | 4.28 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: 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 = 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 : 528630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528630 -212.12529 -212.12529 -18.987584 72.596274 -14.244656 -115.31437 -212.12529 0 528700 -212.12646 -212.12646 0.55347305 -0.67297827 1.0028236 1.3305739 -212.12646 0 528800 -212.1265 -212.1265 0.071708715 0.19440118 0.085848276 -0.06512331 -212.1265 0 528900 -212.1265 -212.1265 -0.0021675916 0.030977687 0.029945631 -0.067426092 -212.1265 0 529000 -212.1265 -212.1265 -0.0071798197 -0.0060127794 -0.0046807486 -0.010845931 -212.1265 0 529100 -212.1265 -212.1265 0.0041848656 0.00021356916 0.026866912 -0.014525884 -212.1265 0 529200 -212.1265 -212.1265 -0.00095808165 -0.0013517003 0.00027508551 -0.0017976302 -212.1265 0 529246 -212.1265 -212.1265 0.00030533457 4.282443e-07 1.0307004e-05 0.00090526845 -212.1265 0 Loop time of 19.1543 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.125291646 -212.126496124 -212.126496124 Force two-norm initial, final = 0.436682 4.72188e-06 Force max component initial, final = 0.361535 2.83863e-06 Final line search alpha, max atom move = 1 2.83863e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.726 | 17.726 | 17.726 | 0.0 | 92.54 Neigh | 0.51163 | 0.51163 | 0.51163 | 0.0 | 2.67 Comm | 0.24787 | 0.24787 | 0.24787 | 0.0 | 1.29 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.11 Other | | 0.6465 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 529246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529246 -212.17964 -212.17964 -21.728289 76.622934 -15.513819 -126.29398 -212.17964 0 529300 -212.18099 -212.18099 1.325963 1.5640173 2.091708 0.32216375 -212.18099 0 529400 -212.18104 -212.18104 -0.30326145 -0.94106602 -1.139412 1.1706936 -212.18104 0 529500 -212.18104 -212.18104 -0.77906495 -0.56562916 -0.60856819 -1.1629975 -212.18104 0 529600 -212.18105 -212.18105 -0.68368221 -0.47439551 -0.80231208 -0.77433906 -212.18105 0 529700 -212.18105 -212.18105 0.38581213 0.55567738 0.37186942 0.22988959 -212.18105 0 529800 -212.18105 -212.18105 0.00036489515 0.00099329257 0.00074693287 -0.00064553999 -212.18105 0 529900 -212.18105 -212.18105 6.1293187e-06 1.6916085e-05 1.3090214e-06 1.6284924e-07 -212.18105 0 530000 -212.18105 -212.18105 1.2970402e-06 -3.89929e-06 -4.4870843e-06 1.2277495e-05 -212.18105 0 530100 -212.18105 -212.18105 1.7460234e-10 5.5208212e-09 7.4778581e-09 -1.2474872e-08 -212.18105 0 530190 -212.18105 -212.18105 -1.8201263e-10 -1.0825434e-09 -3.4139938e-10 8.7790488e-10 -212.18105 0 Loop time of 29.9155 on 1 procs for 944 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.179644816 -212.181047301 -212.181047301 Force two-norm initial, final = 0.473287 7.26761e-12 Force max component initial, final = 0.395892 3.39186e-12 Final line search alpha, max atom move = 1 3.39186e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.397 | 27.397 | 27.397 | 0.0 | 91.58 Neigh | 0.9745 | 0.9745 | 0.9745 | 0.0 | 3.26 Comm | 0.44837 | 0.44837 | 0.44837 | 0.0 | 1.50 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.022857 | 0.022857 | 0.022857 | 0.0 | 0.08 Other | | 1.072 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530190 -212.23507 -212.23507 -25.830175 73.846211 -18.069092 -133.26764 -212.23507 0 530200 -212.2362 -212.2362 -29.658526 0.42069791 -50.243203 -39.153073 -212.2362 0 530300 -212.23655 -212.23655 2.3622911 3.6135764 -3.1946761 6.6679729 -212.23655 0 530400 -212.23657 -212.23657 -1.6188092 -2.4507279 -0.29665347 -2.1090462 -212.23657 0 530500 -212.23658 -212.23658 -0.28327735 -0.43979364 0.54410131 -0.95413972 -212.23658 0 530600 -212.23658 -212.23658 0.0043960119 -0.012179302 0.01031298 0.015054358 -212.23658 0 530700 -212.23658 -212.23658 0.035303129 0.0013389112 0.083415509 0.021154966 -212.23658 0 530800 -212.23658 -212.23658 -1.6748979e-05 0.00056111667 0.0008802924 -0.001491656 -212.23658 0 530896 -212.23658 -212.23658 -2.6137967e-09 -6.9597857e-07 8.5387459e-07 -1.6573741e-07 -212.23658 0 Loop time of 23.0636 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.235072695 -212.23658069 -212.23658069 Force two-norm initial, final = 0.488619 2.95213e-08 Force max component initial, final = 0.417684 7.15979e-09 Final line search alpha, max atom move = 0.5 3.5799e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.241 | 20.241 | 20.241 | 0.0 | 87.76 Neigh | 1.3053 | 1.3053 | 1.3053 | 0.0 | 5.66 Comm | 0.49693 | 0.49693 | 0.49693 | 0.0 | 2.15 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.10 Other | | 0.9972 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 182 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 : 530896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530896 -212.28794 -212.28794 -22.574725 71.452981 -14.345533 -124.83162 -212.28794 0 530900 -212.28862 -212.28862 69.42863 123.1032 3.8127544 81.369933 -212.28862 0 531000 -212.28929 -212.28929 -0.51389199 -0.13458409 -0.77722443 -0.62986745 -212.28929 0 531100 -212.2893 -212.2893 0.28204309 0.74235412 -0.99574005 1.0995152 -212.2893 0 531200 -212.2893 -212.2893 -0.016616377 -0.078571522 0.035624451 -0.0069020593 -212.2893 0 531300 -212.2893 -212.2893 0.0010975846 -0.0010963489 0.0030938469 0.0012952558 -212.2893 0 531400 -212.2893 -212.2893 1.828211e-05 2.046332e-05 3.1285565e-05 3.0974454e-06 -212.2893 0 531500 -212.2893 -212.2893 5.7245306e-06 3.0188044e-06 4.1016045e-06 1.0053183e-05 -212.2893 0 531514 -212.2893 -212.2893 4.0085152e-08 -3.539772e-07 1.3186896e-06 -8.4445692e-07 -212.2893 0 Loop time of 19.3559 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 = -212.287935183 -212.289298056 -212.289298056 Force two-norm initial, final = 0.46032 6.10602e-09 Force max component initial, final = 0.391173 4.13211e-09 Final line search alpha, max atom move = 1 4.13211e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.78 | 17.78 | 17.78 | 0.0 | 91.86 Neigh | 0.49051 | 0.49051 | 0.49051 | 0.0 | 2.53 Comm | 0.25819 | 0.25819 | 0.25819 | 0.0 | 1.33 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.01 Other | | 0.8248 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531514 -212.33397 -212.33397 -18.005944 62.595918 -11.012989 -105.60076 -212.33397 0 531600 -212.33497 -212.33497 -1.8972959 0.30303651 -1.9895811 -4.0053431 -212.33497 0 531700 -212.33499 -212.33499 -1.655175 -3.0481558 -0.89417281 -1.0231965 -212.33499 0 531800 -212.33499 -212.33499 -0.29346552 0.08210916 0.17271959 -1.1352253 -212.33499 0 531900 -212.33499 -212.33499 0.39807111 0.11544352 0.56967266 0.50909715 -212.33499 0 532000 -212.335 -212.335 0.02893554 0.051727272 -0.030856723 0.06593607 -212.335 0 532100 -212.335 -212.335 0.07957095 0.080570966 0.19456412 -0.036422233 -212.335 0 532200 -212.335 -212.335 0.09175881 0.020541663 0.082347694 0.17238707 -212.335 0 532300 -212.335 -212.335 -0.00078450107 -0.0012587552 -0.00013902528 -0.00095572269 -212.335 0 532400 -212.335 -212.335 1.4951513e-05 3.349848e-05 7.0300719e-06 4.3259886e-06 -212.335 0 532500 -212.335 -212.335 6.2704471e-06 6.299016e-06 5.1420122e-06 7.3703132e-06 -212.335 0 532600 -212.335 -212.335 2.5962265e-09 5.5991104e-10 3.1053013e-09 4.1234673e-09 -212.335 0 532615 -212.335 -212.335 -5.7148942e-09 -2.2893409e-08 2.5316903e-08 -1.9568177e-08 -212.335 0 Loop time of 34.5663 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.333967456 -212.334996192 -212.334996192 Force two-norm initial, final = 0.392643 1.23644e-10 Force max component initial, final = 0.330858 7.93184e-11 Final line search alpha, max atom move = 1 7.93184e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.465 | 31.465 | 31.465 | 0.0 | 91.03 Neigh | 0.93307 | 0.93307 | 0.93307 | 0.0 | 2.70 Comm | 0.65591 | 0.65591 | 0.65591 | 0.0 | 1.90 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.0030932 | 0.0030932 | 0.0030932 | 0.0 | 0.01 Other | | 1.509 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 532615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532615 -212.36891 -212.36891 -14.823044 46.541305 -7.1614469 -83.848989 -212.36891 0 532700 -212.36951 -212.36951 -0.21960054 -0.4935824 0.31093729 -0.4761565 -212.36951 0 532800 -212.36952 -212.36952 0.057812573 -0.066019312 0.21092915 0.02852788 -212.36952 0 532900 -212.36952 -212.36952 -0.0045094522 -0.012634943 0.033097457 -0.03399087 -212.36952 0 533000 -212.36952 -212.36952 -0.034252036 0.0045273122 0.0023172233 -0.10960064 -212.36952 0 533100 -212.36952 -212.36952 6.1968674e-06 -3.7273779e-06 4.4414064e-05 -2.2096084e-05 -212.36952 0 533177 -212.36952 -212.36952 -7.5510647e-06 7.5469402e-07 1.0757714e-05 -3.4165602e-05 -212.36952 0 Loop time of 17.6354 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.368905247 -212.369515875 -212.369515875 Force two-norm initial, final = 0.306107 1.39331e-07 Force max component initial, final = 0.262672 1.07045e-07 Final line search alpha, max atom move = 1 1.07045e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.205 | 16.205 | 16.205 | 0.0 | 91.89 Neigh | 0.51302 | 0.51302 | 0.51302 | 0.0 | 2.91 Comm | 0.30233 | 0.30233 | 0.30233 | 0.0 | 1.71 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.6136 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 533177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533177 -212.38924 -212.38924 -8.338367 27.702808 -4.1169724 -48.600936 -212.38924 0 533200 -212.38943 -212.38943 -4.7135707 -6.8433157 5.9716421 -13.269039 -212.38943 0 533300 -212.38946 -212.38946 -0.042236332 -0.26807721 -0.22492842 0.36629664 -212.38946 0 533400 -212.38946 -212.38946 -0.034271933 0.1240727 0.142221 -0.3691095 -212.38946 0 533500 -212.38946 -212.38946 0.0068195471 0.14045698 0.11797291 -0.23797125 -212.38946 0 533600 -212.38946 -212.38946 0.18659845 0.34058133 -0.020327106 0.23954113 -212.38946 0 533700 -212.38946 -212.38946 0.047075386 0.10819399 -0.092725623 0.12575779 -212.38946 0 533800 -212.38946 -212.38946 -0.029089538 -0.056206536 -0.027197836 -0.0038642414 -212.38946 0 533900 -212.38946 -212.38946 -0.004175941 -0.0055616928 0.0083266466 -0.015292777 -212.38946 0 534000 -212.38946 -212.38946 0.0021654452 0.0034855622 -0.00077155083 0.0037823243 -212.38946 0 534100 -212.38946 -212.38946 -0.00077121105 -0.00060459021 -0.00033556528 -0.0013734777 -212.38946 0 534200 -212.38946 -212.38946 5.7625985e-05 1.8262337e-05 5.7359461e-05 9.7256158e-05 -212.38946 0 534300 -212.38946 -212.38946 1.5746303e-07 1.1002641e-06 5.150413e-07 -1.1429163e-06 -212.38946 0 534400 -212.38946 -212.38946 1.3159304e-07 -8.4628914e-07 1.7431524e-06 -5.0208414e-07 -212.38946 0 534500 -212.38946 -212.38946 7.6056538e-08 -3.9373967e-07 9.3839721e-08 5.2806956e-07 -212.38946 0 Loop time of 40.6189 on 1 procs for 1323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.389241528 -212.389459567 -212.389459567 Force two-norm initial, final = 0.178634 3.0165e-09 Force max component initial, final = 0.152236 1.65425e-09 Final line search alpha, max atom move = 1 1.65425e-09 Iterations, force evaluations = 1323 2645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.594 | 37.594 | 37.594 | 0.0 | 92.55 Neigh | 0.61196 | 0.61196 | 0.61196 | 0.0 | 1.51 Comm | 0.6848 | 0.6848 | 0.6848 | 0.0 | 1.69 Output | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.00 Modify | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 0.01 Other | | 1.724 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534500 -212.39273 -212.39273 -1.73436 1.9385862 1.3194953 -8.4611614 -212.39273 0 534600 -212.39275 -212.39275 0.048239018 0.2839275 0.23350468 -0.37271513 -212.39275 0 534700 -212.39275 -212.39275 -0.020655184 -0.27430125 -0.18172906 0.39406475 -212.39275 0 534800 -212.39275 -212.39275 -0.0033277191 0.13224845 -0.058875188 -0.083356417 -212.39275 0 534900 -212.39275 -212.39275 -0.097732159 -0.19367432 -0.021523063 -0.077999097 -212.39275 0 535000 -212.39275 -212.39275 -0.0070779172 0.027861416 -0.017893776 -0.031201391 -212.39275 0 535100 -212.39275 -212.39275 -0.0002575653 -1.2597962e-05 -0.0002686576 -0.00049144034 -212.39275 0 535200 -212.39275 -212.39275 -5.6629542e-05 -7.6944038e-05 -1.0062279e-05 -8.2882308e-05 -212.39275 0 535276 -212.39275 -212.39275 1.8230355e-09 9.4127709e-09 -4.6858487e-09 7.4218428e-10 -212.39275 0 Loop time of 23.6422 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 = -212.392729589 -212.392752069 -212.392752069 Force two-norm initial, final = 0.0291262 6.63673e-10 Force max component initial, final = 0.0265019 1.30797e-10 Final line search alpha, max atom move = 0.5 6.53984e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.199 | 22.199 | 22.199 | 0.0 | 93.90 Neigh | 0.049252 | 0.049252 | 0.049252 | 0.0 | 0.21 Comm | 0.53688 | 0.53688 | 0.53688 | 0.0 | 2.27 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.01 Other | | 0.8546 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535276 -212.37901 -212.37901 4.6944562 -21.944763 4.8924767 31.135655 -212.37901 0 535300 -212.3791 -212.3791 0.93822347 2.7283312 5.95822 -5.8718808 -212.3791 0 535400 -212.37911 -212.37911 -0.10445101 0.27497767 0.24467519 -0.8330059 -212.37911 0 535500 -212.37911 -212.37911 0.094553252 -0.017401265 0.20175167 0.099309348 -212.37911 0 535600 -212.37911 -212.37911 0.11562044 0.15004165 -0.13501857 0.33183824 -212.37911 0 535700 -212.37911 -212.37911 0.00044452701 -0.0016934849 0.0042718264 -0.0012447605 -212.37911 0 535800 -212.37911 -212.37911 0.00082925236 0.00025383289 0.001204961 0.0010289632 -212.37911 0 535900 -212.37911 -212.37911 1.6468656e-05 2.1542488e-05 -5.8007916e-05 8.5871394e-05 -212.37911 0 536000 -212.37911 -212.37911 -9.3414943e-06 -8.26979e-06 -1.0733595e-05 -9.0210981e-06 -212.37911 0 536100 -212.37911 -212.37911 -3.7454229e-08 -1.041068e-07 1.7981638e-08 -2.6237521e-08 -212.37911 0 536104 -212.37911 -212.37911 -1.0382419e-07 5.083553e-08 -2.6972403e-07 -9.2584052e-08 -212.37911 0 Loop time of 25.4191 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.379007495 -212.379109009 -212.379109009 Force two-norm initial, final = 0.122409 9.08873e-10 Force max component initial, final = 0.0975216 8.44808e-10 Final line search alpha, max atom move = 1 8.44808e-10 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.735 | 23.735 | 23.735 | 0.0 | 93.37 Neigh | 0.29578 | 0.29578 | 0.29578 | 0.0 | 1.16 Comm | 0.25859 | 0.25859 | 0.25859 | 0.0 | 1.02 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.09 Other | | 1.107 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 536104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536104 -212.34976 -212.34976 14.789035 -42.830322 9.8269826 77.370445 -212.34976 0 536200 -212.35022 -212.35022 -0.6787405 -1.4317145 0.60490732 -1.2094143 -212.35022 0 536300 -212.35023 -212.35023 -0.079928988 -0.10690985 -0.27592579 0.14304867 -212.35023 0 536400 -212.35023 -212.35023 0.057230093 -0.098858774 -0.0036639768 0.27421303 -212.35023 0 536500 -212.35023 -212.35023 -0.0072764773 0.020667687 -0.05440321 0.011906091 -212.35023 0 536600 -212.35023 -212.35023 -1.8899766e-05 -0.00019056777 0.00015877894 -2.4910472e-05 -212.35023 0 536700 -212.35023 -212.35023 -1.0149762e-07 5.1443262e-07 -1.4088705e-06 5.8994499e-07 -212.35023 0 536800 -212.35023 -212.35023 -1.416511e-07 -1.2687812e-07 -1.617482e-07 -1.3632698e-07 -212.35023 0 536826 -212.35023 -212.35023 -1.5673993e-09 1.7616709e-08 6.1786367e-09 -2.8497544e-08 -212.35023 0 Loop time of 22.4666 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 = -212.349763135 -212.350229371 -212.350229371 Force two-norm initial, final = 0.282663 1.54618e-10 Force max component initial, final = 0.242343 8.92502e-11 Final line search alpha, max atom move = 1 8.92502e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.795 | 20.795 | 20.795 | 0.0 | 92.56 Neigh | 0.3933 | 0.3933 | 0.3933 | 0.0 | 1.75 Comm | 0.39129 | 0.39129 | 0.39129 | 0.0 | 1.74 Output | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.09 Modify | 0.042613 | 0.042613 | 0.042613 | 0.0 | 0.19 Other | | 0.8236 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 536826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536826 -212.30824 -212.30824 18.303484 -59.493105 14.368269 100.03529 -212.30824 0 536900 -212.30905 -212.30905 3.4972782 5.9434567 0.77781115 3.7705669 -212.30905 0 537000 -212.30911 -212.30911 -0.39479091 -0.53417739 -0.34125588 -0.30893945 -212.30911 0 537100 -212.30911 -212.30911 -0.10944803 -0.18720339 -0.088068528 -0.053072186 -212.30911 0 537200 -212.30911 -212.30911 0.079436244 0.11436219 -0.040694332 0.16464088 -212.30911 0 537300 -212.30911 -212.30911 0.042153619 0.07044145 -0.010516735 0.066536142 -212.30911 0 537400 -212.30911 -212.30911 0.039390124 0.046901209 -0.0038172957 0.075086459 -212.30911 0 537500 -212.30911 -212.30911 0.0068169294 0.016953104 -0.0027173663 0.0062150504 -212.30911 0 537600 -212.30911 -212.30911 0.0031294456 0.0015434564 0.0055495161 0.0022953642 -212.30911 0 537700 -212.30911 -212.30911 3.9671644e-05 7.045333e-05 5.4582624e-06 4.310334e-05 -212.30911 0 537800 -212.30911 -212.30911 1.0353998e-07 -9.2648131e-07 7.096114e-08 1.1661401e-06 -212.30911 0 537834 -212.30911 -212.30911 5.2018519e-08 -2.1556042e-07 3.3888858e-07 3.272739e-08 -212.30911 0 Loop time of 31.7935 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.30823506 -212.309109 -212.309109 Force two-norm initial, final = 0.373368 1.26541e-09 Force max component initial, final = 0.313365 1.0616e-09 Final line search alpha, max atom move = 1 1.0616e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.76 | 28.76 | 28.76 | 0.0 | 90.46 Neigh | 1.0807 | 1.0807 | 1.0807 | 0.0 | 3.40 Comm | 0.6004 | 0.6004 | 0.6004 | 0.0 | 1.89 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0028727 | 0.0028727 | 0.0028727 | 0.0 | 0.01 Other | | 1.349 | | | 4.24 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: 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 = 125 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 : 537834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537834 -212.25853 -212.25853 22.474976 -71.887956 19.232156 120.08073 -212.25853 0 537900 -212.25972 -212.25972 0.52338967 -0.17825875 1.0373531 0.71107466 -212.25972 0 538000 -212.25976 -212.25976 0.79964032 1.0377836 0.94667052 0.41446685 -212.25976 0 538100 -212.25977 -212.25977 -0.51943784 -0.21563375 -0.55767759 -0.78500217 -212.25977 0 538200 -212.25977 -212.25977 0.040126023 0.03465327 0.090283536 -0.0045587375 -212.25977 0 538300 -212.25977 -212.25977 0.0017929067 0.0014399907 0.0012924929 0.0026462365 -212.25977 0 538400 -212.25977 -212.25977 0.0015024152 0.00079451032 0.0017413952 0.00197134 -212.25977 0 538500 -212.25977 -212.25977 1.2866142e-06 2.3559928e-06 3.5751125e-07 1.1463386e-06 -212.25977 0 538600 -212.25977 -212.25977 3.7131244e-08 6.0461067e-09 4.7249785e-08 5.8097841e-08 -212.25977 0 538682 -212.25977 -212.25977 -9.1205052e-09 -1.5921092e-08 -6.8338308e-09 -4.6065927e-09 -212.25977 0 Loop time of 26.4164 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 = -212.258531839 -212.259766091 -212.259766091 Force two-norm initial, final = 0.449834 5.97515e-11 Force max component initial, final = 0.376206 4.99027e-11 Final line search alpha, max atom move = 1 4.99027e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.272 | 24.272 | 24.272 | 0.0 | 91.88 Neigh | 0.46673 | 0.46673 | 0.46673 | 0.0 | 1.77 Comm | 0.39465 | 0.39465 | 0.39465 | 0.0 | 1.49 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.09 Other | | 1.26 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 538682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538682 -212.22863 -212.22863 14.989096 -0.55123979 -29.355222 74.873749 -212.22863 0 538700 -212.22902 -212.22902 -7.2583852 -14.347938 5.1517318 -12.57895 -212.22902 0 538800 -212.2291 -212.2291 -0.058698884 -0.35339648 -0.12546682 0.30276665 -212.2291 0 538900 -212.2291 -212.2291 0.15356041 0.062685463 0.11885477 0.27914099 -212.2291 0 539000 -212.2291 -212.2291 0.05003487 -0.0033520263 0.099565274 0.053891364 -212.2291 0 539100 -212.2291 -212.2291 0.039560382 0.035656356 0.059470981 0.02355381 -212.2291 0 539200 -212.2291 -212.2291 -0.012615166 -0.024220183 -0.013985226 0.00035991156 -212.2291 0 539300 -212.2291 -212.2291 -0.0080309264 -0.012274688 0.0038699845 -0.015688075 -212.2291 0 539400 -212.2291 -212.2291 0.0001147593 0.00015081038 -0.00010805017 0.00030151767 -212.2291 0 539500 -212.2291 -212.2291 0.00010601479 -2.6885227e-05 -0.00015558204 0.00050051164 -212.2291 0 539511 -212.2291 -212.2291 -0.0004935675 -0.00081388863 -0.00022398723 -0.00044282665 -212.2291 0 Loop time of 25.7316 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.228634395 -212.229097622 -212.229097622 Force two-norm initial, final = 0.256868 2.99389e-06 Force max component initial, final = 0.23461 2.55049e-06 Final line search alpha, max atom move = 1 2.55049e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.349 | 23.349 | 23.349 | 0.0 | 90.74 Neigh | 0.60729 | 0.60729 | 0.60729 | 0.0 | 2.36 Comm | 0.44483 | 0.44483 | 0.44483 | 0.0 | 1.73 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.08 Modify | 0.0023162 | 0.0023162 | 0.0023162 | 0.0 | 0.01 Other | | 1.307 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 539511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539511 -212.1698 -212.1698 21.809848 -82.030995 11.477023 135.98351 -212.1698 0 539600 -212.17138 -212.17138 2.9727473 5.2087489 -6.6014778 10.310971 -212.17138 0 539700 -212.17141 -212.17141 0.30720439 0.66699915 -0.19506937 0.44968339 -212.17141 0 539800 -212.17141 -212.17141 0.23535986 0.54791711 -0.48187832 0.64004078 -212.17141 0 539900 -212.17141 -212.17141 0.053970776 -0.18429921 0.05140875 0.29480279 -212.17141 0 540000 -212.17142 -212.17142 0.023449873 -0.040505745 0.054139072 0.056716292 -212.17142 0 540100 -212.17142 -212.17142 0.039688303 0.1210025 0.080771366 -0.082708953 -212.17142 0 540200 -212.17142 -212.17142 0.062970931 0.13120992 0.089087675 -0.031384804 -212.17142 0 540300 -212.17142 -212.17142 -0.00048523984 -0.00038549042 -0.00074168439 -0.00032854472 -212.17142 0 540400 -212.17142 -212.17142 -1.3142973e-06 -1.6934239e-07 2.4389416e-06 -6.2124912e-06 -212.17142 0 540500 -212.17142 -212.17142 -6.0124827e-09 -1.0229396e-07 1.4758899e-07 -6.3332478e-08 -212.17142 0 540518 -212.17142 -212.17142 8.5828347e-08 -7.9054574e-08 2.8974838e-08 3.0756478e-07 -212.17142 0 Loop time of 31.6716 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 = -212.169797571 -212.171415269 -212.171415269 Force two-norm initial, final = 0.507753 1.04111e-09 Force max component initial, final = 0.426135 9.63632e-10 Final line search alpha, max atom move = 1 9.63632e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.01 | 29.01 | 29.01 | 0.0 | 91.60 Neigh | 1.0579 | 1.0579 | 1.0579 | 0.0 | 3.34 Comm | 0.40003 | 0.40003 | 0.40003 | 0.0 | 1.26 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0027905 | 0.0027905 | 0.0027905 | 0.0 | 0.01 Other | | 1.2 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 540518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540518 -212.11309 -212.11309 23.497922 -80.74492 14.263731 136.97495 -212.11309 0 540600 -212.11464 -212.11464 -1.0814984 -0.26875236 -0.17307711 -2.8026657 -212.11464 0 540700 -212.11467 -212.11467 0.012207791 0.050060279 -0.26070609 0.24726919 -212.11467 0 540800 -212.11467 -212.11467 0.12235723 -0.3684611 0.12435 0.61118279 -212.11467 0 540900 -212.11467 -212.11467 -0.0012716472 0.016857431 -0.026313014 0.0056406413 -212.11467 0 541000 -212.11467 -212.11467 0.0014433818 0.065319271 -0.038143804 -0.022845321 -212.11467 0 541100 -212.11467 -212.11467 0.0024600406 0.0045592114 0.0040267948 -0.0012058843 -212.11467 0 541200 -212.11467 -212.11467 -4.9470919e-05 -0.00027819168 7.9879385e-05 4.9899541e-05 -212.11467 0 541300 -212.11467 -212.11467 1.2848398e-05 7.6762936e-06 2.3023772e-05 7.84513e-06 -212.11467 0 541400 -212.11467 -212.11467 4.9708559e-08 4.4878911e-08 1.9360311e-08 8.4886455e-08 -212.11467 0 541454 -212.11467 -212.11467 7.4498045e-09 1.1367388e-08 -5.3933207e-09 1.6375346e-08 -212.11467 0 Loop time of 29.0646 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 = -212.113094632 -212.114666861 -212.114666861 Force two-norm initial, final = 0.508931 1.27733e-10 Force max component initial, final = 0.429313 5.13154e-11 Final line search alpha, max atom move = 1 5.13154e-11 Iterations, force evaluations = 936 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.882 | 26.882 | 26.882 | 0.0 | 92.49 Neigh | 0.52695 | 0.52695 | 0.52695 | 0.0 | 1.81 Comm | 0.45549 | 0.45549 | 0.45549 | 0.0 | 1.57 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.02295 | 0.02295 | 0.02295 | 0.0 | 0.08 Other | | 1.177 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 541454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541454 -212.06073 -212.06073 20.994029 -78.052873 13.247881 127.78708 -212.06073 0 541500 -212.06199 -212.06199 -0.50085342 0.72096175 0.43509062 -2.6586126 -212.06199 0 541600 -212.06206 -212.06206 0.096940688 0.50075813 -0.19412384 -0.015812229 -212.06206 0 541700 -212.06207 -212.06207 0.42221797 0.32538091 0.39151083 0.54976216 -212.06207 0 541800 -212.06207 -212.06207 -0.024135351 -0.057623852 0.027145109 -0.041927311 -212.06207 0 541900 -212.06207 -212.06207 0.00013438073 -0.0015004538 0.0026024038 -0.00069880779 -212.06207 0 542000 -212.06207 -212.06207 6.6965522e-05 7.699e-05 5.2752882e-05 7.1153685e-05 -212.06207 0 542014 -212.06207 -212.06207 -9.4894115e-06 -8.4368099e-05 -4.1158955e-05 9.705882e-05 -212.06207 0 Loop time of 17.8981 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.060731246 -212.06206587 -212.06206587 Force two-norm initial, final = 0.479064 4.7221e-07 Force max component initial, final = 0.400587 3.04212e-07 Final line search alpha, max atom move = 1 3.04212e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.155 | 16.155 | 16.155 | 0.0 | 90.26 Neigh | 0.70435 | 0.70435 | 0.70435 | 0.0 | 3.94 Comm | 0.33823 | 0.33823 | 0.33823 | 0.0 | 1.89 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.01 Other | | 0.699 | | | 3.91 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: 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 = 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 : 542014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542014 -212.0153 -212.0153 21.836562 -64.564467 12.749999 117.32416 -212.0153 0 542100 -212.01634 -212.01634 -0.20943489 -1.5254771 1.7579931 -0.86082066 -212.01634 0 542200 -212.01635 -212.01635 -0.028357919 -0.5189846 0.048209408 0.38570144 -212.01635 0 542300 -212.01636 -212.01636 -0.21460667 -0.28885495 -0.39500604 0.04004097 -212.01636 0 542400 -212.01636 -212.01636 -0.0069567705 -0.0023777918 -0.0210726 0.0025800802 -212.01636 0 542500 -212.01636 -212.01636 0.055829107 0.036711082 0.069488578 0.06128766 -212.01636 0 542600 -212.01636 -212.01636 -7.3416179e-05 -0.00054055755 5.1916636e-06 0.00031511735 -212.01636 0 542700 -212.01636 -212.01636 -0.00023417359 -0.0003504057 -0.0001041786 -0.00024793647 -212.01636 0 542800 -212.01636 -212.01636 1.1063488e-07 3.319749e-06 3.529607e-06 -6.5174514e-06 -212.01636 0 542900 -212.01636 -212.01636 -2.754474e-08 -3.4168166e-08 -3.2952918e-08 -1.5513135e-08 -212.01636 0 542904 -212.01636 -212.01636 3.2202948e-09 -2.818248e-09 8.6379539e-09 3.8411784e-09 -212.01636 0 Loop time of 27.9703 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 = -212.015304919 -212.016355907 -212.016355907 Force two-norm initial, final = 0.428455 8.76714e-11 Force max component initial, final = 0.367847 2.70845e-11 Final line search alpha, max atom move = 1 2.70845e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.266 | 25.266 | 25.266 | 0.0 | 90.33 Neigh | 0.89348 | 0.89348 | 0.89348 | 0.0 | 3.19 Comm | 0.46212 | 0.46212 | 0.46212 | 0.0 | 1.65 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.022784 | 0.022784 | 0.022784 | 0.0 | 0.08 Other | | 1.325 | | | 4.74 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: 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 = 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 : 542904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542904 -211.97888 -211.97888 14.271063 -54.96581 8.5176453 89.261354 -211.97888 0 543000 -211.97953 -211.97953 -0.83075205 -0.94503257 -0.75670826 -0.79051532 -211.97953 0 543100 -211.97953 -211.97953 0.084365326 0.071399696 0.017529574 0.16416671 -211.97953 0 543200 -211.97953 -211.97953 -0.0023660468 -0.0004047665 -0.012806382 0.0061130085 -211.97953 0 543300 -211.97953 -211.97953 4.9818865e-06 0.00075596979 0.00082485637 -0.0015658805 -211.97953 0 543400 -211.97953 -211.97953 -1.8899199e-06 -1.1044447e-05 -6.318052e-06 1.1692739e-05 -211.97953 0 543459 -211.97953 -211.97953 3.1685129e-06 2.3380385e-06 3.5105858e-06 3.6569143e-06 -211.97953 0 Loop time of 17.6423 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.978879379 -211.979534687 -211.979534687 Force two-norm initial, final = 0.335277 1.75818e-08 Force max component initial, final = 0.279909 1.14663e-08 Final line search alpha, max atom move = 1 1.14663e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.94 | 15.94 | 15.94 | 0.0 | 90.35 Neigh | 0.42848 | 0.42848 | 0.42848 | 0.0 | 2.43 Comm | 0.30356 | 0.30356 | 0.30356 | 0.0 | 1.72 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.9679 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 543459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543459 -211.95268 -211.95268 10.725057 -36.450292 6.5773954 62.048067 -211.95268 0 543500 -211.953 -211.953 2.8607812 2.9595778 0.16371134 5.4590545 -211.953 0 543600 -211.95302 -211.95302 0.42662074 0.58612409 0.69122594 0.0025122031 -211.95302 0 543700 -211.95302 -211.95302 -0.073888617 -0.032610969 -0.011295848 -0.17775903 -211.95302 0 543800 -211.95302 -211.95302 -0.0078286892 -0.0025130825 -0.013735812 -0.0072371731 -211.95302 0 543900 -211.95302 -211.95302 0.00014280236 -0.0010030967 0.0026176779 -0.0011861741 -211.95302 0 544000 -211.95302 -211.95302 7.6816366e-06 2.7832459e-05 0.00016250192 -0.00016728947 -211.95302 0 544068 -211.95302 -211.95302 -7.2192474e-05 -7.4587954e-05 8.6988774e-05 -0.00022897824 -211.95302 0 Loop time of 18.8598 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.952683403 -211.953023016 -211.953023016 Force two-norm initial, final = 0.230791 8.04793e-07 Force max component initial, final = 0.194598 7.18086e-07 Final line search alpha, max atom move = 1 7.18086e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.237 | 17.237 | 17.237 | 0.0 | 91.39 Neigh | 0.50344 | 0.50344 | 0.50344 | 0.0 | 2.67 Comm | 0.31217 | 0.31217 | 0.31217 | 0.0 | 1.66 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.12 Other | | 0.7851 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 544068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544068 -211.93753 -211.93753 7.24932 -21.248178 5.2399807 37.756157 -211.93753 0 544100 -211.93764 -211.93764 1.0202693 0.37144931 0.96790818 1.7214505 -211.93764 0 544200 -211.93765 -211.93765 -0.38516486 -0.50156191 -0.2955094 -0.35842327 -211.93765 0 544300 -211.93765 -211.93765 -0.29332872 -0.15433779 -0.21244678 -0.5132016 -211.93765 0 544400 -211.93765 -211.93765 -0.15389809 -0.280666 -0.036237739 -0.14479053 -211.93765 0 544500 -211.93765 -211.93765 -0.00094098136 0.010603793 -0.034093904 0.020667167 -211.93765 0 544600 -211.93765 -211.93765 -5.4621015e-05 -9.5808945e-05 0.00046110824 -0.00052916234 -211.93765 0 544697 -211.93765 -211.93765 -1.1849191e-05 -3.8720084e-05 8.1490497e-05 -7.8317986e-05 -211.93765 0 Loop time of 19.308 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.937532932 -211.937650242 -211.937650242 Force two-norm initial, final = 0.139305 4.63528e-07 Force max component initial, final = 0.118423 2.55603e-07 Final line search alpha, max atom move = 1 2.55603e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 93.91 Neigh | 0.028713 | 0.028713 | 0.028713 | 0.0 | 0.15 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.66 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.01 Other | | 1.017 | | | 5.27 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: 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 = 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 : 544697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544697 -211.93394 -211.93394 1.5833826 -6.2151357 1.213314 9.7519695 -211.93394 0 544700 -211.93395 -211.93395 -1.9249629 1.0618637 -8.7458541 1.9091017 -211.93395 0 544800 -211.93396 -211.93396 0.27431049 0.34854604 0.054753565 0.41963186 -211.93396 0 544900 -211.93396 -211.93396 0.015261409 -0.0090402681 -0.013991036 0.06881553 -211.93396 0 545000 -211.93396 -211.93396 0.0029973946 0.0071888709 0.00070377985 0.001099533 -211.93396 0 545100 -211.93396 -211.93396 0.0017264867 -0.009333747 0.0052231022 0.009290105 -211.93396 0 545200 -211.93396 -211.93396 0.0006254693 0.001244847 0.0029109979 -0.002279437 -211.93396 0 545300 -211.93396 -211.93396 1.0055984e-05 0.00010524465 -7.4277315e-05 -7.993773e-07 -211.93396 0 545400 -211.93396 -211.93396 8.5159343e-06 1.7930315e-05 3.5783611e-06 4.0391271e-06 -211.93396 0 545500 -211.93396 -211.93396 3.6085614e-09 2.6461535e-09 2.7084312e-09 5.4710996e-09 -211.93396 0 545600 -211.93396 -211.93396 -1.6110691e-09 5.2356642e-10 -2.2393625e-09 -3.1174112e-09 -211.93396 0 545614 -211.93396 -211.93396 -2.7307491e-09 -3.9075905e-09 -4.1309679e-09 -1.536888e-10 -211.93396 0 Loop time of 27.9197 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 = -211.933943594 -211.933956675 -211.933956675 Force two-norm initial, final = 0.0374018 1.92466e-11 Force max component initial, final = 0.030589 1.29577e-11 Final line search alpha, max atom move = 1 1.29577e-11 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.363 | 26.363 | 26.363 | 0.0 | 94.42 Neigh | 0.0085359 | 0.0085359 | 0.0085359 | 0.0 | 0.03 Comm | 0.40965 | 0.40965 | 0.40965 | 0.0 | 1.47 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0025859 | 0.0025859 | 0.0025859 | 0.0 | 0.01 Other | | 1.136 | | | 4.07 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545614 -211.94206 -211.94206 -4.5216321 7.4993646 -1.5324682 -19.531793 -211.94206 0 545700 -211.94209 -211.94209 -0.075291589 -1.1028343 0.80172895 0.075230601 -211.94209 0 545800 -211.9421 -211.9421 -0.02430333 0.54431116 -0.61941954 0.0021983873 -211.9421 0 545900 -211.9421 -211.9421 -0.070942916 -0.1058384 0.049796921 -0.15678727 -211.9421 0 546000 -211.9421 -211.9421 0.0013697534 0.062012546 -0.24977774 0.19187445 -211.9421 0 546100 -211.9421 -211.9421 0.0027291482 0.0026444538 0.0020971009 0.0034458899 -211.9421 0 546200 -211.9421 -211.9421 -1.1241537e-05 -0.00017089214 0.00032158427 -0.00018441675 -211.9421 0 546300 -211.9421 -211.9421 -1.9121306e-05 -0.00013218037 1.4862015e-05 5.9954443e-05 -211.9421 0 546302 -211.9421 -211.9421 6.520935e-06 1.095053e-05 -9.0022997e-06 1.7614575e-05 -211.9421 0 Loop time of 21.0482 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 = -211.942062221 -211.942097439 -211.942097439 Force two-norm initial, final = 0.0672632 9.89177e-08 Force max component initial, final = 0.0612662 5.5253e-08 Final line search alpha, max atom move = 1 5.5253e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.694 | 19.694 | 19.694 | 0.0 | 93.57 Neigh | 0.13543 | 0.13543 | 0.13543 | 0.0 | 0.64 Comm | 0.22567 | 0.22567 | 0.22567 | 0.0 | 1.07 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.022216 | 0.022216 | 0.022216 | 0.0 | 0.11 Other | | 0.9704 | | | 4.61 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: 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 = 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 : 546302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546302 -211.96156 -211.96156 -6.482358 28.11898 -3.5664523 -43.999601 -211.96156 0 546400 -211.96174 -211.96174 0.99179994 0.44477288 0.21165915 2.3189678 -211.96174 0 546500 -211.96174 -211.96174 -0.13277627 0.14040535 -0.11071777 -0.4280164 -211.96174 0 546600 -211.96174 -211.96174 0.2409668 0.11938272 0.22166918 0.3818485 -211.96174 0 546700 -211.96174 -211.96174 0.016238012 -0.051752836 0.045317107 0.055149765 -211.96174 0 546800 -211.96174 -211.96174 0.0098753451 0.0013476935 0.028038702 0.00023963928 -211.96174 0 546900 -211.96174 -211.96174 0.00099570961 0.00052400224 -0.00090448927 0.0033676159 -211.96174 0 547000 -211.96174 -211.96174 0.0018414045 0.0021284214 0.00051541162 0.0028803805 -211.96174 0 547027 -211.96174 -211.96174 -7.7204309e-05 -5.0974847e-05 -4.9416133e-05 -0.00013122195 -211.96174 0 Loop time of 22.3279 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.961561652 -211.961739101 -211.961739101 Force two-norm initial, final = 0.16713 6.73135e-07 Force max component initial, final = 0.138011 4.11617e-07 Final line search alpha, max atom move = 1 4.11617e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.374 | 20.374 | 20.374 | 0.0 | 91.25 Neigh | 0.43816 | 0.43816 | 0.43816 | 0.0 | 1.96 Comm | 0.39712 | 0.39712 | 0.39712 | 0.0 | 1.78 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.01 Other | | 1.116 | | | 5.00 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: 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 = 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 : 547027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547027 -211.99178 -211.99178 -13.892874 39.723924 -6.9087596 -74.493786 -211.99178 0 547100 -211.9922 -211.9922 -0.90903836 -0.55809931 -1.4489737 -0.72004207 -211.9922 0 547200 -211.99222 -211.99222 0.28425034 0.079275848 0.34657497 0.42690019 -211.99222 0 547300 -211.99222 -211.99222 0.045640646 0.2462969 0.0066513698 -0.11602633 -211.99222 0 547400 -211.99222 -211.99222 -0.030310937 -0.06066967 -0.020749614 -0.0095135266 -211.99222 0 547500 -211.99222 -211.99222 -0.00062045477 -0.00057325225 -0.00066369486 -0.0006244172 -211.99222 0 547600 -211.99222 -211.99222 1.0327854e-07 7.1224318e-08 -5.4127335e-07 7.7988466e-07 -211.99222 0 547700 -211.99222 -211.99222 -1.0055784e-08 -9.3150146e-09 -1.8962612e-08 -1.889727e-09 -211.99222 0 547775 -211.99222 -211.99222 -1.1516479e-08 -9.4361666e-09 -3.144759e-08 6.3343193e-09 -211.99222 0 Loop time of 23.1153 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 = -211.991776379 -211.992218201 -211.992218201 Force two-norm initial, final = 0.270067 1.05471e-10 Force max component initial, final = 0.233646 9.86285e-11 Final line search alpha, max atom move = 1 9.86285e-11 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.644 | 21.644 | 21.644 | 0.0 | 93.64 Neigh | 0.25012 | 0.25012 | 0.25012 | 0.0 | 1.08 Comm | 0.21285 | 0.21285 | 0.21285 | 0.0 | 0.92 Output | 0.01057 | 0.01057 | 0.01057 | 0.0 | 0.05 Modify | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.01 Other | | 0.9956 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 547775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547775 -212.03171 -212.03171 -15.720887 56.947531 -9.4450594 -94.665131 -212.03171 0 547800 -212.03231 -212.03231 0.63641804 11.033257 -10.195751 1.0717483 -212.03231 0 547900 -212.03246 -212.03246 -0.91025069 -2.2265831 0.76855322 -1.2727222 -212.03246 0 548000 -212.03247 -212.03247 -0.41826424 0.070089677 -0.65396624 -0.67091617 -212.03247 0 548100 -212.03247 -212.03247 -0.45039513 -0.66957765 0.19634843 -0.87795616 -212.03247 0 548200 -212.03248 -212.03248 -0.057309051 -0.052050217 -0.019274648 -0.10060229 -212.03248 0 548300 -212.03248 -212.03248 0.088848956 0.047381366 0.13771804 0.081447462 -212.03248 0 548400 -212.03248 -212.03248 -0.090029004 -0.10351572 -0.013841597 -0.1527297 -212.03248 0 548500 -212.03248 -212.03248 -0.0082956354 -0.012341237 -0.0051249218 -0.0074207473 -212.03248 0 548600 -212.03248 -212.03248 0.0062271362 0.0043244662 0.0039649025 0.01039204 -212.03248 0 548700 -212.03248 -212.03248 -0.0018507484 -0.0023218693 -0.0025197271 -0.00071064893 -212.03248 0 548800 -212.03248 -212.03248 1.5422798e-05 7.6130219e-05 -2.2921158e-06 -2.756971e-05 -212.03248 0 548900 -212.03248 -212.03248 9.5801519e-08 6.1475071e-07 6.5437284e-07 -9.8171899e-07 -212.03248 0 549000 -212.03248 -212.03248 3.9691622e-09 -1.5221964e-08 -1.4918482e-08 4.2047933e-08 -212.03248 0 549038 -212.03248 -212.03248 -1.1475276e-09 -2.2369951e-09 -9.5910588e-10 -2.4648174e-10 -212.03248 0 Loop time of 39.236 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.031706503 -212.032475924 -212.032475924 Force two-norm initial, final = 0.353441 1.20468e-11 Force max component initial, final = 0.29688 7.01312e-12 Final line search alpha, max atom move = 1 7.01312e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.251 | 36.251 | 36.251 | 0.0 | 92.39 Neigh | 0.84468 | 0.84468 | 0.84468 | 0.0 | 2.15 Comm | 0.63258 | 0.63258 | 0.63258 | 0.0 | 1.61 Output | 0.020964 | 0.020964 | 0.020964 | 0.0 | 0.05 Modify | 0.044035 | 0.044035 | 0.044035 | 0.0 | 0.11 Other | | 1.443 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 95 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 : 549038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549038 -212.07975 -212.07975 -20.233586 66.342075 -11.809662 -115.23317 -212.07975 0 549100 -212.08083 -212.08083 1.2340755 -2.2394543 1.2749556 4.6667254 -212.08083 0 549200 -212.08085 -212.08085 0.50595296 -0.62553484 0.13149521 2.0118985 -212.08085 0 549300 -212.08086 -212.08086 0.86556234 0.81487572 -0.30313787 2.0849492 -212.08086 0 549400 -212.08087 -212.08087 -0.59710643 0.040653773 -0.6981162 -1.1338569 -212.08087 0 549500 -212.08087 -212.08087 -0.11525109 -0.13795808 -0.1915721 -0.016223087 -212.08087 0 549600 -212.08087 -212.08087 0.0011981024 -0.0042254036 0.0029680269 0.004851684 -212.08087 0 549700 -212.08087 -212.08087 0.0014995972 0.0026077943 0.0012975313 0.00059346586 -212.08087 0 549725 -212.08087 -212.08087 0.0010855156 0.0051133005 -0.0027290326 0.00087227887 -212.08087 0 Loop time of 21.5218 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 = -212.079750223 -212.080867912 -212.080867912 Force two-norm initial, final = 0.425427 2.05301e-05 Force max component initial, final = 0.361333 1.6027e-05 Final line search alpha, max atom move = 1 1.6027e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 91.91 Neigh | 0.48737 | 0.48737 | 0.48737 | 0.0 | 2.26 Comm | 0.41833 | 0.41833 | 0.41833 | 0.0 | 1.94 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.038455 | 0.038455 | 0.038455 | 0.0 | 0.18 Other | | 0.796 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 549725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549725 -212.13377 -212.13377 -20.604129 75.01704 -12.303564 -124.52586 -212.13377 0 549800 -212.1351 -212.1351 2.2569778 9.971597 -5.1078783 1.9072147 -212.1351 0 549900 -212.13513 -212.13513 -0.53525463 -1.5758049 -0.70976641 0.67980743 -212.13513 0 550000 -212.13514 -212.13514 -0.094891373 0.69618071 -0.47640491 -0.50444992 -212.13514 0 550100 -212.13514 -212.13514 -0.020447698 -0.036858387 0.053977982 -0.07846269 -212.13514 0 550200 -212.13514 -212.13514 -0.037127522 -0.038301418 -0.02491822 -0.048162929 -212.13514 0 550300 -212.13514 -212.13514 0.021374713 0.0062630785 0.023506697 0.034354364 -212.13514 0 550400 -212.13514 -212.13514 -0.032298908 -0.03408392 -0.040912517 -0.021900287 -212.13514 0 550500 -212.13514 -212.13514 -0.002794016 -0.00099196955 -0.025372337 0.017982258 -212.13514 0 550538 -212.13514 -212.13514 -0.0027377072 -0.0045540261 9.9239678e-05 -0.0037583351 -212.13514 0 Loop time of 25.9169 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 = -212.133772223 -212.135142263 -212.135142263 Force two-norm initial, final = 0.465171 1.86051e-05 Force max component initial, final = 0.390405 1.42711e-05 Final line search alpha, max atom move = 1 1.42711e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.41 | 23.41 | 23.41 | 0.0 | 90.33 Neigh | 1.1571 | 1.1571 | 1.1571 | 0.0 | 4.46 Comm | 0.37504 | 0.37504 | 0.37504 | 0.0 | 1.45 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.09 Other | | 0.9519 | | | 3.67 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: 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 = 124 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 : 550538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550538 -212.19088 -212.19088 -23.991301 74.528989 -12.260877 -134.24202 -212.19088 0 550600 -212.1924 -212.1924 -0.50995852 0.58550055 0.73636522 -2.8517413 -212.1924 0 550700 -212.19244 -212.19244 -0.065171154 -0.16043381 -0.031154338 -0.0039253176 -212.19244 0 550800 -212.19244 -212.19244 -0.066199254 -0.013333805 -0.15338399 -0.031879969 -212.19244 0 550900 -212.19244 -212.19244 0.012556882 0.0062819213 0.010267406 0.021121319 -212.19244 0 551000 -212.19244 -212.19244 0.0033315375 0.0037921175 -0.00042138057 0.0066238755 -212.19244 0 551001 -212.19244 -212.19244 -0.0060995851 -0.0094295816 -0.0057231551 -0.0031460185 -212.19244 0 Loop time of 14.8813 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.19088444 -212.192443946 -212.192443946 Force two-norm initial, final = 0.491009 4.26912e-05 Force max component initial, final = 0.420798 2.95441e-05 Final line search alpha, max atom move = 1 2.95441e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 87.49 Neigh | 0.89494 | 0.89494 | 0.89494 | 0.0 | 6.01 Comm | 0.24039 | 0.24039 | 0.24039 | 0.0 | 1.62 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.01 Other | | 0.7245 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551001 -212.24782 -212.24782 -24.850738 73.69806 -12.697943 -135.55233 -212.24782 0 551100 -212.24938 -212.24938 1.6856055 4.1330969 -1.3037372 2.2274568 -212.24938 0 551200 -212.24939 -212.24939 -0.37415233 -0.50461179 0.27410727 -0.89195247 -212.24939 0 551300 -212.24939 -212.24939 -0.12309257 -0.51611074 0.30403606 -0.15720301 -212.24939 0 551400 -212.24939 -212.24939 0.057133199 0.12252074 0.03765038 0.011228478 -212.24939 0 551500 -212.24939 -212.24939 0.069073975 0.05907775 0.095346884 0.052797291 -212.24939 0 551600 -212.24939 -212.24939 0.038904137 0.055321129 0.027918623 0.03347266 -212.24939 0 551700 -212.24939 -212.24939 0.023159077 0.027168993 0.023771705 0.018536531 -212.24939 0 551800 -212.24939 -212.24939 0.0086379328 0.0073719203 0.0082103576 0.01033152 -212.24939 0 551900 -212.24939 -212.24939 -1.3065369e-06 -0.00016271493 0.00047017413 -0.00031137882 -212.24939 0 552000 -212.24939 -212.24939 -2.438399e-05 -0.00029095458 -0.00027598427 0.00049378688 -212.24939 0 552100 -212.24939 -212.24939 -1.2476509e-05 -1.3907917e-05 -1.313715e-05 -1.038446e-05 -212.24939 0 552172 -212.24939 -212.24939 2.2398161e-08 2.4485057e-08 1.9910089e-08 2.2799337e-08 -212.24939 0 Loop time of 36.2546 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.247817965 -212.249391696 -212.249391696 Force two-norm initial, final = 0.493216 1.23856e-10 Force max component initial, final = 0.42483 7.67e-11 Final line search alpha, max atom move = 1 7.67e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.344 | 33.344 | 33.344 | 0.0 | 91.97 Neigh | 0.8015 | 0.8015 | 0.8015 | 0.0 | 2.21 Comm | 0.41175 | 0.41175 | 0.41175 | 0.0 | 1.14 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.06 Modify | 0.0032651 | 0.0032651 | 0.0032651 | 0.0 | 0.01 Other | | 1.673 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 552172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552172 -212.30059 -212.30059 -23.258523 66.104162 -11.626508 -124.25322 -212.30059 0 552200 -212.3018 -212.3018 2.3601176 7.7191818 3.5399999 -4.178829 -212.3018 0 552300 -212.30193 -212.30193 0.59623721 -0.11151913 1.0525555 0.84767523 -212.30193 0 552400 -212.30194 -212.30194 -0.23993526 0.011525621 -0.00064632329 -0.73068508 -212.30194 0 552500 -212.30194 -212.30194 -0.16142939 -0.3983654 -0.37500131 0.28907853 -212.30194 0 552600 -212.30194 -212.30194 0.17001136 0.28184936 0.26606619 -0.037881481 -212.30194 0 552700 -212.30194 -212.30194 0.021744576 -0.056441136 0.11885467 0.0028201928 -212.30194 0 552800 -212.30194 -212.30194 0.024662443 0.072506664 0.021339645 -0.019858981 -212.30194 0 552900 -212.30194 -212.30194 0.00084135853 0.0014707941 0.00073247203 0.00032080946 -212.30194 0 553000 -212.30194 -212.30194 6.1857089e-07 -4.4757343e-06 -2.2461468e-06 8.5775938e-06 -212.30194 0 553072 -212.30194 -212.30194 4.208277e-08 4.3506366e-09 7.0102471e-08 5.1795202e-08 -212.30194 0 Loop time of 28.121 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 = -212.300586678 -212.30194068 -212.30194068 Force two-norm initial, final = 0.450016 4.89971e-10 Force max component initial, final = 0.389349 2.19656e-10 Final line search alpha, max atom move = 1 2.19656e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.972 | 25.972 | 25.972 | 0.0 | 92.36 Neigh | 0.62697 | 0.62697 | 0.62697 | 0.0 | 2.23 Comm | 0.48539 | 0.48539 | 0.48539 | 0.0 | 1.73 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0025661 | 0.0025661 | 0.0025661 | 0.0 | 0.01 Other | | 1.034 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553072 -212.34489 -212.34489 -17.616282 54.328782 -5.4948251 -101.6828 -212.34489 0 553100 -212.34573 -212.34573 1.8601931 1.391685 -0.3501982 4.5390925 -212.34573 0 553200 -212.34584 -212.34584 -0.46526265 -1.3833929 -3.2753925 3.2629974 -212.34584 0 553300 -212.34584 -212.34584 -0.0028726619 0.062445658 0.019266718 -0.090330362 -212.34584 0 553400 -212.34584 -212.34584 0.00048254497 0.026679689 -0.022675518 -0.0025565358 -212.34584 0 553500 -212.34584 -212.34584 2.3191951e-05 -0.00039770215 -0.00018285391 0.00065013192 -212.34584 0 553600 -212.34584 -212.34584 -3.4159476e-05 -3.4287116e-05 -4.563695e-05 -2.2554361e-05 -212.34584 0 553700 -212.34584 -212.34584 2.6029431e-08 -1.0647311e-07 2.7286557e-07 -8.8304166e-08 -212.34584 0 553800 -212.34584 -212.34584 1.6050221e-09 9.515473e-09 -6.6854226e-09 1.9850158e-09 -212.34584 0 553900 -212.34584 -212.34584 2.960972e-09 -2.0930093e-10 -1.3077816e-09 1.0399998e-08 -212.34584 0 554000 -212.34584 -212.34584 -1.7593486e-09 -1.8297259e-09 -2.1486956e-09 -1.2996241e-09 -212.34584 0 554081 -212.34584 -212.34584 -3.5045388e-10 -5.0979272e-10 1.6045486e-10 -7.0202378e-10 -212.34584 0 Loop time of 31.7553 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 = -212.344885077 -212.345839212 -212.345839212 Force two-norm initial, final = 0.368012 2.88613e-12 Force max component initial, final = 0.318573 2.19983e-12 Final line search alpha, max atom move = 1 2.19983e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.919 | 28.919 | 28.919 | 0.0 | 91.07 Neigh | 0.88794 | 0.88794 | 0.88794 | 0.0 | 2.80 Comm | 0.63107 | 0.63107 | 0.63107 | 0.0 | 1.99 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.07 Other | | 1.294 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554081 -212.37666 -212.37666 -13.490626 36.144395 -2.0849978 -74.531274 -212.37666 0 554100 -212.37709 -212.37709 -5.3996497 0.87329481 -13.288869 -3.783375 -212.37709 0 554200 -212.37715 -212.37715 0.68396691 2.0138538 0.34515394 -0.30710702 -212.37715 0 554300 -212.37715 -212.37715 0.049156521 0.0632874 -0.12211493 0.20629709 -212.37715 0 554400 -212.37715 -212.37715 0.011428553 0.076462266 -0.19604287 0.15386626 -212.37715 0 554500 -212.37715 -212.37715 0.0051342973 -0.00032150147 0.0054457363 0.010278657 -212.37715 0 554600 -212.37715 -212.37715 0.0015158501 -0.0077705071 -0.0087959463 0.021114004 -212.37715 0 554700 -212.37715 -212.37715 0.0012312147 0.0015046719 0.0019292076 0.00025976452 -212.37715 0 554800 -212.37715 -212.37715 5.9182934e-08 1.8442539e-06 1.9944342e-06 -3.6611393e-06 -212.37715 0 554900 -212.37715 -212.37715 -1.0378027e-07 -1.1646791e-07 -1.9148978e-07 -3.3831199e-09 -212.37715 0 554989 -212.37715 -212.37715 -6.6221929e-10 -4.2611083e-10 -6.8010578e-10 -8.8044128e-10 -212.37715 0 Loop time of 28.1064 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 = -212.376655484 -212.377152884 -212.377152884 Force two-norm initial, final = 0.26421 6.12908e-12 Force max component initial, final = 0.233476 2.75841e-12 Final line search alpha, max atom move = 1 2.75841e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.034 | 26.034 | 26.034 | 0.0 | 92.63 Neigh | 0.45257 | 0.45257 | 0.45257 | 0.0 | 1.61 Comm | 0.40143 | 0.40143 | 0.40143 | 0.0 | 1.43 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.043261 | 0.043261 | 0.043261 | 0.0 | 0.15 Other | | 1.175 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 554989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554989 -212.39275 -212.39275 -6.964777 15.57803 2.0597283 -38.532089 -212.39275 0 555000 -212.39285 -212.39285 -1.4551566 -10.649296 5.6847371 0.59908888 -212.39285 0 555100 -212.39289 -212.39289 0.44980887 1.5043914 -0.45379603 0.29883122 -212.39289 0 555200 -212.39289 -212.39289 0.53977754 0.66591705 1.0527493 -0.099333713 -212.39289 0 555300 -212.3929 -212.3929 0.039456003 -0.51394161 0.22776552 0.40454409 -212.3929 0 555400 -212.3929 -212.3929 0.053599962 -0.039827598 0.24660609 -0.045978603 -212.3929 0 555500 -212.3929 -212.3929 0.027093593 -0.14122234 0.21681808 0.005685047 -212.3929 0 555600 -212.3929 -212.3929 0.065496646 0.15828805 0.057880241 -0.019678357 -212.3929 0 555700 -212.3929 -212.3929 0.0060764906 0.066515945 -0.032638678 -0.015647795 -212.3929 0 555800 -212.3929 -212.3929 0.0035799953 0.0057573989 -0.0013388433 0.0063214303 -212.3929 0 555900 -212.3929 -212.3929 -8.3913783e-07 -2.197667e-05 1.2162049e-05 7.2972076e-06 -212.3929 0 556000 -212.3929 -212.3929 -6.2554084e-07 -9.5980023e-07 -2.0434765e-07 -7.1247463e-07 -212.3929 0 556100 -212.3929 -212.3929 -2.0789649e-07 -2.5513108e-07 1.2122095e-07 -4.8977934e-07 -212.3929 0 556200 -212.3929 -212.3929 1.2040129e-08 1.3062823e-08 5.8939633e-09 1.7163602e-08 -212.3929 0 556300 -212.3929 -212.3929 1.342037e-09 1.7853253e-09 -3.6862571e-10 2.6094113e-09 -212.3929 0 556334 -212.3929 -212.3929 -1.5933167e-09 -3.0401993e-10 -2.3974014e-09 -2.0785286e-09 -212.3929 0 Loop time of 41.2996 on 1 procs for 1345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.392750289 -212.392896238 -212.392896238 Force two-norm initial, final = 0.132921 1.04224e-11 Force max component initial, final = 0.120694 7.50902e-12 Final line search alpha, max atom move = 1 7.50902e-12 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.431 | 38.431 | 38.431 | 0.0 | 93.05 Neigh | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.61 Comm | 0.53545 | 0.53545 | 0.53545 | 0.0 | 1.30 Output | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.00 Modify | 0.024505 | 0.024505 | 0.024505 | 0.0 | 0.06 Other | | 2.058 | | | 4.98 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: 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 = 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 : 556334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556334 -212.39168 -212.39168 2.4754554 -7.8917795 7.5827246 7.7354212 -212.39168 0 556400 -212.3917 -212.3917 -0.077465749 -0.41535441 0.070715367 0.11224179 -212.3917 0 556500 -212.3917 -212.3917 -0.10166554 0.37269238 -0.36707934 -0.31060965 -212.3917 0 556600 -212.3917 -212.3917 0.16139627 0.15899944 0.22517684 0.10001252 -212.3917 0 556700 -212.3917 -212.3917 0.16784647 0.29147627 0.2057921 0.0062710293 -212.3917 0 556800 -212.3917 -212.3917 0.001742532 0.0021881202 0.0019159663 0.0011235096 -212.3917 0 556812 -212.3917 -212.3917 0.00087250144 0.0025900725 -0.0011882638 0.0012156956 -212.3917 0 Loop time of 14.6156 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 = -212.3916825 -212.391697034 -212.391697034 Force two-norm initial, final = 0.0427107 1.30538e-05 Force max component initial, final = 0.024718 8.11287e-06 Final line search alpha, max atom move = 1 8.11287e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.614 | 13.614 | 13.614 | 0.0 | 93.15 Neigh | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.89 Comm | 0.2171 | 0.2171 | 0.2171 | 0.0 | 1.49 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.01 Other | | 0.653 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 556812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556812 -212.37381 -212.37381 5.2474429 -34.307502 9.2812811 40.76855 -212.37381 0 556900 -212.37398 -212.37398 -0.59980204 -1.7234063 -0.60327726 0.52727741 -212.37398 0 557000 -212.37398 -212.37398 0.013080103 0.051425708 0.021735651 -0.033921051 -212.37398 0 557100 -212.37398 -212.37398 -0.084929523 -0.0085475812 -0.10632851 -0.13991247 -212.37398 0 557200 -212.37398 -212.37398 0.00397812 0.013821104 0.0031977059 -0.0050844497 -212.37398 0 557300 -212.37398 -212.37398 0.018861308 0.019395142 0.027607108 0.0095816754 -212.37398 0 557400 -212.37398 -212.37398 0.0008934348 -0.003259801 -0.0076503187 0.013590424 -212.37398 0 557500 -212.37398 -212.37398 -0.00064500278 -0.0010041041 -0.00059381728 -0.000337087 -212.37398 0 557540 -212.37398 -212.37398 -9.5578252e-05 -0.00012551812 -7.4214407e-05 -8.7002227e-05 -212.37398 0 Loop time of 22.524 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.37381155 -212.373982987 -212.373982987 Force two-norm initial, final = 0.17186 1.4968e-06 Force max component initial, final = 0.127694 3.93218e-07 Final line search alpha, max atom move = 1 3.93218e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 93.63 Neigh | 0.26197 | 0.26197 | 0.26197 | 0.0 | 1.16 Comm | 0.23459 | 0.23459 | 0.23459 | 0.0 | 1.04 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.10 Other | | 0.9163 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 557540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557540 -212.34149 -212.34149 16.112771 -53.334068 17.918163 83.754216 -212.34149 0 557600 -212.34203 -212.34203 0.15606918 0.17173612 -0.63280053 0.92927195 -212.34203 0 557700 -212.34205 -212.34205 0.029498782 -0.24139781 0.23809379 0.091800362 -212.34205 0 557800 -212.34205 -212.34205 0.063452418 0.20659591 -0.041621321 0.025382669 -212.34205 0 557900 -212.34205 -212.34205 -0.00019695641 0.0039540438 -0.0048786606 0.00033374757 -212.34205 0 558000 -212.34205 -212.34205 -1.0868029e-05 -0.0015234828 -0.0008597496 0.0023506283 -212.34205 0 558075 -212.34205 -212.34205 -1.9078865e-05 -1.7093422e-05 -2.8048136e-05 -1.2095036e-05 -212.34205 0 Loop time of 16.8634 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.341491361 -212.342054856 -212.342054856 Force two-norm initial, final = 0.320299 3.73847e-07 Force max component initial, final = 0.262342 8.78536e-08 Final line search alpha, max atom move = 1 8.78536e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.249 | 15.249 | 15.249 | 0.0 | 90.43 Neigh | 0.55867 | 0.55867 | 0.55867 | 0.0 | 3.31 Comm | 0.24365 | 0.24365 | 0.24365 | 0.0 | 1.44 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.8104 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 558075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558075 -212.29835 -212.29835 20.623614 -65.108719 22.097389 104.88217 -212.29835 0 558100 -212.2992 -212.2992 0.71721027 0.23291612 1.0438383 0.87487644 -212.2992 0 558200 -212.2993 -212.2993 0.053836031 1.2127145 -0.39841129 -0.65279515 -212.2993 0 558300 -212.2993 -212.2993 0.0054989858 0.029547592 0.019226301 -0.032276935 -212.2993 0 558400 -212.2993 -212.2993 -0.017140884 -0.0074674612 -0.025593811 -0.01836138 -212.2993 0 558500 -212.2993 -212.2993 5.8485895e-06 0.00032257666 -0.00023928599 -6.5744905e-05 -212.2993 0 558600 -212.2993 -212.2993 -6.0297915e-06 -6.2883893e-06 -5.5733475e-06 -6.2276378e-06 -212.2993 0 558700 -212.2993 -212.2993 -5.2728671e-09 -3.5732985e-09 -8.8281818e-09 -3.417121e-09 -212.2993 0 558763 -212.2993 -212.2993 1.3657745e-09 1.6383287e-09 3.6881956e-09 -1.2292007e-09 -212.2993 0 Loop time of 21.4014 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.298346349 -212.299301526 -212.299301526 Force two-norm initial, final = 0.39897 2.32232e-11 Force max component initial, final = 0.328554 1.15537e-11 Final line search alpha, max atom move = 1 1.15537e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.698 | 19.698 | 19.698 | 0.0 | 92.04 Neigh | 0.47483 | 0.47483 | 0.47483 | 0.0 | 2.22 Comm | 0.30668 | 0.30668 | 0.30668 | 0.0 | 1.43 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.01 Other | | 0.9195 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 558763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558763 -212.24865 -212.24865 21.414064 -77.482228 23.742681 117.98174 -212.24865 0 558800 -212.24978 -212.24978 0.013727427 1.1454119 2.0749516 -3.1791813 -212.24978 0 558900 -212.24984 -212.24984 1.3916416 3.8899447 0.86201716 -0.57703718 -212.24984 0 559000 -212.24986 -212.24986 -0.43467756 -0.19422872 -1.0091114 -0.10069259 -212.24986 0 559100 -212.24987 -212.24987 -1.0541114 -0.7248551 -0.9463303 -1.4911488 -212.24987 0 559200 -212.24988 -212.24988 -0.2119389 -0.046691952 -0.40174078 -0.18738396 -212.24988 0 559300 -212.24988 -212.24988 -0.092616569 0.07239681 -0.055774364 -0.29447215 -212.24988 0 559400 -212.24988 -212.24988 -0.084577 -0.092725788 -0.12638426 -0.03462095 -212.24988 0 559500 -212.24988 -212.24988 0.0026750715 0.018076222 -0.011179285 0.0011282776 -212.24988 0 559600 -212.24988 -212.24988 -0.0019504018 -0.0022616503 -0.0023370604 -0.0012524949 -212.24988 0 559629 -212.24988 -212.24988 7.0677646e-05 -0.00044756518 0.00025472553 0.00040487259 -212.24988 0 Loop time of 27.638 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 = -212.24864615 -212.249876194 -212.249876194 Force two-norm initial, final = 0.45556 2.10341e-06 Force max component initial, final = 0.369642 1.4029e-06 Final line search alpha, max atom move = 1 1.4029e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.723 | 24.723 | 24.723 | 0.0 | 89.45 Neigh | 1.1821 | 1.1821 | 1.1821 | 0.0 | 4.28 Comm | 0.50142 | 0.50142 | 0.50142 | 0.0 | 1.81 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 0.01 Other | | 1.229 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 559629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559629 -212.19669 -212.19669 19.889329 -84.728505 23.426797 120.96969 -212.19669 0 559700 -212.19799 -212.19799 0.098515343 0.92329454 -0.52189089 -0.10585762 -212.19799 0 559800 -212.19801 -212.19801 0.10573606 0.51937976 0.016978665 -0.21915025 -212.19801 0 559900 -212.19801 -212.19801 0.17010351 0.35705755 -0.061108734 0.2143617 -212.19801 0 560000 -212.19801 -212.19801 -0.019046805 -0.011762796 -0.003154387 -0.042223233 -212.19801 0 560100 -212.19801 -212.19801 8.0892813e-05 4.49806e-05 0.00010098151 9.6716326e-05 -212.19801 0 560200 -212.19801 -212.19801 -1.4360409e-08 -2.8637155e-07 -3.6306988e-08 2.7959731e-07 -212.19801 0 560300 -212.19801 -212.19801 -7.2434952e-09 -2.1644276e-07 5.2967247e-08 1.4174502e-07 -212.19801 0 560400 -212.19801 -212.19801 3.3826207e-09 5.4508001e-09 1.9184287e-09 2.7786335e-09 -212.19801 0 560435 -212.19801 -212.19801 -1.0037045e-09 -1.6912234e-08 -9.6200899e-10 1.4863129e-08 -212.19801 0 Loop time of 25.3207 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.196687984 -212.198013135 -212.198013135 Force two-norm initial, final = 0.476097 7.17343e-11 Force max component initial, final = 0.37906 5.30201e-11 Final line search alpha, max atom move = 1 5.30201e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.022 | 23.022 | 23.022 | 0.0 | 90.92 Neigh | 0.83329 | 0.83329 | 0.83329 | 0.0 | 3.29 Comm | 0.44161 | 0.44161 | 0.44161 | 0.0 | 1.74 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.07 Other | | 1.005 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 560435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560435 -212.1462 -212.1462 20.211638 -82.469625 21.166168 121.93837 -212.1462 0 560500 -212.14742 -212.14742 -0.46312661 -0.44301869 -0.82986018 -0.11650098 -212.14742 0 560600 -212.14746 -212.14746 0.10981761 0.040170438 0.11008714 0.17919525 -212.14746 0 560700 -212.14746 -212.14746 0.10441997 0.065363164 0.17832775 0.069568995 -212.14746 0 560800 -212.14746 -212.14746 0.031193875 0.24383537 -0.42146076 0.27120702 -212.14746 0 560900 -212.14746 -212.14746 -0.018042981 -0.013727399 -0.026187786 -0.014213757 -212.14746 0 561000 -212.14746 -212.14746 -0.0097470846 -0.00012952133 -0.012303501 -0.016808231 -212.14746 0 561100 -212.14746 -212.14746 -0.0004897306 0.00048233097 -0.00079710151 -0.0011544213 -212.14746 0 561200 -212.14746 -212.14746 3.1123435e-06 1.3803352e-06 7.0758199e-06 8.8087532e-07 -212.14746 0 561300 -212.14746 -212.14746 3.6896292e-09 -1.3044236e-08 8.2435555e-09 1.5869568e-08 -212.14746 0 561400 -212.14746 -212.14746 -1.1019937e-08 -1.2326198e-08 -1.818529e-08 -2.5483215e-09 -212.14746 0 561446 -212.14746 -212.14746 -5.6443437e-10 -1.224027e-09 -4.3627101e-10 -3.3005055e-11 -212.14746 0 Loop time of 31.4697 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.146204862 -212.147457513 -212.147457513 Force two-norm initial, final = 0.473339 6.54209e-12 Force max component initial, final = 0.382154 3.83785e-12 Final line search alpha, max atom move = 1 3.83785e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.035 | 29.035 | 29.035 | 0.0 | 92.26 Neigh | 0.54375 | 0.54375 | 0.54375 | 0.0 | 1.73 Comm | 0.40095 | 0.40095 | 0.40095 | 0.0 | 1.27 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.07 Modify | 0.0028751 | 0.0028751 | 0.0028751 | 0.0 | 0.01 Other | | 1.467 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 561446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561446 -212.10036 -212.10036 19.827931 -73.457168 20.3245 112.61646 -212.10036 0 561500 -212.10138 -212.10138 5.0748972 12.502641 2.5787693 0.14328078 -212.10138 0 561600 -212.10141 -212.10141 0.52961663 1.810852 -1.0477351 0.82573303 -212.10141 0 561700 -212.10142 -212.10142 0.41700511 -0.28824313 1.7464176 -0.20715911 -212.10142 0 561800 -212.10142 -212.10142 -0.053312508 -0.0316658 -0.067962228 -0.060309497 -212.10142 0 561900 -212.10142 -212.10142 0.0068377261 -0.0099976255 0.0068034869 0.023707317 -212.10142 0 562000 -212.10142 -212.10142 0.0012955357 0.0022107939 0.0013040346 0.00037177845 -212.10142 0 562100 -212.10142 -212.10142 0.00081609436 0.0010282655 0.0014585956 -3.8578021e-05 -212.10142 0 562101 -212.10142 -212.10142 -0.0028487941 -0.0031224557 -0.00020231348 -0.0052216132 -212.10142 0 Loop time of 20.7972 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 = -212.100364331 -212.101421088 -212.101421088 Force two-norm initial, final = 0.432854 1.9891e-05 Force max component initial, final = 0.352992 1.63646e-05 Final line search alpha, max atom move = 1 1.63646e-05 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.06 | 19.06 | 19.06 | 0.0 | 91.65 Neigh | 0.58392 | 0.58392 | 0.58392 | 0.0 | 2.81 Comm | 0.40704 | 0.40704 | 0.40704 | 0.0 | 1.96 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.10 Modify | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 0.01 Other | | 0.724 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 562101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562101 -212.06172 -212.06172 14.684535 -64.379892 16.656101 91.777397 -212.06172 0 562200 -212.06245 -212.06245 -1.2705469 -1.9794205 -0.41471144 -1.4175086 -212.06245 0 562300 -212.06246 -212.06246 0.13095198 0.33294819 -0.32044832 0.38035606 -212.06246 0 562400 -212.06246 -212.06246 0.015436359 -0.24409366 0.32550552 -0.035102785 -212.06246 0 562500 -212.06246 -212.06246 0.064985897 -0.032229422 0.12893113 0.098255987 -212.06246 0 562600 -212.06246 -212.06246 -0.0011155611 -3.7140376e-06 -0.039297402 0.035954432 -212.06246 0 562700 -212.06246 -212.06246 -0.026771041 -0.049834919 -0.021002841 -0.0094753642 -212.06246 0 562800 -212.06246 -212.06246 0.01490378 -0.0012751614 0.015758658 0.030227842 -212.06246 0 562900 -212.06246 -212.06246 0.023782068 0.019102732 0.016303254 0.035940218 -212.06246 0 562962 -212.06246 -212.06246 0.00037907548 2.1207952e-05 -0.00093470751 0.002050726 -212.06246 0 Loop time of 26.8165 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 = -212.061716303 -212.062461918 -212.062461918 Force two-norm initial, final = 0.360927 1.04779e-05 Force max component initial, final = 0.287718 6.4282e-06 Final line search alpha, max atom move = 1 6.4282e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.868 | 24.868 | 24.868 | 0.0 | 92.73 Neigh | 0.33418 | 0.33418 | 0.33418 | 0.0 | 1.25 Comm | 0.38832 | 0.38832 | 0.38832 | 0.0 | 1.45 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0025418 | 0.0025418 | 0.0025418 | 0.0 | 0.01 Other | | 1.223 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 562962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562962 -212.03192 -212.03192 12.657154 -47.024088 12.769384 72.226166 -212.03192 0 563000 -212.03233 -212.03233 -5.2239634 -4.2382267 -10.729763 -0.70390108 -212.03233 0 563100 -212.03236 -212.03236 0.086525716 -0.2071032 0.19725707 0.26942328 -212.03236 0 563200 -212.03236 -212.03236 0.0087505306 0.038287403 0.0091016991 -0.02113751 -212.03236 0 563300 -212.03236 -212.03236 0.0063733897 0.015402632 0.0044639997 -0.00074646215 -212.03236 0 563400 -212.03236 -212.03236 -0.031320714 -0.087403664 0.01409041 -0.020648889 -212.03236 0 563488 -212.03236 -212.03236 0.00020414896 0.00028097017 0.00030924674 2.2229977e-05 -212.03236 0 Loop time of 16.395 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.031918903 -212.032362768 -212.032362768 Force two-norm initial, final = 0.277586 1.54526e-06 Force max component initial, final = 0.226455 9.69624e-07 Final line search alpha, max atom move = 1 9.69624e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.046 | 15.046 | 15.046 | 0.0 | 91.77 Neigh | 0.35174 | 0.35174 | 0.35174 | 0.0 | 2.15 Comm | 0.28992 | 0.28992 | 0.28992 | 0.0 | 1.77 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.13 Other | | 0.6855 | | | 4.18 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: 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 = 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 : 563488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563488 -212.01225 -212.01225 8.0547121 -30.802042 7.9853056 46.980873 -212.01225 0 563500 -212.0124 -212.0124 -4.2400009 -8.6808535 9.7463652 -13.785514 -212.0124 0 563600 -212.01244 -212.01244 -0.27529278 -1.3356737 0.56043713 -0.050641798 -212.01244 0 563700 -212.01244 -212.01244 -0.026370443 -0.099748627 0.2401074 -0.2194701 -212.01244 0 563800 -212.01244 -212.01244 0.0283981 0.11005186 0.0031227673 -0.027980329 -212.01244 0 563900 -212.01244 -212.01244 -0.0045631262 -0.017210977 -0.03013152 0.033653118 -212.01244 0 564000 -212.01244 -212.01244 -4.5837238e-05 0.0013290134 0.0032816741 -0.0047481993 -212.01244 0 564040 -212.01244 -212.01244 -0.00042573735 0.00014540976 -0.001049393 -0.00037322876 -212.01244 0 Loop time of 17.035 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.012245453 -212.012436465 -212.012436465 Force two-norm initial, final = 0.180956 3.52697e-06 Force max component initial, final = 0.147317 3.29061e-06 Final line search alpha, max atom move = 1 3.29061e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.963 | 15.963 | 15.963 | 0.0 | 93.71 Neigh | 0.17057 | 0.17057 | 0.17057 | 0.0 | 1.00 Comm | 0.26545 | 0.26545 | 0.26545 | 0.0 | 1.56 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.017795 | 0.017795 | 0.017795 | 0.0 | 0.10 Other | | 0.6177 | | | 3.63 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: 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 = 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 : 564040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564040 -212.00339 -212.00339 5.8803468 -11.633075 4.2001139 25.074001 -212.00339 0 564100 -212.00344 -212.00344 -0.2500578 0.87911369 0.63506397 -2.2643511 -212.00344 0 564200 -212.00344 -212.00344 0.23842781 0.017769708 0.29822086 0.39929287 -212.00344 0 564300 -212.00344 -212.00344 -0.25828086 -0.43751947 -0.47136978 0.13404668 -212.00344 0 564400 -212.00344 -212.00344 -0.047331879 0.10688526 -0.34600999 0.097129087 -212.00344 0 564500 -212.00344 -212.00344 0.00058107028 0.00052482508 0.00072944583 0.00048893992 -212.00344 0 564600 -212.00344 -212.00344 8.4129946e-06 3.9053381e-06 1.821824e-05 3.1154059e-06 -212.00344 0 564690 -212.00344 -212.00344 -5.1639645e-08 3.4850772e-07 4.2085765e-07 -9.2428431e-07 -212.00344 0 Loop time of 19.8034 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.003391628 -212.003441305 -212.003441305 Force two-norm initial, final = 0.0891139 4.20808e-09 Force max component initial, final = 0.078629 2.89839e-09 Final line search alpha, max atom move = 1 2.89839e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.755 | 18.755 | 18.755 | 0.0 | 94.71 Neigh | 0.042562 | 0.042562 | 0.042562 | 0.0 | 0.21 Comm | 0.26185 | 0.26185 | 0.26185 | 0.0 | 1.32 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.01 Other | | 0.7418 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 564690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564690 -212.00574 -212.00574 -1.1226768 1.3411715 0.61475319 -5.323955 -212.00574 0 564700 -212.00574 -212.00574 0.2849107 0.50137478 -1.238207 1.5915643 -212.00574 0 564800 -212.00574 -212.00574 0.023846316 0.083591521 0.032639244 -0.044691817 -212.00574 0 564900 -212.00574 -212.00574 0.0013299712 -0.13730308 0.060837638 0.08045535 -212.00574 0 565000 -212.00574 -212.00574 0.00021162695 0.01977676 -0.030608023 0.011466144 -212.00574 0 565100 -212.00574 -212.00574 0.0093841806 0.012964281 -0.00052493509 0.015713196 -212.00574 0 565200 -212.00574 -212.00574 2.7054764e-07 1.7872658e-06 -5.3070074e-07 -4.4492213e-07 -212.00574 0 565300 -212.00574 -212.00574 3.0370619e-08 -2.9059857e-07 -4.3317733e-07 8.1488776e-07 -212.00574 0 565400 -212.00574 -212.00574 -1.0439361e-08 -5.604369e-08 1.9374183e-08 5.3514251e-09 -212.00574 0 565500 -212.00574 -212.00574 6.7807432e-10 2.3110862e-11 1.6296527e-09 3.8145937e-10 -212.00574 0 565549 -212.00574 -212.00574 -1.8919658e-10 -3.9134455e-10 2.6265114e-10 -4.3889633e-10 -212.00574 0 Loop time of 26.123 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 = -212.005736279 -212.005743133 -212.005743133 Force two-norm initial, final = 0.0183836 2.80464e-12 Force max component initial, final = 0.016696 1.37639e-12 Final line search alpha, max atom move = 1 1.37639e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.547 | 24.547 | 24.547 | 0.0 | 93.97 Neigh | 0.043461 | 0.043461 | 0.043461 | 0.0 | 0.17 Comm | 0.25753 | 0.25753 | 0.25753 | 0.0 | 0.99 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 0.01 Other | | 1.273 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 565549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565549 -212.01917 -212.01917 -5.3079834 18.796648 -3.8422656 -30.878332 -212.01917 0 565600 -212.01925 -212.01925 -0.4912222 -0.59656622 -0.087032689 -0.79006769 -212.01925 0 565700 -212.01925 -212.01925 -0.21758983 0.80223455 -0.48746558 -0.96753844 -212.01925 0 565800 -212.01925 -212.01925 -0.16582228 -0.12529621 -0.39052066 0.018350042 -212.01925 0 565900 -212.01925 -212.01925 -0.1282292 -0.25314609 -0.20064423 0.06910271 -212.01925 0 566000 -212.01925 -212.01925 -0.0026938393 0.04972849 -0.046218045 -0.011591963 -212.01925 0 566100 -212.01925 -212.01925 -0.00095685295 0.00097472055 0.0050676124 -0.0089128918 -212.01925 0 566200 -212.01925 -212.01925 0.0035056965 0.00099172632 0.0040959548 0.0054294085 -212.01925 0 566300 -212.01925 -212.01925 1.009944e-05 0.00015995222 0.00014537495 -0.00027502885 -212.01925 0 566314 -212.01925 -212.01925 -3.18686e-06 1.4024409e-05 -1.7582207e-05 -6.0027827e-06 -212.01925 0 Loop time of 23.3529 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.019165947 -212.019254352 -212.019254352 Force two-norm initial, final = 0.116083 3.49492e-07 Force max component initial, final = 0.0968339 7.63166e-08 Final line search alpha, max atom move = 0.5 3.81583e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.864 | 21.864 | 21.864 | 0.0 | 93.62 Neigh | 0.1366 | 0.1366 | 0.1366 | 0.0 | 0.58 Comm | 0.39325 | 0.39325 | 0.39325 | 0.0 | 1.68 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 0.01 Other | | 0.957 | | | 4.10 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: 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 = 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 : 566314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566314 -212.04312 -212.04312 -9.5235792 35.934187 -9.6265255 -54.8784 -212.04312 0 566400 -212.04339 -212.04339 0.15837101 0.34536465 -0.55972308 0.68947146 -212.04339 0 566500 -212.04339 -212.04339 0.4323634 0.4678509 0.13542783 0.69381147 -212.04339 0 566600 -212.04339 -212.04339 -0.024167572 0.0075726444 -0.041898339 -0.038177021 -212.04339 0 566700 -212.04339 -212.04339 -0.0027015587 -0.0045007947 -0.0008997212 -0.0027041603 -212.04339 0 566800 -212.04339 -212.04339 -4.1375106e-07 5.5756432e-06 8.9355141e-06 -1.575241e-05 -212.04339 0 566900 -212.04339 -212.04339 -7.6097871e-09 5.0615837e-10 -1.7734861e-08 -5.6006583e-09 -212.04339 0 567000 -212.04339 -212.04339 -1.2272139e-09 -7.7326957e-10 1.0935514e-09 -4.0019235e-09 -212.04339 0 567100 -212.04339 -212.04339 5.0091721e-10 1.6126868e-09 -4.7237371e-10 3.6243851e-10 -212.04339 0 567105 -212.04339 -212.04339 -3.3148477e-10 -4.1226229e-10 -7.238274e-10 1.4163538e-10 -212.04339 0 Loop time of 24.2895 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.043123442 -212.043391116 -212.043391116 Force two-norm initial, final = 0.211403 4.18579e-12 Force max component initial, final = 0.17209 2.26977e-12 Final line search alpha, max atom move = 1 2.26977e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.725 | 22.725 | 22.725 | 0.0 | 93.56 Neigh | 0.12854 | 0.12854 | 0.12854 | 0.0 | 0.53 Comm | 0.40189 | 0.40189 | 0.40189 | 0.0 | 1.65 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 0.01 Other | | 1.032 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 567105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567105 -212.07667 -212.07667 -16.384146 48.891285 -14.184607 -83.859115 -212.07667 0 567200 -212.07721 -212.07721 2.1376351 4.3814427 1.4394288 0.59203386 -212.07721 0 567300 -212.07722 -212.07722 -0.63623461 -0.68919547 -0.65291274 -0.56659561 -212.07722 0 567400 -212.07722 -212.07722 -0.19328623 -0.016680141 -0.2044517 -0.35872685 -212.07722 0 567500 -212.07723 -212.07723 0.15607365 0.4755592 0.50570316 -0.51304143 -212.07723 0 567600 -212.07723 -212.07723 0.02265031 0.027538818 -0.080118434 0.12053054 -212.07723 0 567700 -212.07723 -212.07723 0.0023253159 -0.0006679908 0.00037361471 0.0072703239 -212.07723 0 567800 -212.07723 -212.07723 0.00019385332 -0.00020079789 0.00033315229 0.00044920556 -212.07723 0 567869 -212.07723 -212.07723 -1.5085636e-08 -1.8536668e-07 3.7361127e-07 -2.3350149e-07 -212.07723 0 Loop time of 24.3682 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.076670391 -212.077226157 -212.077226157 Force two-norm initial, final = 0.312243 1.00347e-07 Force max component initial, final = 0.262949 2.15156e-08 Final line search alpha, max atom move = 0.5 1.07578e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.973 | 21.973 | 21.973 | 0.0 | 90.17 Neigh | 0.91622 | 0.91622 | 0.91622 | 0.0 | 3.76 Comm | 0.40166 | 0.40166 | 0.40166 | 0.0 | 1.65 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.01 Other | | 1.075 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 567869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567869 -212.11834 -212.11834 -17.401445 63.777392 -16.9969 -98.984828 -212.11834 0 567900 -212.11909 -212.11909 14.440319 13.482659 15.964998 13.873299 -212.11909 0 568000 -212.11916 -212.11916 1.1098401 2.7560146 1.1608514 -0.58734567 -212.11916 0 568100 -212.11917 -212.11917 0.45477946 -0.21047698 0.54624345 1.0285719 -212.11917 0 568200 -212.11919 -212.11919 0.29861605 1.3299465 -0.068171746 -0.36592657 -212.11919 0 568300 -212.11919 -212.11919 0.039810773 0.094441555 0.016739352 0.0082514125 -212.11919 0 568400 -212.11919 -212.11919 0.0059639856 0.0018400691 0.010509089 0.0055427986 -212.11919 0 568500 -212.11919 -212.11919 0.0091436331 0.0007041041 0.0073562566 0.019370539 -212.11919 0 568600 -212.11919 -212.11919 -0.00017190159 -7.9014213e-05 -0.00014287985 -0.00029381072 -212.11919 0 568700 -212.11919 -212.11919 6.0703047e-06 -8.1019018e-06 -7.7128538e-06 3.402567e-05 -212.11919 0 568800 -212.11919 -212.11919 1.4721474e-08 1.6521839e-07 4.2479109e-07 -5.4584506e-07 -212.11919 0 568900 -212.11919 -212.11919 -5.9464687e-10 3.8180859e-08 -4.2582381e-08 2.6175807e-09 -212.11919 0 569000 -212.11919 -212.11919 -1.5258006e-10 1.0672485e-09 1.5005784e-09 -3.0255672e-09 -212.11919 0 569100 -212.11919 -212.11919 -3.1579254e-09 -2.6942157e-09 -5.3460748e-09 -1.4334857e-09 -212.11919 0 569200 -212.11919 -212.11919 1.4887363e-09 1.5658248e-10 5.563344e-10 3.753292e-09 -212.11919 0 569252 -212.11919 -212.11919 5.7164004e-11 -3.9908989e-10 6.2510347e-10 -5.4521565e-11 -212.11919 0 Loop time of 42.7739 on 1 procs for 1383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.118341249 -212.119187472 -212.119187472 Force two-norm initial, final = 0.378789 3.07533e-12 Force max component initial, final = 0.31034 1.95977e-12 Final line search alpha, max atom move = 1 1.95977e-12 Iterations, force evaluations = 1383 2765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.42 | 39.42 | 39.42 | 0.0 | 92.16 Neigh | 0.78489 | 0.78489 | 0.78489 | 0.0 | 1.83 Comm | 0.80703 | 0.80703 | 0.80703 | 0.0 | 1.89 Output | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.00 Modify | 0.0033195 | 0.0033195 | 0.0033195 | 0.0 | 0.01 Other | | 1.758 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 569252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569252 -212.16612 -212.16612 -18.287356 73.037585 -19.305429 -108.59423 -212.16612 0 569300 -212.16715 -212.16715 2.9387546 0.29675554 3.5831026 4.9364058 -212.16715 0 569400 -212.16722 -212.16722 -0.6747381 -3.6795523 2.2771752 -0.62183722 -212.16722 0 569500 -212.16722 -212.16722 -0.094882983 0.21683865 -0.22380263 -0.27768498 -212.16722 0 569600 -212.16722 -212.16722 -0.12214442 -0.076217406 -0.31276933 0.022553474 -212.16722 0 569700 -212.16722 -212.16722 -0.022794688 -0.023002836 -0.028936897 -0.016444332 -212.16722 0 569800 -212.16722 -212.16722 0.0073069416 0.007684282 0.0094616203 0.0047749225 -212.16722 0 569900 -212.16722 -212.16722 0.0014961688 0.003058733 0.0036594753 -0.002229702 -212.16722 0 570000 -212.16722 -212.16722 1.8328312e-06 2.3970431e-05 -5.3735515e-06 -1.3098386e-05 -212.16722 0 570090 -212.16722 -212.16722 3.3760141e-08 2.4915365e-08 3.3659302e-08 4.2705757e-08 -212.16722 0 Loop time of 26.2152 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.166122086 -212.167219844 -212.167219844 Force two-norm initial, final = 0.421383 1.51848e-09 Force max component initial, final = 0.340418 4.02071e-10 Final line search alpha, max atom move = 0.5 2.01035e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.959 | 23.959 | 23.959 | 0.0 | 91.39 Neigh | 0.49057 | 0.49057 | 0.49057 | 0.0 | 1.87 Comm | 0.52554 | 0.52554 | 0.52554 | 0.0 | 2.00 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.01 Other | | 1.238 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 570090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570090 -212.21729 -212.21729 -19.490895 79.114349 -22.124341 -115.46269 -212.21729 0 570100 -212.2182 -212.2182 -44.89111 -3.6945014 -51.221559 -79.757269 -212.2182 0 570200 -212.2185 -212.2185 -2.2272949 -1.2060755 -3.5317705 -1.9440388 -212.2185 0 570300 -212.21854 -212.21854 -0.56143933 -1.0365325 -0.47396919 -0.17381636 -212.21854 0 570400 -212.21854 -212.21854 0.023433652 0.055677123 0.045968703 -0.031344871 -212.21854 0 570500 -212.21854 -212.21854 0.011223281 0.02329535 -0.0026901107 0.013064602 -212.21854 0 570600 -212.21854 -212.21854 -4.6494712e-05 0.00017335974 0.0005998708 -0.00091271468 -212.21854 0 570700 -212.21854 -212.21854 0.00029439399 0.00089467614 -0.0012396738 0.0012281796 -212.21854 0 570792 -212.21854 -212.21854 -1.8876807e-05 -2.6947875e-05 -7.9231717e-05 4.9549172e-05 -212.21854 0 Loop time of 22.658 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.217292087 -212.218541297 -212.218541297 Force two-norm initial, final = 0.451272 6.20106e-07 Force max component initial, final = 0.361891 2.48333e-07 Final line search alpha, max atom move = 1 2.48333e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.21 | 20.21 | 20.21 | 0.0 | 89.20 Neigh | 1.3296 | 1.3296 | 1.3296 | 0.0 | 5.87 Comm | 0.35151 | 0.35151 | 0.35151 | 0.0 | 1.55 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.01 Other | | 0.7649 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 158 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 : 570792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570792 -212.26852 -212.26852 -24.379539 74.243233 -24.694801 -122.68705 -212.26852 0 570800 -212.26937 -212.26937 -2.5901963 0.81150663 -13.279434 4.6973384 -212.26937 0 570900 -212.26981 -212.26981 0.46981855 0.94173109 0.99909241 -0.53136784 -212.26981 0 571000 -212.26981 -212.26981 -0.2167267 0.13089817 -0.070098315 -0.71097994 -212.26981 0 571100 -212.26982 -212.26982 -0.23129346 -0.47697537 -0.68768072 0.47077571 -212.26982 0 571200 -212.26983 -212.26983 0.0025285821 -0.17278473 -0.014852212 0.19522269 -212.26983 0 571300 -212.26983 -212.26983 0.039484045 0.19377998 0.017399292 -0.092727133 -212.26983 0 571400 -212.26983 -212.26983 -0.016897925 -0.041552318 0.074120859 -0.083262315 -212.26983 0 571500 -212.26983 -212.26983 -0.0012888436 0.021916165 -0.020515096 -0.0052676002 -212.26983 0 571600 -212.26983 -212.26983 0.00086942791 -0.0060057618 -0.001956484 0.01057053 -212.26983 0 571700 -212.26983 -212.26983 -3.3912171e-06 -4.6348976e-06 -2.8220662e-06 -2.7166874e-06 -212.26983 0 571800 -212.26983 -212.26983 1.6461486e-08 3.407845e-08 -2.5898849e-08 4.1204857e-08 -212.26983 0 571819 -212.26983 -212.26983 -2.067597e-09 1.5592281e-09 -4.2569584e-09 -3.5050608e-09 -212.26983 0 Loop time of 31.8637 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 = -212.268524969 -212.269826029 -212.269826029 Force two-norm initial, final = 0.462984 2.72181e-11 Force max component initial, final = 0.384477 1.33402e-11 Final line search alpha, max atom move = 1 1.33402e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.515 | 29.515 | 29.515 | 0.0 | 92.63 Neigh | 0.61268 | 0.61268 | 0.61268 | 0.0 | 1.92 Comm | 0.37157 | 0.37157 | 0.37157 | 0.0 | 1.17 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0024896 | 0.0024896 | 0.0024896 | 0.0 | 0.01 Other | | 1.361 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 571819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571819 -212.31599 -212.31599 -19.867071 72.566836 -22.002189 -110.16586 -212.31599 0 571900 -212.31709 -212.31709 0.75924138 0.56290994 1.167388 0.54742622 -212.31709 0 572000 -212.3171 -212.3171 -0.12836766 0.06454791 -0.40155765 -0.04809324 -212.3171 0 572100 -212.3171 -212.3171 0.004329706 -0.98885478 -0.14925687 1.1511008 -212.3171 0 572200 -212.31711 -212.31711 0.050735278 0.073718756 0.017004568 0.061482511 -212.31711 0 572300 -212.31711 -212.31711 0.0015887408 -4.5316246e-05 0.0036099998 0.0012015389 -212.31711 0 572400 -212.31711 -212.31711 0.00019443845 0.00031173171 -0.00017770635 0.00044928998 -212.31711 0 572500 -212.31711 -212.31711 4.9355784e-05 -0.00011382168 0.00025013924 1.1749795e-05 -212.31711 0 572600 -212.31711 -212.31711 -3.1830666e-10 1.0647112e-07 -1.4202834e-07 3.4602297e-08 -212.31711 0 572700 -212.31711 -212.31711 -3.47358e-10 -3.6011024e-10 -3.9770829e-10 -2.8425548e-10 -212.31711 0 572789 -212.31711 -212.31711 -4.6541586e-10 -1.0993633e-09 -1.5981799e-09 1.3012956e-09 -212.31711 0 Loop time of 30.1302 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 = -212.315994047 -212.317105618 -212.317105618 Force two-norm initial, final = 0.425455 7.55513e-12 Force max component initial, final = 0.345179 5.00754e-12 Final line search alpha, max atom move = 1 5.00754e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.509 | 27.509 | 27.509 | 0.0 | 91.30 Neigh | 0.94793 | 0.94793 | 0.94793 | 0.0 | 3.15 Comm | 0.49273 | 0.49273 | 0.49273 | 0.0 | 1.64 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0023751 | 0.0023751 | 0.0023751 | 0.0 | 0.01 Other | | 1.178 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 572789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572789 -212.35536 -212.35536 -15.546291 62.98583 -19.497195 -90.127508 -212.35536 0 572800 -212.35594 -212.35594 1.3158356 14.800306 8.3870978 -19.239896 -212.35594 0 572900 -212.3561 -212.3561 -1.1592627 -1.5786841 -2.3457406 0.44663663 -212.3561 0 573000 -212.35612 -212.35612 0.13776726 0.26785837 0.47956892 -0.33412551 -212.35612 0 573100 -212.35612 -212.35612 0.10133663 -0.35886752 0.39416949 0.26870793 -212.35612 0 573200 -212.35612 -212.35612 -0.00050384438 -0.0043112411 0.011907619 -0.0091079115 -212.35612 0 573300 -212.35612 -212.35612 0.0010392582 -0.001041888 0.002312152 0.0018475104 -212.35612 0 573400 -212.35612 -212.35612 -2.8873365e-05 2.1142622e-05 6.8872912e-06 -0.00011465001 -212.35612 0 573500 -212.35612 -212.35612 7.0160277e-06 7.0713226e-06 7.0368792e-06 6.9398813e-06 -212.35612 0 573600 -212.35612 -212.35612 3.6192456e-08 1.107891e-07 -2.4925307e-08 2.2713579e-08 -212.35612 0 573668 -212.35612 -212.35612 1.7427548e-09 8.1854862e-10 -3.2098533e-10 4.730701e-09 -212.35612 0 Loop time of 27.4068 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 = -212.355358639 -212.356120449 -212.356120449 Force two-norm initial, final = 0.355113 1.82747e-11 Force max component initial, final = 0.282352 1.48227e-11 Final line search alpha, max atom move = 1 1.48227e-11 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.762 | 24.762 | 24.762 | 0.0 | 90.35 Neigh | 0.86768 | 0.86768 | 0.86768 | 0.0 | 3.17 Comm | 0.54406 | 0.54406 | 0.54406 | 0.0 | 1.99 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 0.01 Other | | 1.231 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 573668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573668 -212.38251 -212.38251 -12.720425 46.187681 -14.353766 -69.995188 -212.38251 0 573700 -212.38287 -212.38287 0.59910389 2.9962809 -0.2448303 -0.95413894 -212.38287 0 573800 -212.3829 -212.3829 0.60298332 1.4033734 -0.47992447 0.88550104 -212.3829 0 573900 -212.38291 -212.38291 -0.53724723 -0.11677717 -1.0704282 -0.42453634 -212.38291 0 574000 -212.38291 -212.38291 -0.60973788 -0.3977185 -0.77234501 -0.65915012 -212.38291 0 574100 -212.38291 -212.38291 -0.015983744 0.066439496 -0.030955525 -0.083435203 -212.38291 0 574200 -212.38291 -212.38291 -9.7261476e-05 8.5333652e-06 0.00095617112 -0.0012564889 -212.38291 0 574300 -212.38291 -212.38291 -0.0011906525 -0.0010853435 -0.00025175641 -0.0022348575 -212.38291 0 574400 -212.38291 -212.38291 -1.0846826e-05 3.6579125e-05 -2.9366108e-05 -3.9753496e-05 -212.38291 0 574500 -212.38291 -212.38291 2.1348655e-08 3.9711505e-08 -8.8096981e-09 3.3144159e-08 -212.38291 0 574554 -212.38291 -212.38291 2.5105919e-09 1.904402e-09 3.8128469e-09 1.8145269e-09 -212.38291 0 Loop time of 27.7721 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 = -212.382511726 -212.382912298 -212.382912298 Force two-norm initial, final = 0.269908 2.03504e-11 Force max component initial, final = 0.219259 1.19438e-11 Final line search alpha, max atom move = 1 1.19438e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.634 | 25.634 | 25.634 | 0.0 | 92.30 Neigh | 0.52265 | 0.52265 | 0.52265 | 0.0 | 1.88 Comm | 0.5136 | 0.5136 | 0.5136 | 0.0 | 1.85 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.01 Other | | 1.099 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574554 -212.39434 -212.39434 -4.0268643 26.615659 -11.839369 -26.856882 -212.39434 0 574600 -212.39442 -212.39442 -0.16789714 -1.4857404 1.5208651 -0.53881618 -212.39442 0 574700 -212.39442 -212.39442 0.35262434 0.78623799 -0.097149796 0.36878482 -212.39442 0 574800 -212.39443 -212.39443 -0.31475703 -0.60425575 0.11415872 -0.45417407 -212.39443 0 574900 -212.39443 -212.39443 0.13053378 0.11646973 0.24490644 0.030225174 -212.39443 0 575000 -212.39443 -212.39443 0.12976082 0.26735618 0.24990168 -0.1279754 -212.39443 0 575100 -212.39443 -212.39443 0.0028701042 -0.022523388 0.0078393924 0.023294308 -212.39443 0 575200 -212.39443 -212.39443 0.00044369836 -0.0013298442 0.0020014432 0.00065949612 -212.39443 0 575219 -212.39443 -212.39443 -0.0042701319 -0.0025792847 -0.0060541574 -0.0041769535 -212.39443 0 Loop time of 20.5648 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 = -212.394344119 -212.394425992 -212.394425992 Force two-norm initial, final = 0.125634 2.77438e-05 Force max component initial, final = 0.0841217 1.89638e-05 Final line search alpha, max atom move = 1 1.89638e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.924 | 18.924 | 18.924 | 0.0 | 92.02 Neigh | 0.37541 | 0.37541 | 0.37541 | 0.0 | 1.83 Comm | 0.35605 | 0.35605 | 0.35605 | 0.0 | 1.73 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.01 Other | | 0.907 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 575219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575219 -212.38893 -212.38893 2.4046353 1.442526 -6.6419244 12.413304 -212.38893 0 575300 -212.38896 -212.38896 0.42061605 -0.074432858 0.37086929 0.96541172 -212.38896 0 575400 -212.38896 -212.38896 -0.13771321 -0.2992654 -0.19781174 0.083937523 -212.38896 0 575500 -212.38896 -212.38896 0.18753792 -0.016795478 0.61980786 -0.040398634 -212.38896 0 575600 -212.38896 -212.38896 -0.19451733 -0.69813111 0.3503989 -0.23581976 -212.38896 0 575700 -212.38896 -212.38896 -0.014821602 0.002250453 -0.031086352 -0.015628908 -212.38896 0 575800 -212.38896 -212.38896 -0.026527146 0.063550405 -0.10426318 -0.038868658 -212.38896 0 575900 -212.38896 -212.38896 0.006958935 0.0074677956 0.0077424804 0.005666529 -212.38896 0 575966 -212.38896 -212.38896 -5.947728e-05 0.0040185594 -0.0025526155 -0.0016443757 -212.38896 0 Loop time of 22.8909 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 = -212.388928757 -212.388959899 -212.388959899 Force two-norm initial, final = 0.0458314 1.59261e-05 Force max component initial, final = 0.0388802 1.25868e-05 Final line search alpha, max atom move = 1 1.25868e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.529 | 21.529 | 21.529 | 0.0 | 94.05 Neigh | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.44 Comm | 0.24249 | 0.24249 | 0.24249 | 0.0 | 1.06 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.01 Other | | 1.016 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 575966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575966 -212.36663 -212.36663 10.68055 -22.263575 -1.2587195 55.563944 -212.36663 0 576000 -212.36687 -212.36687 0.35717336 -0.16894656 1.0207079 0.21975872 -212.36687 0 576100 -212.36689 -212.36689 -0.13253343 0.19988331 0.027407046 -0.62489065 -212.36689 0 576200 -212.36689 -212.36689 -0.18938455 -0.31666416 0.084197883 -0.33568738 -212.36689 0 576300 -212.36689 -212.36689 -0.010198173 0.003629476 0.0048780812 -0.039102077 -212.36689 0 576400 -212.36689 -212.36689 -0.0023017687 -0.008113747 0.0014956359 -0.00028719491 -212.36689 0 576500 -212.36689 -212.36689 0.00088649238 0.00015051749 0.0027011421 -0.00019218245 -212.36689 0 576563 -212.36689 -212.36689 1.6088339e-05 0.0010902781 -9.200277e-05 -0.00095001026 -212.36689 0 Loop time of 18.4981 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 = -212.36662575 -212.366888369 -212.366888369 Force two-norm initial, final = 0.19096 4.54589e-06 Force max component initial, final = 0.174037 3.41556e-06 Final line search alpha, max atom move = 1 3.41556e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.94 | 16.94 | 16.94 | 0.0 | 91.58 Neigh | 0.4963 | 0.4963 | 0.4963 | 0.0 | 2.68 Comm | 0.24101 | 0.24101 | 0.24101 | 0.0 | 1.30 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.01 Other | | 0.8187 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 576563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576563 -212.32956 -212.32956 17.074883 -42.942172 2.0231481 92.143672 -212.32956 0 576600 -212.3302 -212.3302 -3.6922106 -6.9963096 -7.2197052 3.1393831 -212.3302 0 576700 -212.33026 -212.33026 0.1097262 0.19348617 0.1520742 -0.016381783 -212.33026 0 576800 -212.33026 -212.33026 0.011751904 -0.096720739 0.054019024 0.077957427 -212.33026 0 576900 -212.33026 -212.33026 -0.03641924 0.16573322 -0.081237829 -0.19375311 -212.33026 0 577000 -212.33026 -212.33026 0.00027993974 0.0023526715 -0.00075109166 -0.00076176063 -212.33026 0 577100 -212.33026 -212.33026 -5.2181528e-05 -5.6268602e-05 -0.00021531558 0.0001150396 -212.33026 0 577200 -212.33026 -212.33026 3.6630646e-06 4.9762201e-06 3.2525163e-06 2.7604572e-06 -212.33026 0 577300 -212.33026 -212.33026 4.7330739e-07 4.5953914e-07 3.3236505e-07 6.2801799e-07 -212.33026 0 577400 -212.33026 -212.33026 -1.3435517e-08 -3.6500029e-08 2.4428652e-09 -6.2493863e-09 -212.33026 0 577500 -212.33026 -212.33026 -1.3997155e-09 -2.3945225e-09 -6.3641458e-10 -1.1682094e-09 -212.33026 0 577600 -212.33026 -212.33026 5.6327155e-10 2.4554487e-11 1.5015962e-09 1.6366393e-10 -212.33026 0 577700 -212.33026 -212.33026 -7.9224955e-10 -1.4186766e-09 5.4817404e-10 -1.5062461e-09 -212.33026 0 577715 -212.33026 -212.33026 5.9952862e-10 4.7152075e-10 1.3276187e-09 -5.5362149e-13 -212.33026 0 Loop time of 35.6458 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 = -212.329557978 -212.330260433 -212.330260433 Force two-norm initial, final = 0.323989 4.50349e-12 Force max component initial, final = 0.288631 4.15889e-12 Final line search alpha, max atom move = 1 4.15889e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.091 | 33.091 | 33.091 | 0.0 | 92.83 Neigh | 0.57058 | 0.57058 | 0.57058 | 0.0 | 1.60 Comm | 0.47465 | 0.47465 | 0.47465 | 0.0 | 1.33 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0032785 | 0.0032785 | 0.0032785 | 0.0 | 0.01 Other | | 1.506 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 577715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577715 -212.28134 -212.28134 21.708574 -58.459972 6.8837725 116.70192 -212.28134 0 577800 -212.28249 -212.28249 0.25011894 -0.073947211 0.20710977 0.61719427 -212.28249 0 577900 -212.2825 -212.2825 0.15221867 -0.021051212 0.20669925 0.27100797 -212.2825 0 578000 -212.2825 -212.2825 0.13262891 -0.039423157 0.24007772 0.19723217 -212.2825 0 578100 -212.2825 -212.2825 -0.0004653914 0.0041443434 0.012817361 -0.018357879 -212.2825 0 578197 -212.2825 -212.2825 -3.8781527e-05 -0.00013941237 -0.00021497479 0.00023804257 -212.2825 0 Loop time of 15.1706 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.281342197 -212.282496777 -212.282496777 Force two-norm initial, final = 0.416786 3.62349e-06 Force max component initial, final = 0.3656 7.45602e-07 Final line search alpha, max atom move = 1 7.45602e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.033 | 14.033 | 14.033 | 0.0 | 92.50 Neigh | 0.34398 | 0.34398 | 0.34398 | 0.0 | 2.27 Comm | 0.31166 | 0.31166 | 0.31166 | 0.0 | 2.05 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.01 Other | | 0.4801 | | | 3.16 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: 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 = 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 : 578197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578197 -212.22618 -212.22618 23.853821 -71.669073 11.01751 132.21303 -212.22618 0 578200 -212.22638 -212.22638 -15.046101 15.516524 -86.443243 25.788415 -212.22638 0 578300 -212.22767 -212.22767 -0.11601873 0.72913346 0.056712567 -1.1339022 -212.22767 0 578400 -212.22768 -212.22768 -0.12338119 -0.22006422 -0.025987779 -0.12409156 -212.22768 0 578500 -212.22768 -212.22768 0.0028709305 0.0055442535 0.0011930155 0.0018755223 -212.22768 0 578600 -212.22768 -212.22768 -0.00053952101 -0.00052068918 -0.00054660112 -0.00055127273 -212.22768 0 578700 -212.22768 -212.22768 -1.2499387e-08 1.0376875e-07 -7.7980556e-08 -6.3286354e-08 -212.22768 0 578800 -212.22768 -212.22768 1.7373892e-09 -1.996322e-09 -8.543422e-10 8.0628318e-09 -212.22768 0 578900 -212.22768 -212.22768 -7.252707e-10 8.4732745e-10 -1.6021669e-09 -1.4209726e-09 -212.22768 0 579000 -212.22768 -212.22768 5.6347308e-10 -2.7292891e-09 1.1876471e-09 3.2320612e-09 -212.22768 0 579100 -212.22768 -212.22768 1.1899921e-10 -1.9675559e-10 -9.142181e-11 6.4517503e-10 -212.22768 0 579200 -212.22768 -212.22768 3.8435354e-10 4.5166394e-10 1.9397608e-09 -1.2383642e-09 -212.22768 0 579204 -212.22768 -212.22768 4.9145726e-11 1.5623797e-11 4.1575095e-10 -2.8393757e-10 -212.22768 0 Loop time of 31.1686 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 = -212.226178413 -212.227681918 -212.227681918 Force two-norm initial, final = 0.480843 2.03276e-12 Force max component initial, final = 0.414252 1.30271e-12 Final line search alpha, max atom move = 1 1.30271e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.687 | 28.687 | 28.687 | 0.0 | 92.04 Neigh | 0.72061 | 0.72061 | 0.72061 | 0.0 | 2.31 Comm | 0.54413 | 0.54413 | 0.54413 | 0.0 | 1.75 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.0027773 | 0.0027773 | 0.0027773 | 0.0 | 0.01 Other | | 1.214 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 579204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579204 -212.19758 -212.19758 13.018213 -2.2460317 -31.020507 72.321178 -212.19758 0 579300 -212.19801 -212.19801 -0.29840244 -1.9455264 -0.87648283 1.9268019 -212.19801 0 579400 -212.19801 -212.19801 -0.0093364056 -0.0010001062 0.060582667 -0.087591777 -212.19801 0 579500 -212.19801 -212.19801 -0.045444183 -0.087334551 -0.074821621 0.025823624 -212.19801 0 579600 -212.19801 -212.19801 -0.0014220121 -0.0014470131 -0.0015782617 -0.0012407615 -212.19801 0 579641 -212.19801 -212.19801 8.6138876e-05 0.0025485271 0.0012074596 -0.00349757 -212.19801 0 Loop time of 13.5643 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.197579041 -212.198008558 -212.198008558 Force two-norm initial, final = 0.251348 1.41072e-05 Force max component initial, final = 0.226636 1.09594e-05 Final line search alpha, max atom move = 1 1.09594e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.562 | 12.562 | 12.562 | 0.0 | 92.61 Neigh | 0.2763 | 0.2763 | 0.2763 | 0.0 | 2.04 Comm | 0.23664 | 0.23664 | 0.23664 | 0.0 | 1.74 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.16 Other | | 0.4679 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 579641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579641 -212.1345 -212.1345 24.517692 -80.769102 7.2905964 147.03158 -212.1345 0 579700 -212.13629 -212.13629 1.2262076 2.0567895 0.50177979 1.1200536 -212.13629 0 579800 -212.13635 -212.13635 0.010965951 0.19400724 -0.091396513 -0.069712872 -212.13635 0 579900 -212.13635 -212.13635 -0.0030978083 -7.6420448e-05 -0.0046226878 -0.0045943166 -212.13635 0 580000 -212.13635 -212.13635 -0.01974667 -0.018921377 -0.026629697 -0.013688936 -212.13635 0 580100 -212.13635 -212.13635 0.0014272846 0.0045101001 -0.0048176379 0.0045893917 -212.13635 0 580163 -212.13635 -212.13635 -0.0006227866 -0.00083604454 -0.002126473 0.0010941577 -212.13635 0 Loop time of 16.5879 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 = -212.134503351 -212.136347709 -212.136347709 Force two-norm initial, final = 0.535853 1.19511e-05 Force max component initial, final = 0.4608 6.66492e-06 Final line search alpha, max atom move = 1 6.66492e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.732 | 14.732 | 14.732 | 0.0 | 88.81 Neigh | 0.92667 | 0.92667 | 0.92667 | 0.0 | 5.59 Comm | 0.26408 | 0.26408 | 0.26408 | 0.0 | 1.59 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 0.664 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 580163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580163 -212.07489 -212.07489 24.200039 -79.813583 7.5728427 144.84086 -212.07489 0 580200 -212.07648 -212.07648 -2.7310801 4.5651339 -7.8431183 -4.9152558 -212.07648 0 580300 -212.07661 -212.07661 0.86968663 -1.1419913 2.4267796 1.3242716 -212.07661 0 580400 -212.07662 -212.07662 -0.15819174 -0.024556602 -0.18013206 -0.26988656 -212.07662 0 580500 -212.07662 -212.07662 -0.18136146 -0.17483435 -0.35623905 -0.013010977 -212.07662 0 580600 -212.07662 -212.07662 -0.001545974 0.0086442642 0.0057401662 -0.019022352 -212.07662 0 580700 -212.07662 -212.07662 -0.011911137 -0.0034079237 -0.0031550743 -0.029170414 -212.07662 0 580800 -212.07662 -212.07662 -0.0036878286 -0.016416726 -0.017622979 0.02297622 -212.07662 0 580900 -212.07662 -212.07662 0.016582659 0.0083468184 0.01462904 0.026772117 -212.07662 0 581000 -212.07662 -212.07662 -0.00032314336 -0.00024060135 -0.00037150182 -0.00035732691 -212.07662 0 581100 -212.07662 -212.07662 7.8338201e-05 9.8469622e-05 6.5409184e-05 7.1135795e-05 -212.07662 0 581200 -212.07662 -212.07662 -7.3372308e-07 -8.577825e-07 -7.7730123e-07 -5.6608551e-07 -212.07662 0 581300 -212.07662 -212.07662 -5.2266318e-08 -1.4218436e-07 5.3193004e-08 -6.7807598e-08 -212.07662 0 581400 -212.07662 -212.07662 1.8585558e-09 3.5595412e-09 -5.5634383e-09 7.5795644e-09 -212.07662 0 581500 -212.07662 -212.07662 -1.864457e-10 -1.5022712e-09 3.5054472e-09 -2.5625132e-09 -212.07662 0 581504 -212.07662 -212.07662 3.6629735e-10 2.3353521e-10 1.0495902e-09 -1.842334e-10 -212.07662 0 Loop time of 41.4265 on 1 procs for 1341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.074893132 -212.076615896 -212.076615896 Force two-norm initial, final = 0.528139 3.55939e-12 Force max component initial, final = 0.454019 3.29029e-12 Final line search alpha, max atom move = 1 3.29029e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.626 | 38.626 | 38.626 | 0.0 | 93.24 Neigh | 0.45423 | 0.45423 | 0.45423 | 0.0 | 1.10 Comm | 0.63676 | 0.63676 | 0.63676 | 0.0 | 1.54 Output | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.00 Modify | 0.019937 | 0.019937 | 0.019937 | 0.0 | 0.05 Other | | 1.689 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 581504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581504 -212.02044 -212.02044 23.246349 -74.108378 7.5127796 136.33465 -212.02044 0 581600 -212.02188 -212.02188 0.74980827 -0.14918997 -1.0848109 3.4834257 -212.02188 0 581700 -212.0219 -212.0219 -0.41408265 -0.46895516 -0.61050248 -0.16279031 -212.0219 0 581800 -212.0219 -212.0219 -0.056786097 -0.2097363 -0.17055355 0.20993156 -212.0219 0 581900 -212.0219 -212.0219 0.010635417 0.011366291 0.015562665 0.004977294 -212.0219 0 582000 -212.0219 -212.0219 -0.00075463934 -0.00098157228 -0.00087123241 -0.00041111334 -212.0219 0 582100 -212.0219 -212.0219 3.6437938e-06 4.325338e-05 -2.5538999e-06 -2.9768099e-05 -212.0219 0 582200 -212.0219 -212.0219 6.6560601e-06 1.3143227e-05 2.8843405e-06 3.9406126e-06 -212.0219 0 582300 -212.0219 -212.0219 -8.1292849e-09 -2.3276829e-08 -4.373336e-09 3.26231e-09 -212.0219 0 582400 -212.0219 -212.0219 -8.317895e-10 -3.1850818e-09 -1.6784602e-09 2.3681735e-09 -212.0219 0 582496 -212.0219 -212.0219 -4.3268052e-10 7.4037126e-10 3.7849001e-10 -2.4169028e-09 -212.0219 0 Loop time of 30.7773 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 = -212.020444649 -212.021897534 -212.021897534 Force two-norm initial, final = 0.495346 8.14689e-12 Force max component initial, final = 0.427434 7.57623e-12 Final line search alpha, max atom move = 1 7.57623e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.243 | 28.243 | 28.243 | 0.0 | 91.77 Neigh | 0.61476 | 0.61476 | 0.61476 | 0.0 | 2.00 Comm | 0.40574 | 0.40574 | 0.40574 | 0.0 | 1.32 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.002568 | 0.002568 | 0.002568 | 0.0 | 0.01 Other | | 1.511 | | | 4.91 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: 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 = 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 : 582496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582496 -211.9736 -211.9736 21.470475 -64.395322 7.9744773 120.83227 -211.9736 0 582500 -211.97427 -211.97427 7.2558778 52.768927 -65.924823 34.923529 -211.97427 0 582600 -211.97469 -211.97469 -3.5491973 -5.9900345 -2.20316 -2.4543975 -211.97469 0 582700 -211.9747 -211.9747 -0.083199532 -0.20386355 -0.16960988 0.12387483 -211.9747 0 582800 -211.9747 -211.9747 -0.13487655 0.0080365887 -0.073431882 -0.33923435 -211.9747 0 582900 -211.9747 -211.9747 -0.0028491389 -0.23450831 -0.045857977 0.27181887 -211.9747 0 583000 -211.9747 -211.9747 0.042690312 0.040789855 0.042077271 0.045203812 -211.9747 0 583058 -211.9747 -211.9747 2.8126097e-05 -0.0004153152 0.00033063884 0.00016905465 -211.9747 0 Loop time of 17.7804 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.973598694 -211.974699557 -211.974699557 Force two-norm initial, final = 0.437078 2.96696e-06 Force max component initial, final = 0.378897 1.30282e-06 Final line search alpha, max atom move = 1 1.30282e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.093 | 16.093 | 16.093 | 0.0 | 90.51 Neigh | 0.58561 | 0.58561 | 0.58561 | 0.0 | 3.29 Comm | 0.34013 | 0.34013 | 0.34013 | 0.0 | 1.91 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015686 | 0.0015686 | 0.0015686 | 0.0 | 0.01 Other | | 0.7601 | | | 4.27 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: 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 = 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 : 583058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583058 -211.93625 -211.93625 14.035283 -52.550294 5.9193645 88.736778 -211.93625 0 583100 -211.9369 -211.9369 -0.87915315 -0.45494964 -0.8284906 -1.3540192 -211.9369 0 583200 -211.93693 -211.93693 -0.29175018 -0.68340237 -0.22976621 0.037918051 -211.93693 0 583300 -211.93693 -211.93693 -0.0054265178 0.00096360846 -0.015039948 -0.0022032144 -211.93693 0 583400 -211.93693 -211.93693 -0.022035394 0.068424348 -0.134013 -0.00051753058 -211.93693 0 583500 -211.93693 -211.93693 -0.0057214676 -0.0093778922 0.0098672353 -0.017653746 -211.93693 0 583590 -211.93693 -211.93693 -0.00012909526 -0.0017693827 0.0021873639 -0.00080526695 -211.93693 0 Loop time of 16.7485 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 = -211.9362495 -211.936934657 -211.936934657 Force two-norm initial, final = 0.329871 9.23557e-06 Force max component initial, final = 0.278303 6.86057e-06 Final line search alpha, max atom move = 1 6.86057e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.295 | 15.295 | 15.295 | 0.0 | 91.32 Neigh | 0.39651 | 0.39651 | 0.39651 | 0.0 | 2.37 Comm | 0.23088 | 0.23088 | 0.23088 | 0.0 | 1.38 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.13 Other | | 0.8044 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 583590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583590 -211.90961 -211.90961 11.379744 -35.759634 4.6888057 65.210059 -211.90961 0 583600 -211.90988 -211.90988 -1.6780822 -0.58042934 3.2886683 -7.7424855 -211.90988 0 583700 -211.90995 -211.90995 -0.59211199 0.048555468 -0.2911521 -1.5337393 -211.90995 0 583800 -211.90996 -211.90996 -0.038119682 -0.034726706 -0.039098574 -0.040533767 -211.90996 0 583900 -211.90996 -211.90996 -0.022027685 -0.031624466 0.0036967663 -0.038155355 -211.90996 0 584000 -211.90996 -211.90996 -1.3237801e-05 0.00010550041 -0.00012434195 -2.0871857e-05 -211.90996 0 584100 -211.90996 -211.90996 -2.1295073e-06 -1.1844092e-06 -3.1009061e-06 -2.1032065e-06 -211.90996 0 584131 -211.90996 -211.90996 7.9497937e-08 2.2124205e-07 -1.457467e-07 1.6299846e-07 -211.90996 0 Loop time of 16.8382 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 = -211.909606042 -211.909959139 -211.909959139 Force two-norm initial, final = 0.23798 1.13641e-09 Force max component initial, final = 0.204543 6.94115e-10 Final line search alpha, max atom move = 1 6.94115e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.25 | 15.25 | 15.25 | 0.0 | 90.57 Neigh | 0.56803 | 0.56803 | 0.56803 | 0.0 | 3.37 Comm | 0.30267 | 0.30267 | 0.30267 | 0.0 | 1.80 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.01 Other | | 0.7159 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 584131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584131 -211.89434 -211.89434 6.1835674 -20.708713 2.6555511 36.603864 -211.89434 0 584200 -211.89445 -211.89445 -2.3095798 -1.4999551 -3.24683 -2.1819544 -211.89445 0 584300 -211.89446 -211.89446 -0.075864098 -0.63032042 0.2442825 0.15844563 -211.89446 0 584400 -211.89446 -211.89446 0.14790799 -0.1090996 0.13904587 0.4137777 -211.89446 0 584500 -211.89446 -211.89446 -0.028637733 -0.11282169 -0.022768294 0.049676787 -211.89446 0 584600 -211.89446 -211.89446 0.014462723 0.012203652 0.031611728 -0.00042721136 -211.89446 0 584700 -211.89446 -211.89446 0.010570038 0.014602242 0.00022194943 0.016885923 -211.89446 0 584800 -211.89446 -211.89446 -4.0034517e-05 -3.063257e-05 3.1557593e-05 -0.00012102857 -211.89446 0 584889 -211.89446 -211.89446 2.4829807e-07 -4.856628e-08 6.5525028e-07 1.3821022e-07 -211.89446 0 Loop time of 23.3143 on 1 procs for 758 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 = -211.894342738 -211.894458332 -211.894458332 Force two-norm initial, final = 0.134734 1.73683e-08 Force max component initial, final = 0.114827 3.99943e-09 Final line search alpha, max atom move = 0.5 1.99971e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 92.52 Neigh | 0.29979 | 0.29979 | 0.29979 | 0.0 | 1.29 Comm | 0.36298 | 0.36298 | 0.36298 | 0.0 | 1.56 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 0.01 Other | | 1.078 | | | 4.62 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: 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 = 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 : 584889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584889 -211.89097 -211.89097 2.6432124 -4.3613838 2.2724868 10.018534 -211.89097 0 584900 -211.89098 -211.89098 0.19012464 0.14045209 -1.6421372 2.072059 -211.89098 0 585000 -211.89099 -211.89099 0.10916109 0.56767003 -0.15605091 -0.084135842 -211.89099 0 585100 -211.89099 -211.89099 -0.1179557 -0.24019928 0.0357344 -0.14940222 -211.89099 0 585200 -211.89099 -211.89099 0.10716179 0.028512659 0.23940798 0.053564738 -211.89099 0 585300 -211.89099 -211.89099 -0.0068675956 0.036352688 -0.078040543 0.021085068 -211.89099 0 585400 -211.89099 -211.89099 0.0019171727 -0.0009679208 0.00650573 0.00021370888 -211.89099 0 585500 -211.89099 -211.89099 0.00010540791 -0.00059067131 0.00061033874 0.00029655629 -211.89099 0 585532 -211.89099 -211.89099 -6.1734401e-05 0.00030042835 -0.00035824394 -0.00012738762 -211.89099 0 Loop time of 19.5587 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 = -211.890974991 -211.890987125 -211.890987125 Force two-norm initial, final = 0.0359654 1.64222e-06 Force max component initial, final = 0.0314298 1.12388e-06 Final line search alpha, max atom move = 1 1.12388e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 93.23 Neigh | 0.0085864 | 0.0085864 | 0.0085864 | 0.0 | 0.04 Comm | 0.4364 | 0.4364 | 0.4364 | 0.0 | 2.23 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 0.8772 | | | 4.49 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: 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 : 585532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585532 -211.89955 -211.89955 -5.8978861 6.3050497 -2.3607523 -21.637956 -211.89955 0 585600 -211.89959 -211.89959 -0.092799816 1.1738239 -1.9673121 0.51508879 -211.89959 0 585700 -211.89959 -211.89959 -0.13581507 -0.065100049 -0.22316273 -0.11918242 -211.89959 0 585800 -211.89959 -211.89959 -0.12315182 -0.16177289 -0.10456066 -0.10312192 -211.89959 0 585900 -211.89959 -211.89959 -0.010785245 -0.010707391 0.0022204502 -0.023868793 -211.89959 0 586000 -211.89959 -211.89959 -0.0082329729 0.010000267 -0.010959259 -0.023739927 -211.89959 0 586100 -211.89959 -211.89959 -0.0025652797 -0.0088106576 -0.0020810974 0.0031959157 -211.89959 0 586200 -211.89959 -211.89959 -0.004699831 -0.010970731 -0.0031075636 -2.1198058e-05 -211.89959 0 586300 -211.89959 -211.89959 5.3751895e-09 3.3992878e-06 -3.7355058e-05 3.3971896e-05 -211.89959 0 586400 -211.89959 -211.89959 1.4714104e-08 8.0555316e-09 2.7712851e-08 8.3739277e-09 -211.89959 0 586497 -211.89959 -211.89959 6.0821783e-09 1.6501483e-08 2.087627e-09 -3.4257489e-10 -211.89959 0 Loop time of 29.5134 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 = -211.899554116 -211.899594219 -211.899594219 Force two-norm initial, final = 0.0726412 5.88335e-11 Force max component initial, final = 0.0678832 5.17658e-11 Final line search alpha, max atom move = 1 5.17658e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.679 | 27.679 | 27.679 | 0.0 | 93.78 Neigh | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.51 Comm | 0.45506 | 0.45506 | 0.45506 | 0.0 | 1.54 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.0025015 | 0.0025015 | 0.0025015 | 0.0 | 0.01 Other | | 1.227 | | | 4.16 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: 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 = 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 : 586497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586497 -211.91981 -211.91981 -6.8441448 27.746892 -2.5743782 -45.704948 -211.91981 0 586500 -211.91983 -211.91983 3.15011 -12.14021 27.484367 -5.8938262 -211.91983 0 586600 -211.91999 -211.91999 -1.573972 -2.3259814 -0.51619887 -1.8797356 -211.91999 0 586700 -211.92 -211.92 -0.12765543 -0.12518636 -0.15401822 -0.10376171 -211.92 0 586800 -211.92 -211.92 -0.0020284202 -0.21100361 0.19051881 0.014399541 -211.92 0 586900 -211.92 -211.92 0.013130279 0.016595725 -0.044059714 0.066854827 -211.92 0 587000 -211.92 -211.92 -0.0063831612 -0.044343328 -0.014161021 0.039354866 -211.92 0 587100 -211.92 -211.92 0.0001765709 -0.023637168 0.0083198599 0.015847021 -211.92 0 587200 -211.92 -211.92 0.0012493633 0.0016868405 0.00013754788 0.0019237013 -211.92 0 587202 -211.92 -211.92 -2.0376308e-05 -6.7137507e-05 4.0148945e-05 -3.4140362e-05 -211.92 0 Loop time of 21.8107 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.91980947 -211.919999895 -211.919999895 Force two-norm initial, final = 0.171076 4.8995e-06 Force max component initial, final = 0.143381 1.30494e-06 Final line search alpha, max atom move = 1 1.30494e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.101 | 20.101 | 20.101 | 0.0 | 92.16 Neigh | 0.41447 | 0.41447 | 0.41447 | 0.0 | 1.90 Comm | 0.51879 | 0.51879 | 0.51879 | 0.0 | 2.38 Output | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.09 Modify | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.01 Other | | 0.7536 | | | 3.46 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: 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587202 -211.95114 -211.95114 -12.116763 41.500738 -3.8211901 -74.029836 -211.95114 0 587300 -211.95161 -211.95161 0.091526382 -0.12753373 -0.20531291 0.60742578 -211.95161 0 587400 -211.95161 -211.95161 -0.34528496 -0.232166 -0.45723624 -0.34645263 -211.95161 0 587500 -211.95161 -211.95161 -0.23270763 -0.16881443 -0.014977848 -0.5143306 -211.95161 0 587600 -211.95161 -211.95161 -0.14919802 0.033452287 -0.27240745 -0.20863889 -211.95161 0 587700 -211.95161 -211.95161 -0.0026130233 -0.0020375694 -0.0036304395 -0.002171061 -211.95161 0 587787 -211.95161 -211.95161 0.0001481615 0.00022753076 0.00013302809 8.3925657e-05 -211.95161 0 Loop time of 18.2734 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.951143282 -211.951611952 -211.951611952 Force two-norm initial, final = 0.271157 9.15376e-07 Force max component initial, final = 0.232223 7.13564e-07 Final line search alpha, max atom move = 1 7.13564e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 91.33 Neigh | 0.6052 | 0.6052 | 0.6052 | 0.0 | 3.31 Comm | 0.32754 | 0.32754 | 0.32754 | 0.0 | 1.79 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.01 Other | | 0.6494 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 587787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587787 -211.99259 -211.99259 -18.413421 52.99565 -6.0384077 -102.1975 -211.99259 0 587800 -211.99324 -211.99324 3.906462 2.8375369 7.0365097 1.8453396 -211.99324 0 587900 -211.99341 -211.99341 0.12277522 0.11350477 -0.060205283 0.31502618 -211.99341 0 588000 -211.99342 -211.99342 -0.21673048 0.045896967 -0.91033996 0.21425155 -211.99342 0 588100 -211.99342 -211.99342 0.21537284 0.27165984 0.12176304 0.25269565 -211.99342 0 588200 -211.99342 -211.99342 0.0018329856 0.067589997 -0.049863436 -0.012227604 -211.99342 0 588300 -211.99342 -211.99342 -0.0011420587 -0.000302199 -0.0027339756 -0.00039000146 -211.99342 0 588400 -211.99342 -211.99342 0.00016626726 0.0025240344 -0.0012769145 -0.00074831812 -211.99342 0 588500 -211.99342 -211.99342 -2.0489994e-07 1.1678051e-05 6.5873087e-06 -1.8880059e-05 -211.99342 0 588600 -211.99342 -211.99342 6.2231501e-07 6.3178681e-07 6.3918711e-07 5.959711e-07 -211.99342 0 588700 -211.99342 -211.99342 2.643948e-09 -1.755507e-09 1.474596e-09 8.212755e-09 -211.99342 0 588752 -211.99342 -211.99342 1.8334198e-09 -2.7324508e-09 7.3436466e-09 8.8906361e-10 -211.99342 0 Loop time of 30.2248 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 = -211.992585433 -211.993421066 -211.993421066 Force two-norm initial, final = 0.3676 2.54519e-11 Force max component initial, final = 0.320547 2.30317e-11 Final line search alpha, max atom move = 1 2.30317e-11 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.478 | 27.478 | 27.478 | 0.0 | 90.91 Neigh | 0.84589 | 0.84589 | 0.84589 | 0.0 | 2.80 Comm | 0.45921 | 0.45921 | 0.45921 | 0.0 | 1.52 Output | 0.020831 | 0.020831 | 0.020831 | 0.0 | 0.07 Modify | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.01 Other | | 1.418 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 588752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588752 -212.04269 -212.04269 -18.116645 66.636114 -5.8813727 -115.10468 -212.04269 0 588800 -212.04381 -212.04381 0.052198406 0.99285604 -2.2230856 1.3868247 -212.04381 0 588900 -212.04385 -212.04385 1.2359735 1.7646411 -0.17705517 2.1203344 -212.04385 0 589000 -212.04386 -212.04386 -0.42025088 -0.21313092 -1.2402459 0.19262419 -212.04386 0 589100 -212.04387 -212.04387 -0.7306588 -1.0070093 -0.85121649 -0.33375061 -212.04387 0 589200 -212.04387 -212.04387 0.0083798766 -0.10512028 0.16545876 -0.035198851 -212.04387 0 589300 -212.04387 -212.04387 0.0095573017 0.0061157725 0.012955801 0.0096003314 -212.04387 0 589400 -212.04387 -212.04387 -0.00030273776 -0.00028381615 -0.00019193713 -0.00043246 -212.04387 0 589500 -212.04387 -212.04387 1.6217349e-07 2.5797933e-06 -1.3585227e-05 1.1491955e-05 -212.04387 0 589600 -212.04387 -212.04387 9.9770514e-08 2.4277608e-08 6.1918666e-08 2.1311527e-07 -212.04387 0 589661 -212.04387 -212.04387 -8.2270089e-10 1.2998871e-09 7.416423e-10 -4.5096321e-09 -212.04387 0 Loop time of 28.7478 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 = -212.0426939 -212.043871008 -212.043871008 Force two-norm initial, final = 0.424959 1.67496e-11 Force max component initial, final = 0.360974 1.41444e-11 Final line search alpha, max atom move = 1 1.41444e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.06 | 26.06 | 26.06 | 0.0 | 90.65 Neigh | 1.083 | 1.083 | 1.083 | 0.0 | 3.77 Comm | 0.27078 | 0.27078 | 0.27078 | 0.0 | 0.94 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.022743 | 0.022743 | 0.022743 | 0.0 | 0.08 Other | | 1.311 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 589661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589661 -212.09932 -212.09932 -22.628613 72.485159 -7.0365167 -133.33448 -212.09932 0 589700 -212.10073 -212.10073 -1.1336327 0.52501706 -3.8856537 -0.040261389 -212.10073 0 589800 -212.1008 -212.1008 1.4943294 3.0461362 0.072221847 1.3646301 -212.1008 0 589900 -212.10083 -212.10083 -0.34815458 -1.4700227 1.415112 -0.98955298 -212.10083 0 590000 -212.10083 -212.10083 -0.22066592 -0.34725375 -0.18580455 -0.12893945 -212.10083 0 590100 -212.10083 -212.10083 -0.0059626183 -0.0084441696 -0.0040144695 -0.005429216 -212.10083 0 590200 -212.10083 -212.10083 -2.1200969e-05 -2.0578327e-05 -3.9365417e-05 -3.6591648e-06 -212.10083 0 590300 -212.10083 -212.10083 -6.9247169e-08 -7.390135e-07 -4.342043e-08 5.7469243e-07 -212.10083 0 590400 -212.10083 -212.10083 -4.7821856e-09 9.5477203e-09 -1.2822633e-09 -2.2612014e-08 -212.10083 0 590500 -212.10083 -212.10083 5.2851335e-09 7.6807062e-09 1.2048252e-08 -3.8735574e-09 -212.10083 0 590570 -212.10083 -212.10083 2.224716e-09 5.3907982e-09 1.8914857e-09 -6.0813586e-10 -212.10083 0 Loop time of 28.4003 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 = -212.099316153 -212.100828954 -212.100828954 Force two-norm initial, final = 0.48461 1.86754e-11 Force max component initial, final = 0.418076 1.68955e-11 Final line search alpha, max atom move = 1 1.68955e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.094 | 26.094 | 26.094 | 0.0 | 91.88 Neigh | 0.6362 | 0.6362 | 0.6362 | 0.0 | 2.24 Comm | 0.33139 | 0.33139 | 0.33139 | 0.0 | 1.17 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0022984 | 0.0022984 | 0.0022984 | 0.0 | 0.01 Other | | 1.336 | | | 4.70 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: 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 = 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 : 590570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590570 -212.15984 -212.15984 -25.168096 74.241023 -7.178723 -142.56659 -212.15984 0 590600 -212.16143 -212.16143 3.7184095 2.762493 -2.9338681 11.326603 -212.16143 0 590700 -212.16158 -212.16158 0.17522089 0.045415558 0.25885827 0.22138884 -212.16158 0 590800 -212.16158 -212.16158 -0.28947458 -0.74097125 0.18613477 -0.31358728 -212.16158 0 590900 -212.16158 -212.16158 -0.020361009 -0.013226712 -0.024192441 -0.023663873 -212.16158 0 591000 -212.16158 -212.16158 -0.00047954945 -0.0016814782 -0.0012645529 0.0015073828 -212.16158 0 591100 -212.16158 -212.16158 -2.5689064e-05 -0.00011903897 1.1843656e-05 3.0128125e-05 -212.16158 0 591200 -212.16158 -212.16158 -3.2573385e-07 6.1792691e-06 -4.4830796e-06 -2.6733911e-06 -212.16158 0 591300 -212.16158 -212.16158 -2.7359363e-09 2.3515054e-09 3.0410192e-09 -1.3600334e-08 -212.16158 0 591302 -212.16158 -212.16158 -4.5921881e-09 1.6075296e-08 -2.1387052e-08 -8.4648083e-09 -212.16158 0 Loop time of 22.819 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.159843998 -212.161580362 -212.161580362 Force two-norm initial, final = 0.5132 1.34645e-10 Force max component initial, final = 0.446943 6.70425e-11 Final line search alpha, max atom move = 1 6.70425e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.773 | 20.773 | 20.773 | 0.0 | 91.03 Neigh | 0.64353 | 0.64353 | 0.64353 | 0.0 | 2.82 Comm | 0.21764 | 0.21764 | 0.21764 | 0.0 | 0.95 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.01 Other | | 1.182 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 591302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591302 -212.22099 -212.22099 -25.910006 72.66416 -5.9560308 -144.43815 -212.22099 0 591400 -212.22273 -212.22273 -1.1133071 -1.3894223 -4.2679988 2.3174999 -212.22273 0 591500 -212.22278 -212.22278 -0.95670208 0.56582535 -2.1763695 -1.2595621 -212.22278 0 591600 -212.22278 -212.22278 -0.24301733 -0.13626892 -0.10041137 -0.4923717 -212.22278 0 591700 -212.22278 -212.22278 0.095840951 0.049117491 0.079504547 0.15890081 -212.22278 0 591800 -212.22278 -212.22278 0.15758152 0.29949171 0.0015829136 0.17166995 -212.22278 0 591900 -212.22278 -212.22278 -0.11439669 -0.14818332 -0.17957031 -0.015436438 -212.22278 0 592000 -212.22278 -212.22278 -0.031950046 -0.041342532 -0.015438925 -0.039068681 -212.22278 0 592100 -212.22278 -212.22278 -6.4151935e-05 -0.00032064639 9.339856e-05 3.4792021e-05 -212.22278 0 592200 -212.22278 -212.22278 -2.4436433e-06 -2.060109e-06 -2.0178339e-06 -3.2529869e-06 -212.22278 0 592300 -212.22278 -212.22278 -7.6924985e-09 4.9117121e-08 8.8219736e-08 -1.6041435e-07 -212.22278 0 592400 -212.22278 -212.22278 1.1145884e-09 1.6443501e-09 8.9991956e-10 7.9949561e-10 -212.22278 0 592420 -212.22278 -212.22278 -5.1742242e-10 -8.0555097e-10 -1.4616947e-09 7.1497841e-10 -212.22278 0 Loop time of 35.3147 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.22099141 -212.222782103 -212.222782103 Force two-norm initial, final = 0.515974 6.30605e-12 Force max component initial, final = 0.452725 4.58112e-12 Final line search alpha, max atom move = 1 4.58112e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.796 | 31.796 | 31.796 | 0.0 | 90.04 Neigh | 1.4057 | 1.4057 | 1.4057 | 0.0 | 3.98 Comm | 0.4963 | 0.4963 | 0.4963 | 0.0 | 1.41 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.023217 | 0.023217 | 0.023217 | 0.0 | 0.07 Other | | 1.593 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 154 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 : 592420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592420 -212.27897 -212.27897 -24.727409 65.766405 -3.3190726 -136.62956 -212.27897 0 592500 -212.28054 -212.28054 2.0044346 1.9173094 3.6331181 0.46287617 -212.28054 0 592600 -212.28058 -212.28058 0.22218043 0.29610294 0.30110772 0.069330625 -212.28058 0 592700 -212.28058 -212.28058 -0.22898821 0.0019068809 -0.38925467 -0.29961685 -212.28058 0 592800 -212.28058 -212.28058 5.2664174e-05 -0.0022238303 -0.0017824865 0.0041643093 -212.28058 0 592900 -212.28058 -212.28058 -0.0012951475 -0.0016420915 -0.001072282 -0.0011710688 -212.28058 0 593000 -212.28058 -212.28058 1.0260956e-09 9.2516429e-09 -1.4296543e-08 8.1231868e-09 -212.28058 0 593100 -212.28058 -212.28058 -4.6049388e-08 -8.4897602e-08 -1.7611717e-08 -3.5638845e-08 -212.28058 0 593200 -212.28058 -212.28058 -4.9595444e-10 -6.7322246e-10 -1.6375921e-10 -6.5088165e-10 -212.28058 0 593241 -212.28058 -212.28058 -4.0263527e-10 -6.8340704e-10 -4.5799247e-10 -6.6506294e-11 -212.28058 0 Loop time of 25.5903 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.278965444 -212.280580961 -212.280580961 Force two-norm initial, final = 0.483692 3.24214e-12 Force max component initial, final = 0.428167 2.14065e-12 Final line search alpha, max atom move = 1 2.14065e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.628 | 23.628 | 23.628 | 0.0 | 92.33 Neigh | 0.57684 | 0.57684 | 0.57684 | 0.0 | 2.25 Comm | 0.42456 | 0.42456 | 0.42456 | 0.0 | 1.66 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.01 Other | | 0.9584 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 593241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593241 -212.32947 -212.32947 -22.184522 52.296213 -0.89019713 -117.95958 -212.32947 0 593300 -212.3306 -212.3306 -2.6165 2.1117369 -2.3225031 -7.6387337 -212.3306 0 593400 -212.3307 -212.3307 -0.89021143 -0.3074532 -1.1681422 -1.1950389 -212.3307 0 593500 -212.3307 -212.3307 0.20985839 0.4144935 -0.022976462 0.23805812 -212.3307 0 593600 -212.3307 -212.3307 -0.7776196 -0.47357887 -0.77328796 -1.085992 -212.3307 0 593700 -212.3307 -212.3307 0.0039650136 0.026641808 -0.015506907 0.00076013958 -212.3307 0 593800 -212.3307 -212.3307 -0.0089937649 -0.045235812 -0.0088896488 0.027144167 -212.3307 0 593900 -212.3307 -212.3307 -0.01571278 -0.028294975 -0.00098643736 -0.017856929 -212.3307 0 594000 -212.3307 -212.3307 -0.0052938182 -0.0012944152 -0.0096033836 -0.0049836559 -212.3307 0 594100 -212.3307 -212.3307 -1.7357607e-06 -2.0038738e-06 -2.0224466e-06 -1.1809617e-06 -212.3307 0 594154 -212.3307 -212.3307 -9.9130968e-06 -2.8145286e-05 1.4184916e-05 -1.5778921e-05 -212.3307 0 Loop time of 28.65 on 1 procs for 913 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.329469118 -212.330699968 -212.330699968 Force two-norm initial, final = 0.411761 1.1086e-07 Force max component initial, final = 0.369595 8.81501e-08 Final line search alpha, max atom move = 1 8.81501e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.306 | 26.306 | 26.306 | 0.0 | 91.82 Neigh | 0.63798 | 0.63798 | 0.63798 | 0.0 | 2.23 Comm | 0.44218 | 0.44218 | 0.44218 | 0.0 | 1.54 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0024536 | 0.0024536 | 0.0024536 | 0.0 | 0.01 Other | | 1.261 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 594154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594154 -212.36832 -212.36832 -16.429037 35.560195 5.8340939 -90.681398 -212.36832 0 594200 -212.36902 -212.36902 -1.4837547 -0.94036253 -1.9076669 -1.6032347 -212.36902 0 594300 -212.36906 -212.36906 0.18788462 -0.97411848 1.7435991 -0.2058268 -212.36906 0 594400 -212.36906 -212.36906 0.038435467 0.068934946 -0.013134654 0.05950611 -212.36906 0 594453 -212.36906 -212.36906 -0.0030843564 -0.006703837 -0.00090891636 -0.0016403158 -212.36906 0 Loop time of 10.1304 on 1 procs for 299 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.368321073 -212.36906067 -212.36906067 Force two-norm initial, final = 0.311527 3.46375e-05 Force max component initial, final = 0.284082 2.09952e-05 Final line search alpha, max atom move = 1 2.09952e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9697 | 8.9697 | 8.9697 | 0.0 | 88.54 Neigh | 0.50156 | 0.50156 | 0.50156 | 0.0 | 4.95 Comm | 0.16819 | 0.16819 | 0.16819 | 0.0 | 1.66 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.01 Other | | 0.49 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594453 -212.39217 -212.39217 -7.4700198 16.115494 10.325575 -48.851128 -212.39217 0 594500 -212.3924 -212.3924 -4.9345749 -5.3930751 -6.7945452 -2.6161045 -212.3924 0 594600 -212.39243 -212.39243 -0.51369518 0.56278171 0.28103046 -2.3848977 -212.39243 0 594700 -212.39244 -212.39244 0.28471337 -0.66132247 0.33471463 1.180748 -212.39244 0 594800 -212.39244 -212.39244 0.010767233 0.57061875 -0.40679285 -0.1315242 -212.39244 0 594900 -212.39244 -212.39244 -0.045154815 -0.12628835 -0.11536387 0.10618778 -212.39244 0 595000 -212.39244 -212.39244 -0.039095269 -0.091657939 -0.10869071 0.083062837 -212.39244 0 595100 -212.39244 -212.39244 -0.0077207773 -0.0047453651 0.058647348 -0.077064315 -212.39244 0 595200 -212.39244 -212.39244 -0.0050446274 -0.003575952 -0.0054034239 -0.0061545061 -212.39244 0 595300 -212.39244 -212.39244 -0.00053632904 0.0027042184 -0.0043090042 -4.201251e-06 -212.39244 0 595367 -212.39244 -212.39244 0.00048778396 0.00042092368 0.00063095683 0.00041147137 -212.39244 0 Loop time of 29.2842 on 1 procs for 914 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 = -212.392167256 -212.392439164 -212.392439164 Force two-norm initial, final = 0.168479 2.73501e-06 Force max component initial, final = 0.15302 1.97625e-06 Final line search alpha, max atom move = 1 1.97625e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.932 | 26.932 | 26.932 | 0.0 | 91.97 Neigh | 0.5807 | 0.5807 | 0.5807 | 0.0 | 1.98 Comm | 0.37903 | 0.37903 | 0.37903 | 0.0 | 1.29 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.01 Other | | 1.39 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 68 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 : 595367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595367 -212.39905 -212.39905 -6.7292879 -11.05802 11.060926 -20.190769 -212.39905 0 595400 -212.39908 -212.39908 -0.34405268 -0.65520014 -0.73300475 0.35604686 -212.39908 0 595500 -212.39909 -212.39909 -0.95402074 -1.3116519 -0.24251871 -1.3078916 -212.39909 0 595600 -212.39909 -212.39909 0.031285236 0.085709338 -0.13271107 0.14085744 -212.39909 0 595700 -212.39909 -212.39909 -0.012750515 0.055224984 -0.0097977823 -0.083678747 -212.39909 0 595800 -212.39909 -212.39909 0.00049092229 -0.004597841 0.0051794351 0.00089117276 -212.39909 0 595900 -212.39909 -212.39909 0.0011113236 0.0047807509 -0.0024134208 0.00096664077 -212.39909 0 596000 -212.39909 -212.39909 -8.1348978e-05 -0.00024695682 6.9528283e-05 -6.6618394e-05 -212.39909 0 596100 -212.39909 -212.39909 -3.4550728e-08 4.6624105e-06 -4.7105154e-06 -5.5547292e-08 -212.39909 0 596200 -212.39909 -212.39909 -1.949262e-10 2.0741066e-09 4.8003462e-09 -7.4592314e-09 -212.39909 0 596300 -212.39909 -212.39909 -7.6289165e-10 -8.526096e-10 -1.3010775e-09 -1.3498782e-10 -212.39909 0 596357 -212.39909 -212.39909 2.791793e-09 2.9224684e-09 3.1008505e-09 2.3520601e-09 -212.39909 0 Loop time of 30.2411 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399048059 -212.399089774 -212.399089774 Force two-norm initial, final = 0.0810819 1.54168e-11 Force max component initial, final = 0.0632414 9.71149e-12 Final line search alpha, max atom move = 1 9.71149e-12 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.368 | 28.368 | 28.368 | 0.0 | 93.81 Neigh | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.53 Comm | 0.34161 | 0.34161 | 0.34161 | 0.0 | 1.13 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0024936 | 0.0024936 | 0.0024936 | 0.0 | 0.01 Other | | 1.367 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 596357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596357 -212.38886 -212.38886 5.0829332 -31.607326 21.430502 25.425623 -212.38886 0 596400 -212.38893 -212.38893 0.43721657 -0.063369218 0.93044156 0.44457736 -212.38893 0 596500 -212.38894 -212.38894 0.035999345 -0.020907161 -0.11075935 0.23966455 -212.38894 0 596600 -212.38894 -212.38894 0.15505312 0.056885407 0.54689079 -0.13861683 -212.38894 0 596700 -212.38894 -212.38894 0.025678357 -0.050499712 0.026001522 0.10153326 -212.38894 0 596800 -212.38894 -212.38894 0.018321947 0.01186979 0.003595162 0.039500889 -212.38894 0 596900 -212.38894 -212.38894 0.039338899 0.034550757 -0.00058647558 0.084052416 -212.38894 0 597000 -212.38894 -212.38894 0.035243976 0.056630099 0.04103188 0.0080699496 -212.38894 0 597100 -212.38894 -212.38894 -4.1989964e-07 4.5920149e-05 -4.9327355e-05 2.1475066e-06 -212.38894 0 597151 -212.38894 -212.38894 -5.2241501e-06 9.6251368e-06 -2.1289066e-07 -2.5084696e-05 -212.38894 0 Loop time of 24.3937 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 = -212.388861704 -212.38893781 -212.38893781 Force two-norm initial, final = 0.144801 8.55608e-08 Force max component initial, final = 0.0989955 7.85631e-08 Final line search alpha, max atom move = 1 7.85631e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.627 | 22.627 | 22.627 | 0.0 | 92.76 Neigh | 0.29741 | 0.29741 | 0.29741 | 0.0 | 1.22 Comm | 0.42945 | 0.42945 | 0.42945 | 0.0 | 1.76 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.08 Other | | 1.022 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 597151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597151 -212.36353 -212.36353 11.521835 -54.27001 26.248045 62.587468 -212.36353 0 597200 -212.36387 -212.36387 1.624919 2.1069213 1.3812876 1.386548 -212.36387 0 597300 -212.36388 -212.36388 -0.058260401 -0.070404258 -0.047048199 -0.057328746 -212.36388 0 597400 -212.36388 -212.36388 -0.021541339 -0.029692922 -0.032135408 -0.0027956858 -212.36388 0 597500 -212.36388 -212.36388 -0.0056320329 -0.0017950079 -0.0056020562 -0.0094990345 -212.36388 0 597600 -212.36388 -212.36388 -0.016373201 -0.01689613 -0.012435413 -0.019788059 -212.36388 0 597700 -212.36388 -212.36388 -1.4195713e-05 2.9281154e-06 -1.1632335e-05 -3.388292e-05 -212.36388 0 597800 -212.36388 -212.36388 -7.8282187e-08 -7.2147685e-08 -9.3138182e-08 -6.9560696e-08 -212.36388 0 597826 -212.36388 -212.36388 -1.4538543e-08 7.035368e-09 -4.915302e-08 -1.4979774e-09 -212.36388 0 Loop time of 20.8934 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 = -212.36352735 -212.363879814 -212.363879814 Force two-norm initial, final = 0.275226 1.9391e-10 Force max component initial, final = 0.196033 1.53944e-10 Final line search alpha, max atom move = 1 1.53944e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.279 | 19.279 | 19.279 | 0.0 | 92.27 Neigh | 0.27464 | 0.27464 | 0.27464 | 0.0 | 1.31 Comm | 0.34266 | 0.34266 | 0.34266 | 0.0 | 1.64 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.11 Other | | 0.9745 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 597826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597826 -212.32636 -212.32636 18.73856 -67.507622 30.267464 93.455837 -212.32636 0 597900 -212.32706 -212.32706 2.3640369 5.5219116 1.7183809 -0.14818188 -212.32706 0 598000 -212.32709 -212.32709 -0.052432371 0.27296346 -0.075245406 -0.35501517 -212.32709 0 598100 -212.32709 -212.32709 0.30881992 0.13187565 0.097708694 0.6968754 -212.32709 0 598200 -212.32709 -212.32709 -0.018215469 0.0026710401 -0.085938124 0.028620676 -212.32709 0 598300 -212.32709 -212.32709 0.0015734777 0.061130295 -0.01058701 -0.045822852 -212.32709 0 598400 -212.32709 -212.32709 -0.017463679 0.029947339 -0.030187376 -0.052151001 -212.32709 0 598500 -212.32709 -212.32709 -0.012667073 0.02228413 -0.02984537 -0.030439978 -212.32709 0 598600 -212.32709 -212.32709 0.0028409734 -0.0005075039 0.0034949118 0.0055355124 -212.32709 0 598700 -212.32709 -212.32709 2.3849432e-06 3.5997234e-06 -6.8731697e-06 1.0428276e-05 -212.32709 0 598800 -212.32709 -212.32709 -2.6219138e-09 6.2760191e-10 -6.7412393e-09 -1.752104e-09 -212.32709 0 598900 -212.32709 -212.32709 -3.9355233e-10 3.8239631e-10 -6.2919911e-10 -9.3385419e-10 -212.32709 0 598936 -212.32709 -212.32709 1.6465076e-10 6.876177e-10 4.9987308e-11 -2.4365274e-10 -212.32709 0 Loop time of 34.346 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 = -212.326356828 -212.327094519 -212.327094519 Force two-norm initial, final = 0.378121 2.8584e-12 Force max component initial, final = 0.292739 2.15479e-12 Final line search alpha, max atom move = 1 2.15479e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.53 | 31.53 | 31.53 | 0.0 | 91.80 Neigh | 0.68907 | 0.68907 | 0.68907 | 0.0 | 2.01 Comm | 0.56411 | 0.56411 | 0.56411 | 0.0 | 1.64 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.0028207 | 0.0028207 | 0.0028207 | 0.0 | 0.01 Other | | 1.56 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 598936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598936 -212.28163 -212.28163 18.367596 -80.326984 30.8271 104.60267 -212.28163 0 599000 -212.28261 -212.28261 -0.66993632 -0.36036271 -0.88836321 -0.76108303 -212.28261 0 599100 -212.28265 -212.28265 -0.017749388 -0.001144193 -0.014922917 -0.037181054 -212.28265 0 599200 -212.28265 -212.28265 -0.29119822 -0.507447 -0.15160136 -0.21454629 -212.28265 0 599300 -212.28265 -212.28265 0.0091127369 0.010657819 0.01301716 0.0036632319 -212.28265 0 599374 -212.28265 -212.28265 -1.0806683e-06 -5.4812788e-06 -9.283965e-07 3.1676704e-06 -212.28265 0 Loop time of 13.8625 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.281631889 -212.282647616 -212.282647616 Force two-norm initial, final = 0.430328 2.10929e-07 Force max component initial, final = 0.327696 5.33486e-08 Final line search alpha, max atom move = 0.5 2.66743e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 90.18 Neigh | 0.38414 | 0.38414 | 0.38414 | 0.0 | 2.77 Comm | 0.23123 | 0.23123 | 0.23123 | 0.0 | 1.67 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.7451 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 599374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599374 -212.23374 -212.23374 19.12147 -84.637922 30.279426 111.72291 -212.23374 0 599400 -212.23475 -212.23475 1.6071484 1.1932052 0.11313771 3.5151022 -212.23475 0 599500 -212.23485 -212.23485 -3.6151183 -1.3514944 -5.9558358 -3.5380247 -212.23485 0 599600 -212.23487 -212.23487 -0.27661604 0.22239124 -0.68117437 -0.371065 -212.23487 0 599700 -212.23487 -212.23487 -0.44522626 -0.0880325 -0.48286109 -0.7647852 -212.23487 0 599800 -212.23487 -212.23487 0.084738864 0.038757116 -0.012713829 0.2281733 -212.23487 0 599900 -212.23487 -212.23487 -0.00030224265 -0.13143465 0.02237506 0.10815286 -212.23487 0 600000 -212.23487 -212.23487 0.015639855 -0.065075355 0.044308126 0.067686793 -212.23487 0 600100 -212.23487 -212.23487 0.034901901 0.024617563 0.0047115081 0.075376633 -212.23487 0 600200 -212.23487 -212.23487 -0.091171483 -0.1775317 -0.063206269 -0.032776483 -212.23487 0 600300 -212.23487 -212.23487 0.0035777698 0.0037010689 0.001932796 0.0050994444 -212.23487 0 600400 -212.23487 -212.23487 0.0070161797 0.0096757 0.00444885 0.0069239892 -212.23487 0 600500 -212.23487 -212.23487 -7.8106065e-07 -6.7082621e-06 1.5584151e-05 -1.1219071e-05 -212.23487 0 600600 -212.23487 -212.23487 1.1897802e-08 1.888427e-08 7.1950785e-09 9.6140562e-09 -212.23487 0 600684 -212.23487 -212.23487 4.3631938e-08 -1.5003414e-08 8.3581077e-08 6.2318151e-08 -212.23487 0 Loop time of 41.3472 on 1 procs for 1310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.233738759 -212.234873669 -212.234873669 Force two-norm initial, final = 0.455916 3.33075e-10 Force max component initial, final = 0.35005 2.61866e-10 Final line search alpha, max atom move = 1 2.61866e-10 Iterations, force evaluations = 1310 2619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.737 | 37.737 | 37.737 | 0.0 | 91.27 Neigh | 1.2485 | 1.2485 | 1.2485 | 0.0 | 3.02 Comm | 0.64336 | 0.64336 | 0.64336 | 0.0 | 1.56 Output | 0.021055 | 0.021055 | 0.021055 | 0.0 | 0.05 Modify | 0.0039485 | 0.0039485 | 0.0039485 | 0.0 | 0.01 Other | | 1.693 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 600684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600684 -212.18643 -212.18643 17.486988 -85.684287 26.851501 111.29375 -212.18643 0 600700 -212.18734 -212.18734 -2.8436982 -6.7142834 -3.7112474 1.8944363 -212.18734 0 600800 -212.18754 -212.18754 -0.26542091 -0.83066549 0.6261255 -0.59172275 -212.18754 0 600900 -212.18755 -212.18755 0.068962662 -0.04688861 0.247689 0.0060875928 -212.18755 0 601000 -212.18755 -212.18755 0.2225172 0.27833809 0.57876959 -0.18955606 -212.18755 0 601100 -212.18755 -212.18755 -0.082735691 -0.038134981 -0.080224922 -0.12984717 -212.18755 0 601200 -212.18755 -212.18755 0.0098990095 0.0090213966 0.011825833 0.0088497986 -212.18755 0 601300 -212.18755 -212.18755 0.0010552071 -0.0037162932 -0.0013867943 0.0082687088 -212.18755 0 601400 -212.18755 -212.18755 2.2408396e-05 -0.00026680656 -0.00013836742 0.00047239916 -212.18755 0 601500 -212.18755 -212.18755 -2.1105952e-05 1.0097769e-05 -6.9148578e-06 -6.6500768e-05 -212.18755 0 601600 -212.18755 -212.18755 -2.0679312e-06 1.5553793e-06 -4.4789798e-06 -3.2801931e-06 -212.18755 0 601700 -212.18755 -212.18755 4.202236e-09 -1.3156359e-08 5.4577724e-09 2.0305295e-08 -212.18755 0 601800 -212.18755 -212.18755 7.7392795e-09 3.6020612e-08 -5.7046411e-10 -1.223231e-08 -212.18755 0 601831 -212.18755 -212.18755 6.6388902e-10 5.5660546e-10 1.559669e-09 -1.246074e-10 -212.18755 0 Loop time of 35.5423 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 = -212.186433203 -212.187546814 -212.187546814 Force two-norm initial, final = 0.454644 9.71279e-12 Force max component initial, final = 0.348752 4.88736e-12 Final line search alpha, max atom move = 1 4.88736e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.927 | 32.927 | 32.927 | 0.0 | 92.64 Neigh | 0.41097 | 0.41097 | 0.41097 | 0.0 | 1.16 Comm | 0.62113 | 0.62113 | 0.62113 | 0.0 | 1.75 Output | 0.016842 | 0.016842 | 0.016842 | 0.0 | 0.05 Modify | 0.0031869 | 0.0031869 | 0.0031869 | 0.0 | 0.01 Other | | 1.563 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 601831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601831 -212.14312 -212.14312 18.537941 -75.143441 25.113833 105.64343 -212.14312 0 601900 -212.14404 -212.14404 0.97172158 0.15704405 1.9884265 0.76969422 -212.14404 0 602000 -212.14407 -212.14407 0.00063924083 0.032340958 -0.5955714 0.56514816 -212.14407 0 602100 -212.14407 -212.14407 -0.013881122 -0.040276766 0.059481545 -0.060848145 -212.14407 0 602200 -212.14407 -212.14407 0.00030113085 -0.0006150832 -0.00055222428 0.0020707 -212.14407 0 602300 -212.14407 -212.14407 2.1962016e-05 0.00016121937 0.0001612183 -0.00025655162 -212.14407 0 602360 -212.14407 -212.14407 -7.769618e-07 -1.0509441e-06 -1.2125616e-06 -6.7379655e-08 -212.14407 0 Loop time of 16.7206 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 = -212.143117694 -212.144068096 -212.144068096 Force two-norm initial, final = 0.419907 6.56198e-09 Force max component initial, final = 0.331095 3.80031e-09 Final line search alpha, max atom move = 1 3.80031e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.119 | 15.119 | 15.119 | 0.0 | 90.42 Neigh | 0.63783 | 0.63783 | 0.63783 | 0.0 | 3.81 Comm | 0.24332 | 0.24332 | 0.24332 | 0.0 | 1.46 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.01 Other | | 0.7189 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 602360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602360 -212.10634 -212.10634 15.282846 -63.872111 20.93056 88.79009 -212.10634 0 602400 -212.10696 -212.10696 1.2478443 3.4078216 1.0450889 -0.70937743 -212.10696 0 602500 -212.10702 -212.10702 0.083532928 0.079809945 0.048058034 0.12273081 -212.10702 0 602600 -212.10702 -212.10702 0.0017921465 0.028957358 0.013050308 -0.036631226 -212.10702 0 602700 -212.10702 -212.10702 -0.01711041 -0.025921171 -0.0024664439 -0.022943615 -212.10702 0 602800 -212.10702 -212.10702 -0.01349694 -0.0086905297 -0.0077073545 -0.024092936 -212.10702 0 602900 -212.10702 -212.10702 0.00026683289 -0.00023113764 0.00022180322 0.00080983309 -212.10702 0 603000 -212.10702 -212.10702 -1.6339847e-06 -2.3534235e-06 -9.5088848e-07 -1.597642e-06 -212.10702 0 603100 -212.10702 -212.10702 -1.2899704e-08 -1.0876765e-08 -1.3468751e-08 -1.4353597e-08 -212.10702 0 603166 -212.10702 -212.10702 -3.1714026e-09 -4.2733446e-09 -5.0981818e-10 -4.7310449e-09 -212.10702 0 Loop time of 25.052 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 = -212.106338754 -212.107017549 -212.107017549 Force two-norm initial, final = 0.354257 3.80438e-11 Force max component initial, final = 0.278316 1.4828e-11 Final line search alpha, max atom move = 1 1.4828e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.075 | 23.075 | 23.075 | 0.0 | 92.11 Neigh | 0.53428 | 0.53428 | 0.53428 | 0.0 | 2.13 Comm | 0.19028 | 0.19028 | 0.19028 | 0.0 | 0.76 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0022514 | 0.0022514 | 0.0022514 | 0.0 | 0.01 Other | | 1.25 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 603166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603166 -212.07789 -212.07789 11.189214 -49.287429 15.907843 66.947228 -212.07789 0 603200 -212.07826 -212.07826 -3.8907388 -3.5354987 -4.0764233 -4.0602944 -212.07826 0 603300 -212.07828 -212.07828 -0.79408044 -0.38535495 -1.6162233 -0.38066305 -212.07828 0 603400 -212.07829 -212.07829 -0.039277237 -0.050208251 0.016373695 -0.083997153 -212.07829 0 603500 -212.07829 -212.07829 -0.05200823 -0.042725501 -0.018670964 -0.094628225 -212.07829 0 603600 -212.07829 -212.07829 0.011170262 0.0038659376 0.012080745 0.017564104 -212.07829 0 603700 -212.07829 -212.07829 6.5421109e-06 5.5246778e-05 8.0242109e-06 -4.3644656e-05 -212.07829 0 603800 -212.07829 -212.07829 1.4952415e-06 3.9896418e-07 5.6282131e-06 -1.5414527e-06 -212.07829 0 603810 -212.07829 -212.07829 7.8914319e-06 2.87765e-05 -2.9210374e-06 -2.1811666e-06 -212.07829 0 Loop time of 20.1617 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 = -212.077888999 -212.078285958 -212.078285958 Force two-norm initial, final = 0.269454 9.18116e-08 Force max component initial, final = 0.209873 9.02347e-08 Final line search alpha, max atom move = 1 9.02347e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.571 | 18.571 | 18.571 | 0.0 | 92.11 Neigh | 0.5676 | 0.5676 | 0.5676 | 0.0 | 2.82 Comm | 0.3083 | 0.3083 | 0.3083 | 0.0 | 1.53 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.01 Other | | 0.7127 | | | 3.53 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: 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 = 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 : 603810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603810 -212.05913 -212.05913 9.5310077 -29.885415 10.879193 47.599245 -212.05913 0 603900 -212.05931 -212.05931 0.046929083 0.023362189 0.44073347 -0.32330841 -212.05931 0 604000 -212.05931 -212.05931 -0.007339813 -0.031026112 -0.0083757314 0.017382404 -212.05931 0 604100 -212.05931 -212.05931 -0.031960317 -0.02657556 -0.044388718 -0.024916672 -212.05931 0 604200 -212.05931 -212.05931 2.1889659e-05 2.2535212e-05 2.1384549e-05 2.1749215e-05 -212.05931 0 604206 -212.05931 -212.05931 5.7788394e-06 8.6467891e-06 3.5599011e-06 5.129828e-06 -212.05931 0 Loop time of 12.3147 on 1 procs for 396 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 = -212.059127966 -212.059312266 -212.059312266 Force two-norm initial, final = 0.182236 2.9454e-07 Force max component initial, final = 0.149232 6.30907e-08 Final line search alpha, max atom move = 0.5 3.15453e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 93.69 Neigh | 0.13692 | 0.13692 | 0.13692 | 0.0 | 1.11 Comm | 0.25318 | 0.25318 | 0.25318 | 0.0 | 2.06 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.3863 | | | 3.14 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: 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 = 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 : 604206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604206 -212.05087 -212.05087 5.572379 -10.887299 5.3017942 22.302641 -212.05087 0 604300 -212.05091 -212.05091 -0.16806888 -0.20853695 -0.017404594 -0.27826509 -212.05091 0 604400 -212.05092 -212.05092 -0.090038871 -0.044406449 -0.13222842 -0.093481748 -212.05092 0 604500 -212.05092 -212.05092 -0.10304778 -0.18246256 -0.13208785 0.0054070806 -212.05092 0 604600 -212.05092 -212.05092 0.048575751 0.13007637 -0.0099903685 0.025641251 -212.05092 0 604700 -212.05092 -212.05092 -0.0010128153 -0.017704356 0.011964103 0.0027018069 -212.05092 0 604800 -212.05092 -212.05092 -9.0822951e-05 0.00078176062 -0.00036360634 -0.00069062314 -212.05092 0 604900 -212.05092 -212.05092 -8.3086978e-05 -0.00011611263 -6.8810071e-05 -6.4338231e-05 -212.05092 0 605000 -212.05092 -212.05092 8.9226226e-10 -2.1779307e-08 2.1580038e-08 2.8760558e-09 -212.05092 0 605100 -212.05092 -212.05092 -3.8888563e-10 -2.0237159e-10 -1.7712835e-10 -7.8715695e-10 -212.05092 0 605101 -212.05092 -212.05092 1.1077713e-09 3.7257917e-10 -2.6066118e-10 3.211396e-09 -212.05092 0 Loop time of 27.2362 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.050873851 -212.050915685 -212.050915685 Force two-norm initial, final = 0.080952 1.12572e-11 Force max component initial, final = 0.0699277 1.00689e-11 Final line search alpha, max atom move = 1 1.00689e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.649 | 25.649 | 25.649 | 0.0 | 94.17 Neigh | 0.05217 | 0.05217 | 0.05217 | 0.0 | 0.19 Comm | 0.48065 | 0.48065 | 0.48065 | 0.0 | 1.76 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 0.01 Other | | 1.052 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 605101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605101 -212.05341 -212.05341 -1.597107 1.2357827 -0.21432204 -5.8127816 -212.05341 0 605200 -212.05342 -212.05342 0.14525063 -0.029218543 0.15626404 0.30870639 -212.05342 0 605300 -212.05342 -212.05342 0.40115578 0.51138493 0.20622204 0.48586036 -212.05342 0 605400 -212.05342 -212.05342 -0.07837356 -0.086056325 -0.069896641 -0.079167715 -212.05342 0 605500 -212.05342 -212.05342 -0.00048681856 -0.0011898549 -0.00078832329 0.00051772256 -212.05342 0 605600 -212.05342 -212.05342 0.00051214954 0.0019850284 0.0010033946 -0.0014519743 -212.05342 0 605700 -212.05342 -212.05342 -7.4109198e-07 -1.7282174e-06 -2.8636425e-07 -2.0869426e-07 -212.05342 0 605800 -212.05342 -212.05342 1.7041545e-07 1.7767763e-07 3.0415828e-07 2.9410449e-08 -212.05342 0 605814 -212.05342 -212.05342 -1.8011075e-07 -2.1055988e-07 -2.3762284e-07 -9.214954e-08 -212.05342 0 Loop time of 21.7062 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.053414156 -212.05342198 -212.05342198 Force two-norm initial, final = 0.0197068 1.04204e-09 Force max component initial, final = 0.0182261 7.45063e-10 Final line search alpha, max atom move = 1 7.45063e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.489 | 20.489 | 20.489 | 0.0 | 94.39 Neigh | 0.066814 | 0.066814 | 0.066814 | 0.0 | 0.31 Comm | 0.29566 | 0.29566 | 0.29566 | 0.0 | 1.36 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 0.01 Other | | 0.8524 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 605814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605814 -212.06664 -212.06664 -6.3339121 19.8911 -6.2811878 -32.611648 -212.06664 0 605900 -212.06672 -212.06672 -0.8667083 -0.84115279 -1.4976242 -0.26134791 -212.06672 0 606000 -212.06672 -212.06672 -1.0351036 -0.78353729 -0.870904 -1.4508695 -212.06672 0 606100 -212.06673 -212.06673 0.12765215 0.14067916 0.41316847 -0.17089118 -212.06673 0 606200 -212.06673 -212.06673 0.05342122 -0.081044923 0.18889359 0.052414991 -212.06673 0 606300 -212.06673 -212.06673 0.029107278 0.057391174 0.022537082 0.0073935777 -212.06673 0 606400 -212.06673 -212.06673 0.011201752 0.0089026749 0.018172559 0.0065300228 -212.06673 0 606500 -212.06673 -212.06673 0.00049897278 0.00080084856 0.00040203638 0.00029403341 -212.06673 0 606600 -212.06673 -212.06673 -8.0420037e-06 -7.9073311e-06 -8.8681863e-06 -7.3504936e-06 -212.06673 0 606700 -212.06673 -212.06673 -1.2305196e-07 5.3851715e-07 -1.3972066e-06 4.8953354e-07 -212.06673 0 606800 -212.06673 -212.06673 5.6623651e-09 1.5974587e-08 1.0531202e-09 -4.0611447e-11 -212.06673 0 606805 -212.06673 -212.06673 -7.2982619e-09 -5.6871561e-09 -1.2213043e-08 -3.9945865e-09 -212.06673 0 Loop time of 30.1757 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.0666392 -212.066726794 -212.066726794 Force two-norm initial, final = 0.12327 6.63528e-11 Force max component initial, final = 0.102253 3.82933e-11 Final line search alpha, max atom move = 1 3.82933e-11 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.264 | 28.264 | 28.264 | 0.0 | 93.66 Neigh | 0.03921 | 0.03921 | 0.03921 | 0.0 | 0.13 Comm | 0.41911 | 0.41911 | 0.41911 | 0.0 | 1.39 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.01 Other | | 1.45 | | | 4.81 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: 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 = 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 : 606805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606805 -212.09 -212.09 -9.5980704 36.182222 -12.057529 -52.918904 -212.09 0 606900 -212.09025 -212.09025 0.85608454 2.8473901 0.37031351 -0.64945003 -212.09025 0 607000 -212.09026 -212.09026 -0.18265255 -0.30591761 -0.16645517 -0.075584872 -212.09026 0 607100 -212.09026 -212.09026 -0.046757572 -0.010769553 -0.033864138 -0.095639025 -212.09026 0 607200 -212.09026 -212.09026 0.031138681 -0.027168097 0.024084687 0.096499453 -212.09026 0 607300 -212.09026 -212.09026 -0.013391486 -0.013699341 -0.016184648 -0.010290469 -212.09026 0 607400 -212.09026 -212.09026 0.0013392392 -0.012784846 0.0022495862 0.014552977 -212.09026 0 607500 -212.09026 -212.09026 0.0041548007 0.0059070771 0.0018152434 0.0047420817 -212.09026 0 607600 -212.09026 -212.09026 -0.00015296867 -0.0004131277 -0.00022718393 0.00018140564 -212.09026 0 607687 -212.09026 -212.09026 -4.4798268e-08 -1.0224521e-07 5.6148423e-08 -8.8298021e-08 -212.09026 0 Loop time of 27.6421 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.090003812 -212.09025941 -212.09025941 Force two-norm initial, final = 0.207882 2.05849e-09 Force max component initial, final = 0.165919 4.628e-10 Final line search alpha, max atom move = 0.5 2.314e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.161 | 25.161 | 25.161 | 0.0 | 91.02 Neigh | 0.77652 | 0.77652 | 0.77652 | 0.0 | 2.81 Comm | 0.46768 | 0.46768 | 0.46768 | 0.0 | 1.69 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0021856 | 0.0021856 | 0.0021856 | 0.0 | 0.01 Other | | 1.235 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 607687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607687 -212.12246 -212.12246 -14.663776 51.748314 -17.428462 -78.31118 -212.12246 0 607700 -212.12285 -212.12285 -4.6944923 -4.5382806 -7.0238355 -2.5213607 -212.12285 0 607800 -212.12297 -212.12297 0.80958292 0.71085534 0.47210647 1.2457869 -212.12297 0 607900 -212.12297 -212.12297 0.2256825 0.13732315 0.30337579 0.23634855 -212.12297 0 608000 -212.12297 -212.12297 -0.036092624 -0.039357667 -0.042018299 -0.026901906 -212.12297 0 608100 -212.12297 -212.12297 -0.00018079447 6.79534e-05 -0.0017215598 0.001111223 -212.12297 0 608200 -212.12297 -212.12297 -0.00012328624 -0.00014322997 -9.9963798e-05 -0.00012666495 -212.12297 0 608300 -212.12297 -212.12297 -8.7339412e-06 -6.4263274e-06 -1.144287e-05 -8.3326255e-06 -212.12297 0 608371 -212.12297 -212.12297 2.1991689e-08 -1.3792513e-07 -1.1520517e-08 2.1542071e-07 -212.12297 0 Loop time of 21.2823 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 = -212.122456426 -212.122970109 -212.122970109 Force two-norm initial, final = 0.303696 9.51674e-10 Force max component initial, final = 0.245513 6.75427e-10 Final line search alpha, max atom move = 1 6.75427e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.718 | 19.718 | 19.718 | 0.0 | 92.65 Neigh | 0.34505 | 0.34505 | 0.34505 | 0.0 | 1.62 Comm | 0.45419 | 0.45419 | 0.45419 | 0.0 | 2.13 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 0.01 Other | | 0.7626 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 608371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608371 -212.16236 -212.16236 -18.477212 64.093511 -21.872235 -97.65291 -212.16236 0 608400 -212.16303 -212.16303 3.1814268 7.9579303 4.2080296 -2.6216793 -212.16303 0 608500 -212.16313 -212.16313 -0.60569519 -0.4522328 -0.9156288 -0.44922398 -212.16313 0 608600 -212.16315 -212.16315 -0.14852709 -0.76072866 -0.033949384 0.34909677 -212.16315 0 608700 -212.16315 -212.16315 0.0018560136 0.007550532 -0.00666281 0.004680319 -212.16315 0 608800 -212.16315 -212.16315 0.0016238758 0.0010352046 -0.0020540021 0.0058904248 -212.16315 0 608900 -212.16315 -212.16315 0.0012704612 0.00078950583 0.002936966 8.4911684e-05 -212.16315 0 609000 -212.16315 -212.16315 0.0032020627 0.0029413966 0.0033598668 0.0033049246 -212.16315 0 609100 -212.16315 -212.16315 -0.019365463 -0.024392923 -0.03811371 0.0044102441 -212.16315 0 609163 -212.16315 -212.16315 9.4103688e-05 -0.00023369623 -1.8850181e-05 0.00053485747 -212.16315 0 Loop time of 25.415 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 = -212.162358546 -212.163145775 -212.163145775 Force two-norm initial, final = 0.377843 1.83506e-06 Force max component initial, final = 0.306118 1.67685e-06 Final line search alpha, max atom move = 1 1.67685e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.654 | 22.654 | 22.654 | 0.0 | 89.14 Neigh | 1.1731 | 1.1731 | 1.1731 | 0.0 | 4.62 Comm | 0.43442 | 0.43442 | 0.43442 | 0.0 | 1.71 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.022584 | 0.022584 | 0.022584 | 0.0 | 0.09 Other | | 1.131 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 609163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609163 -212.20765 -212.20765 -17.912122 75.841222 -25.813245 -103.76434 -212.20765 0 609200 -212.20859 -212.20859 -2.7651138 -3.6512332 -2.3143047 -2.3298037 -212.20859 0 609300 -212.20865 -212.20865 0.69519541 0.83033022 0.48017965 0.77507636 -212.20865 0 609400 -212.20865 -212.20865 0.37647053 0.17993773 0.27520207 0.67427179 -212.20865 0 609500 -212.20865 -212.20865 -0.072472072 -0.042802543 -0.31538429 0.14077062 -212.20865 0 609600 -212.20865 -212.20865 -0.024508016 -0.037968979 -0.033615175 -0.001939893 -212.20865 0 609700 -212.20865 -212.20865 0.0031632384 0.0039258405 0.001486674 0.0040772006 -212.20865 0 609800 -212.20865 -212.20865 0.00035806916 0.0012459927 0.00032002097 -0.00049180622 -212.20865 0 609827 -212.20865 -212.20865 6.1410479e-06 3.7788415e-05 1.3382701e-05 -3.2747973e-05 -212.20865 0 Loop time of 21.0999 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.207649724 -212.208650983 -212.208650983 Force two-norm initial, final = 0.416954 3.13262e-07 Force max component initial, final = 0.325233 1.18388e-07 Final line search alpha, max atom move = 1 1.18388e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.969 | 18.969 | 18.969 | 0.0 | 89.90 Neigh | 0.72406 | 0.72406 | 0.72406 | 0.0 | 3.43 Comm | 0.31473 | 0.31473 | 0.31473 | 0.0 | 1.49 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.01 Other | | 1.09 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 609827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609827 -212.25539 -212.25539 -18.71879 78.691099 -28.694221 -106.15325 -212.25539 0 609900 -212.25649 -212.25649 0.22810043 2.5818661 -1.3136327 -0.58393213 -212.25649 0 610000 -212.2565 -212.2565 -0.083106535 -0.8730903 0.10221166 0.52155903 -212.2565 0 610100 -212.2565 -212.2565 0.15383812 -0.30476945 0.27276425 0.49351956 -212.2565 0 610200 -212.25651 -212.25651 -0.012290488 -0.39758299 0.2478344 0.11287712 -212.25651 0 610300 -212.25651 -212.25651 -0.0097937289 -0.063511398 -0.023861361 0.057991571 -212.25651 0 610400 -212.25651 -212.25651 -0.033700348 -0.036572763 -0.026534929 -0.037993353 -212.25651 0 610500 -212.25651 -212.25651 -0.018073923 -0.025778258 -0.012379539 -0.016063973 -212.25651 0 610600 -212.25651 -212.25651 7.7600324e-07 6.3194369e-06 -5.9369718e-06 1.9455446e-06 -212.25651 0 610700 -212.25651 -212.25651 -3.2947772e-08 -3.9506184e-07 -1.8688711e-08 3.1490724e-07 -212.25651 0 610703 -212.25651 -212.25651 -1.5474461e-08 -1.231518e-08 -1.5040589e-08 -1.9067614e-08 -212.25651 0 Loop time of 27.3246 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.255393529 -212.25650583 -212.25650583 Force two-norm initial, final = 0.430245 1.941e-10 Force max component initial, final = 0.332669 5.97644e-11 Final line search alpha, max atom move = 0.5 2.98822e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.488 | 25.488 | 25.488 | 0.0 | 93.28 Neigh | 0.44246 | 0.44246 | 0.44246 | 0.0 | 1.62 Comm | 0.45812 | 0.45812 | 0.45812 | 0.0 | 1.68 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.01 Other | | 0.9328 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 65 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 : 610703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610703 -212.30217 -212.30217 -18.537209 78.847371 -28.911582 -105.54742 -212.30217 0 610800 -212.30323 -212.30323 0.60341901 0.066844447 0.12302293 1.6203897 -212.30323 0 610900 -212.30325 -212.30325 -0.60338518 -1.2034196 -0.84287709 0.23614114 -212.30325 0 611000 -212.30325 -212.30325 -0.26298994 -0.050085298 -0.57568062 -0.16320391 -212.30325 0 611100 -212.30325 -212.30325 -0.078015975 -0.15572954 -0.012504559 -0.065813823 -212.30325 0 611200 -212.30325 -212.30325 -0.0047354315 -0.0028660017 -0.036897109 0.025556816 -212.30325 0 611300 -212.30325 -212.30325 -0.0023485982 0.00044496412 -0.0050050778 -0.0024856811 -212.30325 0 611376 -212.30325 -212.30325 0.0002473547 0.0045221602 -0.0034482401 -0.00033185603 -212.30325 0 Loop time of 21.1475 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 = -212.302171752 -212.303252316 -212.303252316 Force two-norm initial, final = 0.428834 1.94446e-05 Force max component initial, final = 0.33072 1.41628e-05 Final line search alpha, max atom move = 1 1.41628e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.459 | 19.459 | 19.459 | 0.0 | 92.02 Neigh | 0.4296 | 0.4296 | 0.4296 | 0.0 | 2.03 Comm | 0.35642 | 0.35642 | 0.35642 | 0.0 | 1.69 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0020053 | 0.0020053 | 0.0020053 | 0.0 | 0.01 Other | | 0.9 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 611376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611376 -212.34393 -212.34393 -17.43507 73.633124 -29.406978 -96.531355 -212.34393 0 611400 -212.3447 -212.3447 -0.35873814 -10.836488 8.4198936 1.3403799 -212.3447 0 611500 -212.34479 -212.34479 0.4483939 0.6837142 -0.92319351 1.584661 -212.34479 0 611600 -212.3448 -212.3448 -0.058090148 0.30331238 0.054085504 -0.53166833 -212.3448 0 611700 -212.3448 -212.3448 -0.077711401 -0.43140805 0.022462034 0.17581181 -212.3448 0 611800 -212.3448 -212.3448 -0.1522778 0.033536957 -0.22053818 -0.26983219 -212.3448 0 611900 -212.3448 -212.3448 -0.055737418 -0.051661465 -0.023792417 -0.091758373 -212.3448 0 612000 -212.3448 -212.3448 -0.042434128 -0.017322421 -0.11244329 0.0024633232 -212.3448 0 612100 -212.3448 -212.3448 0.0029155683 -0.020395406 0.018195561 0.01094655 -212.3448 0 612200 -212.3448 -212.3448 5.4339251e-05 6.7598652e-05 -0.00033434539 0.00042976449 -212.3448 0 612300 -212.3448 -212.3448 6.287216e-07 -2.7627396e-06 -3.8578026e-07 5.0346846e-06 -212.3448 0 612400 -212.3448 -212.3448 8.4313751e-09 5.32722e-09 -1.8426773e-09 2.1809583e-08 -212.3448 0 612500 -212.3448 -212.3448 2.8870049e-10 -2.969733e-10 2.2103966e-10 9.4203511e-10 -212.3448 0 612600 -212.3448 -212.3448 -3.8063261e-10 -4.7375308e-10 -8.1449088e-10 1.4634613e-10 -212.3448 0 612609 -212.3448 -212.3448 -3.4363251e-11 -1.9444718e-10 -4.7994694e-11 1.3935212e-10 -212.3448 0 Loop time of 38.4651 on 1 procs for 1233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.343934051 -212.344803389 -212.344803389 Force two-norm initial, final = 0.396682 1.32499e-12 Force max component initial, final = 0.302425 6.08915e-13 Final line search alpha, max atom move = 1 6.08915e-13 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.546 | 35.546 | 35.546 | 0.0 | 92.41 Neigh | 0.80179 | 0.80179 | 0.80179 | 0.0 | 2.08 Comm | 0.51316 | 0.51316 | 0.51316 | 0.0 | 1.33 Output | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.00 Modify | 0.0036206 | 0.0036206 | 0.0036206 | 0.0 | 0.01 Other | | 1.6 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 612609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612609 -212.37635 -212.37635 -14.163432 63.371513 -27.857907 -78.0039 -212.37635 0 612700 -212.37689 -212.37689 0.3864018 1.2433408 -0.14558669 0.061451337 -212.37689 0 612800 -212.3769 -212.3769 -0.21817435 -0.96957601 -0.032722612 0.34777558 -212.3769 0 612900 -212.3769 -212.3769 0.12933387 0.44982584 0.22843731 -0.29026154 -212.3769 0 613000 -212.3769 -212.3769 -0.081600689 -0.40806847 0.079264797 0.084001604 -212.3769 0 613100 -212.3769 -212.3769 -0.0012112458 -0.0014916668 -0.0041451261 0.0020030555 -212.3769 0 613200 -212.3769 -212.3769 -8.829328e-06 -3.807488e-05 1.1912802e-05 -3.2590541e-07 -212.3769 0 613300 -212.3769 -212.3769 -2.1397332e-08 -2.4292117e-08 -3.2431582e-08 -7.4682981e-09 -212.3769 0 613400 -212.3769 -212.3769 -5.0673977e-09 -3.8168061e-08 1.4781477e-09 2.148772e-08 -212.3769 0 613500 -212.3769 -212.3769 1.5085805e-09 3.1475726e-09 7.6542819e-10 6.1274069e-10 -212.3769 0 613565 -212.3769 -212.3769 1.7028614e-10 1.6070962e-10 1.9502462e-10 1.5512417e-10 -212.3769 0 Loop time of 29.697 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.376347715 -212.376901902 -212.376901902 Force two-norm initial, final = 0.330589 1.22509e-12 Force max component initial, final = 0.244351 6.10965e-13 Final line search alpha, max atom move = 1 6.10965e-13 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.718 | 27.718 | 27.718 | 0.0 | 93.34 Neigh | 0.48047 | 0.48047 | 0.48047 | 0.0 | 1.62 Comm | 0.26388 | 0.26388 | 0.26388 | 0.0 | 0.89 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0027995 | 0.0027995 | 0.0027995 | 0.0 | 0.01 Other | | 1.231 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 613565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613565 -212.39557 -212.39557 -8.9976504 46.586996 -24.452798 -49.127149 -212.39557 0 613600 -212.39577 -212.39577 -0.059988585 1.0228951 1.2914639 -2.4943248 -212.39577 0 613700 -212.39578 -212.39578 0.13052473 0.22519927 0.28958369 -0.12320875 -212.39578 0 613800 -212.39578 -212.39578 0.32199298 -0.10306247 0.62462544 0.44441597 -212.39578 0 613900 -212.39579 -212.39579 0.039175364 0.086592917 -0.073752518 0.10468569 -212.39579 0 614000 -212.39579 -212.39579 -0.00096968221 -0.00079206804 -0.0006788173 -0.0014381613 -212.39579 0 614100 -212.39579 -212.39579 0.0011894957 0.00062591702 0.00010903389 0.0028335361 -212.39579 0 614200 -212.39579 -212.39579 2.9190617e-06 8.2863256e-06 8.8892504e-06 -8.4183909e-06 -212.39579 0 614300 -212.39579 -212.39579 8.1635429e-09 1.4411901e-08 1.6970029e-08 -6.8913021e-09 -212.39579 0 614385 -212.39579 -212.39579 -7.5407882e-10 -6.0783773e-10 1.6651738e-10 -1.8209161e-09 -212.39579 0 Loop time of 25.4494 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 = -212.395570151 -212.395785465 -212.395785465 Force two-norm initial, final = 0.227543 1.02521e-11 Force max component initial, final = 0.153879 5.70407e-12 Final line search alpha, max atom move = 1 5.70407e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.691 | 23.691 | 23.691 | 0.0 | 93.09 Neigh | 0.25766 | 0.25766 | 0.25766 | 0.0 | 1.01 Comm | 0.36636 | 0.36636 | 0.36636 | 0.0 | 1.44 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.01 Other | | 1.132 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 614385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614385 -212.39873 -212.39873 0.7809141 26.346581 -18.456803 -5.5470351 -212.39873 0 614400 -212.39875 -212.39875 2.1352705 3.1884261 1.6349401 1.5824452 -212.39875 0 614500 -212.39876 -212.39876 -0.80208085 -0.18824224 -1.4222042 -0.79579613 -212.39876 0 614600 -212.39876 -212.39876 -0.13099338 0.37834113 -0.092670911 -0.67865036 -212.39876 0 614700 -212.39876 -212.39876 0.035317586 -0.019393078 0.028400969 0.096944868 -212.39876 0 614800 -212.39876 -212.39876 1.6395787e-05 -0.00097270092 0.00073446175 0.00028742653 -212.39876 0 614847 -212.39876 -212.39876 1.2126861e-06 7.8069872e-06 -1.3165393e-05 8.996464e-06 -212.39876 0 Loop time of 14.1856 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.398733476 -212.398757337 -212.398757337 Force two-norm initial, final = 0.102639 3.202e-07 Force max component initial, final = 0.0825194 7.60595e-08 Final line search alpha, max atom move = 0.5 3.80298e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 93.71 Neigh | 0.088661 | 0.088661 | 0.088661 | 0.0 | 0.63 Comm | 0.077721 | 0.077721 | 0.077721 | 0.0 | 0.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.01 Other | | 0.7237 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 614847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614847 -212.38456 -212.38456 8.4435918 1.9184355 -13.236023 36.648363 -212.38456 0 614900 -212.38467 -212.38467 -0.58243844 -0.94738756 -0.36146715 -0.43846061 -212.38467 0 615000 -212.38468 -212.38468 -0.022227513 -0.13071849 0.013951436 0.050084512 -212.38468 0 615100 -212.38468 -212.38468 0.26854491 0.35354412 0.27963519 0.17245542 -212.38468 0 615200 -212.38468 -212.38468 -0.038354201 0.75708334 -0.78076025 -0.091385699 -212.38468 0 615300 -212.38468 -212.38468 0.0244182 0.025803518 0.0081898782 0.039261205 -212.38468 0 615400 -212.38468 -212.38468 0.0087688447 0.0067291565 0.022643636 -0.0030662581 -212.38468 0 615500 -212.38468 -212.38468 0.00059033852 -0.0027238449 0.00046634456 0.0040285159 -212.38468 0 615546 -212.38468 -212.38468 -9.4232069e-05 -0.00012918223 5.3358631e-05 -0.00020687261 -212.38468 0 Loop time of 21.4981 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 = -212.384557962 -212.384681165 -212.384681165 Force two-norm initial, final = 0.124489 7.98769e-07 Force max component initial, final = 0.114786 6.4791e-07 Final line search alpha, max atom move = 1 6.4791e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.137 | 20.137 | 20.137 | 0.0 | 93.67 Neigh | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.70 Comm | 0.30886 | 0.30886 | 0.30886 | 0.0 | 1.44 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0020587 | 0.0020587 | 0.0020587 | 0.0 | 0.01 Other | | 0.8996 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 615546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615546 -212.35397 -212.35397 12.291326 -24.686385 -9.5060072 71.066371 -212.35397 0 615600 -212.35441 -212.35441 -3.587184 -3.8850607 -4.4405987 -2.4358927 -212.35441 0 615700 -212.35442 -212.35442 -0.044246955 0.18083891 -0.10622949 -0.20735029 -212.35442 0 615800 -212.35443 -212.35443 -0.0020797888 0.03244832 -0.077039424 0.038351737 -212.35443 0 615900 -212.35443 -212.35443 -0.045201305 -0.023983732 -0.053631953 -0.05798823 -212.35443 0 616000 -212.35443 -212.35443 -0.0062345296 -0.053107371 -0.01011816 0.044521942 -212.35443 0 616100 -212.35443 -212.35443 0.0039309771 0.025528421 0.005471419 -0.019206908 -212.35443 0 616200 -212.35443 -212.35443 0.00031304495 0.00049733854 -0.010776137 0.011217933 -212.35443 0 616233 -212.35443 -212.35443 -0.0011155441 -0.0018143574 -0.0085377417 0.007005467 -212.35443 0 Loop time of 21.3768 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 = -212.353965116 -212.354425251 -212.354425251 Force two-norm initial, final = 0.242481 3.56326e-05 Force max component initial, final = 0.222598 2.67447e-05 Final line search alpha, max atom move = 1 2.67447e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.802 | 19.802 | 19.802 | 0.0 | 92.63 Neigh | 0.3563 | 0.3563 | 0.3563 | 0.0 | 1.67 Comm | 0.2495 | 0.2495 | 0.2495 | 0.0 | 1.17 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.022392 | 0.022392 | 0.022392 | 0.0 | 0.10 Other | | 0.9467 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616233 -212.30944 -212.30944 21.940155 -41.736142 -3.2966425 110.85325 -212.30944 0 616300 -212.3104 -212.3104 -2.1455089 -4.649282 3.2249557 -5.0122004 -212.3104 0 616400 -212.31043 -212.31043 1.0105254 1.7482101 1.5729564 -0.28959038 -212.31043 0 616500 -212.31043 -212.31043 0.074257902 0.52692133 -0.12952885 -0.17461877 -212.31043 0 616600 -212.31043 -212.31043 0.076238627 -0.056164161 0.054365536 0.23051451 -212.31043 0 616700 -212.31043 -212.31043 0.059686669 0.047123898 0.0048558273 0.12708028 -212.31043 0 616800 -212.31043 -212.31043 0.00017005606 0.00029156137 8.790148e-06 0.00020981667 -212.31043 0 616811 -212.31043 -212.31043 -0.00010496236 1.7163426e-05 -0.00025345576 -7.859475e-05 -212.31043 0 Loop time of 18.464 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 = -212.309436634 -212.310433307 -212.310433307 Force two-norm initial, final = 0.378034 1.6073e-06 Force max component initial, final = 0.347251 7.94038e-07 Final line search alpha, max atom move = 1 7.94038e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.508 | 16.508 | 16.508 | 0.0 | 89.41 Neigh | 0.82917 | 0.82917 | 0.82917 | 0.0 | 4.49 Comm | 0.38913 | 0.38913 | 0.38913 | 0.0 | 2.11 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.7356 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 616811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616811 -212.25491 -212.25491 24.624148 -58.430757 -0.35942704 132.66263 -212.25491 0 616900 -212.25634 -212.25634 -0.41540287 5.2442144 -9.3847575 2.8943346 -212.25634 0 617000 -212.25637 -212.25637 0.097066757 0.68508837 0.21742665 -0.61131475 -212.25637 0 617100 -212.25637 -212.25637 -0.095600672 0.2644604 -0.0014536559 -0.54980876 -212.25637 0 617200 -212.25637 -212.25637 -0.10518649 -0.10543391 0.015994485 -0.22612004 -212.25637 0 617300 -212.25637 -212.25637 -0.00039593102 -0.00042254354 -0.00081682013 5.1570593e-05 -212.25637 0 617400 -212.25637 -212.25637 -9.8735444e-06 -6.9733517e-05 -3.786989e-06 4.3899873e-05 -212.25637 0 617500 -212.25637 -212.25637 -0.00013458213 -0.00029193874 -1.2861676e-05 -9.8945963e-05 -212.25637 0 617537 -212.25637 -212.25637 -3.4052575e-09 2.109392e-07 2.6605018e-07 -4.8720516e-07 -212.25637 0 Loop time of 23.0667 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.25490737 -212.256371228 -212.256371228 Force two-norm initial, final = 0.462636 2.0147e-08 Force max component initial, final = 0.415628 3.9772e-09 Final line search alpha, max atom move = 0.5 1.9886e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.261 | 20.261 | 20.261 | 0.0 | 87.84 Neigh | 1.2288 | 1.2288 | 1.2288 | 0.0 | 5.33 Comm | 0.38883 | 0.38883 | 0.38883 | 0.0 | 1.69 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.01 Other | | 1.186 | | | 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: 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 = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617537 -212.1947 -212.1947 25.463126 -71.819307 3.093312 145.11537 -212.1947 0 617600 -212.19642 -212.19642 0.96690541 4.1919324 -1.9395486 0.64833241 -212.19642 0 617700 -212.19647 -212.19647 -1.8766497 -2.3544173 -1.697758 -1.5777737 -212.19647 0 617800 -212.19647 -212.19647 -0.19184492 0.027835353 -0.66492929 0.061559169 -212.19647 0 617900 -212.19648 -212.19648 0.21807875 0.28785716 0.27151872 0.094860366 -212.19648 0 618000 -212.19648 -212.19648 -0.0084047533 0.026077268 0.014995951 -0.066287479 -212.19648 0 618100 -212.19648 -212.19648 -0.024506064 0.039478884 -0.054830073 -0.058167002 -212.19648 0 618200 -212.19648 -212.19648 -0.0065804693 -0.0036111633 -0.004762478 -0.011367766 -212.19648 0 618300 -212.19648 -212.19648 -0.004699672 -0.0065002866 -0.0045120402 -0.0030866891 -212.19648 0 618400 -212.19648 -212.19648 -0.0019725354 -0.0026610299 -0.00067414508 -0.0025824312 -212.19648 0 618500 -212.19648 -212.19648 -6.5863531e-05 -7.7720664e-06 -1.9369271e-05 -0.00017044926 -212.19648 0 618595 -212.19648 -212.19648 -1.9051832e-05 -1.8608514e-05 -1.8882526e-05 -1.9664455e-05 -212.19648 0 Loop time of 32.6472 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 = -212.194702206 -212.196475962 -212.196475962 Force two-norm initial, final = 0.516812 1.29061e-07 Force max component initial, final = 0.454716 6.16054e-08 Final line search alpha, max atom move = 1 6.16054e-08 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.328 | 30.328 | 30.328 | 0.0 | 92.90 Neigh | 0.49948 | 0.49948 | 0.49948 | 0.0 | 1.53 Comm | 0.6661 | 0.6661 | 0.6661 | 0.0 | 2.04 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0029368 | 0.0029368 | 0.0029368 | 0.0 | 0.01 Other | | 1.15 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 618595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618595 -212.16783 -212.16783 14.369879 -0.99027814 -26.294544 70.394458 -212.16783 0 618600 -212.16808 -212.16808 -4.8994674 -7.6420043 -5.4582766 -1.5981212 -212.16808 0 618700 -212.16819 -212.16819 1.646508 0.35441188 3.3169403 1.2681718 -212.16819 0 618800 -212.16821 -212.16821 1.2808874 0.11923291 2.2239333 1.4994961 -212.16821 0 618900 -212.16822 -212.16822 0.64847098 0.19749784 1.5815384 0.16637669 -212.16822 0 619000 -212.16822 -212.16822 -0.88640464 -0.76849988 -1.6354751 -0.25523898 -212.16822 0 619100 -212.16822 -212.16822 0.025729343 0.046133972 -0.067628117 0.098682174 -212.16822 0 619200 -212.16822 -212.16822 0.00013468062 -0.00052811852 -0.00029985434 0.0012320147 -212.16822 0 619300 -212.16822 -212.16822 2.7002285e-08 2.5552581e-08 2.4623211e-08 3.0831062e-08 -212.16822 0 619400 -212.16822 -212.16822 -1.8408713e-08 -1.7951488e-08 -2.0629359e-08 -1.6645292e-08 -212.16822 0 619434 -212.16822 -212.16822 -8.0392425e-09 -3.7555103e-08 3.5395585e-08 -2.195821e-08 -212.16822 0 Loop time of 25.9419 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 = -212.167827607 -212.168223087 -212.168223087 Force two-norm initial, final = 0.239997 1.80223e-10 Force max component initial, final = 0.220619 1.1771e-10 Final line search alpha, max atom move = 1 1.1771e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.257 | 24.257 | 24.257 | 0.0 | 93.51 Neigh | 0.20777 | 0.20777 | 0.20777 | 0.0 | 0.80 Comm | 0.35953 | 0.35953 | 0.35953 | 0.0 | 1.39 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.01 Other | | 1.115 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 619434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619434 -212.1009 -212.1009 24.7408 -81.51778 -0.67038701 156.41057 -212.1009 0 619500 -212.10288 -212.10288 -0.41974074 2.1876627 -4.5472974 1.1004126 -212.10288 0 619600 -212.10295 -212.10295 0.53699297 0.25348232 1.3747517 -0.017255124 -212.10295 0 619700 -212.10295 -212.10295 -0.50495732 -1.7317295 -0.46120315 0.67806071 -212.10295 0 619800 -212.10295 -212.10295 -0.034100941 -0.042332945 -0.0083761339 -0.051593745 -212.10295 0 619900 -212.10295 -212.10295 -0.0085300786 -0.037067464 0.032294536 -0.020817308 -212.10295 0 620000 -212.10295 -212.10295 -0.00039005874 0.0060777816 -0.0034144161 -0.0038335417 -212.10295 0 620100 -212.10295 -212.10295 0.0021688957 -0.0034679078 0.0092002689 0.00077432589 -212.10295 0 620200 -212.10295 -212.10295 6.7745874e-06 6.5647793e-06 8.2954466e-06 5.4635363e-06 -212.10295 0 620300 -212.10295 -212.10295 -6.8285161e-09 1.0274024e-07 -1.0420542e-07 -1.902037e-08 -212.10295 0 620400 -212.10295 -212.10295 2.8447778e-09 3.9372986e-09 2.0559049e-09 2.5411299e-09 -212.10295 0 620417 -212.10295 -212.10295 7.0846726e-10 6.4770609e-10 6.395575e-10 8.3813818e-10 -212.10295 0 Loop time of 30.8632 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.100902161 -212.102953246 -212.102953246 Force two-norm initial, final = 0.563109 5.8536e-12 Force max component initial, final = 0.490245 2.62646e-12 Final line search alpha, max atom move = 1 2.62646e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.567 | 28.567 | 28.567 | 0.0 | 92.56 Neigh | 0.52286 | 0.52286 | 0.52286 | 0.0 | 1.69 Comm | 0.59996 | 0.59996 | 0.59996 | 0.0 | 1.94 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0025058 | 0.0025058 | 0.0025058 | 0.0 | 0.01 Other | | 1.17 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 110 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 : 620417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620417 -212.03871 -212.03871 24.757045 -78.994987 2.2361494 151.02997 -212.03871 0 620500 -212.04054 -212.04054 1.734873 3.2377171 0.52390923 1.4429927 -212.04054 0 620600 -212.04057 -212.04057 -0.024433023 0.19117546 0.082887258 -0.34736179 -212.04057 0 620700 -212.04057 -212.04057 -0.044110879 -0.031558672 -0.07808146 -0.022692506 -212.04057 0 620800 -212.04057 -212.04057 0.0036249415 0.0035995226 0.0018223193 0.0054529828 -212.04057 0 620900 -212.04057 -212.04057 -0.0035055892 -0.010373735 0.00096375045 -0.0011067827 -212.04057 0 621000 -212.04057 -212.04057 1.0449965e-05 2.3250443e-05 2.3904163e-05 -1.5804712e-05 -212.04057 0 621100 -212.04057 -212.04057 -4.2710031e-07 -5.0509088e-06 -4.3983855e-06 8.1679934e-06 -212.04057 0 621200 -212.04057 -212.04057 2.3198262e-09 -7.2225158e-08 2.0320763e-07 -1.2402299e-07 -212.04057 0 621300 -212.04057 -212.04057 -4.3439501e-10 3.3080304e-10 -3.5096891e-10 -1.2830192e-09 -212.04057 0 621303 -212.04057 -212.04057 -1.7677892e-09 -2.7322867e-09 4.7366076e-09 -7.3076886e-09 -212.04057 0 Loop time of 27.5454 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 = -212.038707992 -212.040566509 -212.040566509 Force two-norm initial, final = 0.544158 3.04574e-11 Force max component initial, final = 0.473473 2.29051e-11 Final line search alpha, max atom move = 1 2.29051e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.133 | 25.133 | 25.133 | 0.0 | 91.24 Neigh | 0.5429 | 0.5429 | 0.5429 | 0.0 | 1.97 Comm | 0.49447 | 0.49447 | 0.49447 | 0.0 | 1.80 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 0.01 Other | | 1.372 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 621303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621303 -211.98241 -211.98241 25.013177 -72.490424 5.254376 142.27558 -211.98241 0 621400 -211.98396 -211.98396 0.68317561 0.052713411 0.210041 1.7867724 -211.98396 0 621500 -211.98397 -211.98397 -0.038452962 -0.011947623 -0.13776641 0.034355149 -211.98397 0 621600 -211.98397 -211.98397 -0.23941077 -0.45777398 -0.19821102 -0.062247297 -211.98397 0 621700 -211.98397 -211.98397 0.060064934 0.042683275 0.0024288007 0.13508273 -211.98397 0 621800 -211.98397 -211.98397 -0.0039741591 0.001171572 -0.0032910716 -0.0098029777 -211.98397 0 621900 -211.98397 -211.98397 0.00010248227 8.4401114e-05 5.4672985e-05 0.00016837272 -211.98397 0 622000 -211.98397 -211.98397 -4.4770557e-06 -3.0425254e-06 -5.0442597e-06 -5.3443821e-06 -211.98397 0 622100 -211.98397 -211.98397 2.1915578e-09 3.5323421e-09 -4.8964673e-09 7.9387986e-09 -211.98397 0 622200 -211.98397 -211.98397 -2.4098049e-10 -7.1685487e-10 -9.6007305e-11 8.9920706e-11 -211.98397 0 622247 -211.98397 -211.98397 5.7819302e-10 -1.0600577e-09 2.7014117e-09 9.3225077e-11 -211.98397 0 Loop time of 29.3499 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 = -211.98241136 -211.983966745 -211.983966745 Force two-norm initial, final = 0.509625 1.10169e-11 Force max component initial, final = 0.446113 8.47121e-12 Final line search alpha, max atom move = 1 8.47121e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.819 | 26.819 | 26.819 | 0.0 | 91.38 Neigh | 0.73213 | 0.73213 | 0.73213 | 0.0 | 2.49 Comm | 0.61343 | 0.61343 | 0.61343 | 0.0 | 2.09 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0024524 | 0.0024524 | 0.0024524 | 0.0 | 0.01 Other | | 1.183 | | | 4.03 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: 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 = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622247 -211.93434 -211.93434 22.173207 -62.727287 4.9523216 124.29459 -211.93434 0 622300 -211.93543 -211.93543 -0.47838669 -1.5129715 -0.88516894 0.96298041 -211.93543 0 622400 -211.93549 -211.93549 0.32372566 1.5397759 -1.134633 0.56603409 -211.93549 0 622500 -211.93549 -211.93549 -0.60767624 -0.89827309 -0.28239542 -0.64236022 -211.93549 0 622600 -211.93549 -211.93549 -0.020782926 0.086455468 -0.0045388481 -0.1442654 -211.93549 0 622700 -211.93549 -211.93549 0.00023488924 -0.00022129439 0.0014979403 -0.00057197823 -211.93549 0 622800 -211.93549 -211.93549 0.0022082657 0.004103035 0.00100693 0.0015148323 -211.93549 0 622900 -211.93549 -211.93549 4.5530347e-06 4.2655868e-05 -6.225341e-05 3.3256646e-05 -211.93549 0 623000 -211.93549 -211.93549 2.3619125e-06 1.0685778e-06 1.0512553e-06 4.9659044e-06 -211.93549 0 623100 -211.93549 -211.93549 7.352646e-08 7.5811983e-08 7.6171939e-08 6.8595459e-08 -211.93549 0 623180 -211.93549 -211.93549 2.4560109e-09 1.1254393e-10 8.2151401e-10 6.4339748e-09 -211.93549 0 Loop time of 28.903 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.934336924 -211.935487272 -211.935487272 Force two-norm initial, final = 0.444203 2.17116e-11 Force max component initial, final = 0.389806 2.01754e-11 Final line search alpha, max atom move = 1 2.01754e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.825 | 26.825 | 26.825 | 0.0 | 92.81 Neigh | 0.41519 | 0.41519 | 0.41519 | 0.0 | 1.44 Comm | 0.41587 | 0.41587 | 0.41587 | 0.0 | 1.44 Output | 0.016727 | 0.016727 | 0.016727 | 0.0 | 0.06 Modify | 0.0023494 | 0.0023494 | 0.0023494 | 0.0 | 0.01 Other | | 1.228 | | | 4.25 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: 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 = 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 : 623180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623180 -211.89618 -211.89618 16.862069 -48.736444 2.0597992 97.262852 -211.89618 0 623200 -211.89679 -211.89679 -1.0980444 -1.6329413 -2.063162 0.40197004 -211.89679 0 623300 -211.89691 -211.89691 -0.013890413 2.8912922 -1.8852342 -1.0477292 -211.89691 0 623400 -211.89691 -211.89691 -0.28886959 -0.53194211 -0.3300739 -0.004592755 -211.89691 0 623500 -211.89691 -211.89691 0.040818971 0.12670528 0.069158855 -0.07340722 -211.89691 0 623600 -211.89691 -211.89691 0.078312735 0.1450481 0.084731201 0.0051589087 -211.89691 0 623700 -211.89691 -211.89691 0.00036243534 0.012140053 0.0066571028 -0.01770985 -211.89691 0 623800 -211.89691 -211.89691 0.0002364679 0.00032644296 -0.0003340815 0.00071704224 -211.89691 0 623900 -211.89691 -211.89691 1.4797301e-06 5.0692816e-06 -1.9451275e-06 1.3150363e-06 -211.89691 0 623960 -211.89691 -211.89691 -9.9285731e-07 -1.1004544e-06 -7.9164651e-07 -1.086471e-06 -211.89691 0 Loop time of 24.1331 on 1 procs for 780 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 = -211.896181537 -211.896909814 -211.896909814 Force two-norm initial, final = 0.34718 3.38962e-08 Force max component initial, final = 0.305083 6.11121e-09 Final line search alpha, max atom move = 0.5 3.0556e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.346 | 22.346 | 22.346 | 0.0 | 92.59 Neigh | 0.34857 | 0.34857 | 0.34857 | 0.0 | 1.44 Comm | 0.46766 | 0.46766 | 0.46766 | 0.0 | 1.94 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.018284 | 0.018284 | 0.018284 | 0.0 | 0.08 Other | | 0.9525 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 623960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623960 -211.86917 -211.86917 10.47931 -36.661538 2.671669 65.427798 -211.86917 0 624000 -211.86951 -211.86951 -1.2962968 -1.5457862 -0.73159973 -1.6115044 -211.86951 0 624100 -211.86953 -211.86953 -0.094471608 0.027571817 0.58985118 -0.90083782 -211.86953 0 624200 -211.86953 -211.86953 -0.42308461 -0.89727895 -0.1965719 -0.17540297 -211.86953 0 624300 -211.86953 -211.86953 -0.051408155 0.22106229 -0.34465594 -0.030630811 -211.86953 0 624400 -211.86953 -211.86953 0.0034425105 0.0043182806 0.0046053539 0.0014038969 -211.86953 0 624478 -211.86953 -211.86953 -0.0053153433 -0.020286502 0.0047335452 -0.00039307311 -211.86953 0 Loop time of 16.1367 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 = -211.869168889 -211.86952777 -211.86952777 Force two-norm initial, final = 0.239744 6.57719e-05 Force max component initial, final = 0.205256 6.36548e-05 Final line search alpha, max atom move = 1 6.36548e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.904 | 14.904 | 14.904 | 0.0 | 92.36 Neigh | 0.28423 | 0.28423 | 0.28423 | 0.0 | 1.76 Comm | 0.25603 | 0.25603 | 0.25603 | 0.0 | 1.59 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.01 Other | | 0.6905 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 624478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624478 -211.85387 -211.85387 6.2186967 -19.608582 1.1261611 37.138511 -211.85387 0 624500 -211.85398 -211.85398 -7.5467084 -5.6611384 -5.9434536 -11.035533 -211.85398 0 624600 -211.85399 -211.85399 -0.27703812 0.060689643 -0.28040498 -0.61139903 -211.85399 0 624700 -211.85399 -211.85399 0.0082462022 -0.012057379 0.0088240706 0.027971915 -211.85399 0 624800 -211.85399 -211.85399 -0.00078550415 -0.016730126 -0.00015537312 0.014528987 -211.85399 0 624900 -211.85399 -211.85399 3.9177503e-05 -0.0012544981 0.00096497936 0.00040705122 -211.85399 0 625000 -211.85399 -211.85399 -2.5510615e-05 -3.5158994e-05 -5.4957594e-05 1.3584742e-05 -211.85399 0 625100 -211.85399 -211.85399 1.372507e-05 1.639545e-05 2.7816932e-05 -3.0371715e-06 -211.85399 0 625200 -211.85399 -211.85399 -4.1910228e-07 -4.3032382e-07 -4.2721656e-07 -3.9976647e-07 -211.85399 0 625300 -211.85399 -211.85399 2.3815277e-08 3.9284884e-08 5.6406384e-09 2.6520309e-08 -211.85399 0 625353 -211.85399 -211.85399 2.0424289e-09 -6.3748824e-10 2.2628604e-09 4.5019144e-09 -211.85399 0 Loop time of 26.674 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.853870311 -211.853986367 -211.853986367 Force two-norm initial, final = 0.134379 1.93822e-11 Force max component initial, final = 0.11652 1.4124e-11 Final line search alpha, max atom move = 1 1.4124e-11 Iterations, force evaluations = 875 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.759 | 24.759 | 24.759 | 0.0 | 92.82 Neigh | 0.2185 | 0.2185 | 0.2185 | 0.0 | 0.82 Comm | 0.44325 | 0.44325 | 0.44325 | 0.0 | 1.66 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.08 Other | | 1.23 | | | 4.61 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: 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 = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625353 -211.85073 -211.85073 1.3789137 -5.1552887 1.0186898 8.2733401 -211.85073 0 625400 -211.85074 -211.85074 -0.38724703 -0.083898165 -1.52045 0.44260711 -211.85074 0 625500 -211.85074 -211.85074 0.42151583 0.65308489 0.37383716 0.23762545 -211.85074 0 625600 -211.85074 -211.85074 0.0079827461 0.023799787 0.0136176 -0.013469149 -211.85074 0 625700 -211.85074 -211.85074 -0.0014638911 -0.0019800515 -0.0011993653 -0.0012122566 -211.85074 0 625800 -211.85074 -211.85074 7.5210133e-05 0.0024240693 -0.0011931963 -0.0010052426 -211.85074 0 625900 -211.85074 -211.85074 -2.0350302e-06 2.1327056e-06 -9.6273977e-06 1.3896016e-06 -211.85074 0 626000 -211.85074 -211.85074 1.5367301e-07 1.8957826e-07 7.8313393e-08 1.9312736e-07 -211.85074 0 626100 -211.85074 -211.85074 6.2283764e-10 5.7182055e-10 1.2134712e-09 8.3221141e-11 -211.85074 0 626200 -211.85074 -211.85074 -3.6564447e-09 -4.0315023e-09 -3.1517625e-09 -3.7860694e-09 -211.85074 0 626300 -211.85074 -211.85074 1.8711821e-09 2.6885173e-09 4.6253065e-10 2.4624984e-09 -211.85074 0 626305 -211.85074 -211.85074 -5.5828645e-10 -1.1023412e-09 -1.0548561e-09 4.8233803e-10 -211.85074 0 Loop time of 28.9584 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.850729917 -211.850740878 -211.850740878 Force two-norm initial, final = 0.0317898 5.07952e-12 Force max component initial, final = 0.0259585 3.4588e-12 Final line search alpha, max atom move = 1 3.4588e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.117 | 27.117 | 27.117 | 0.0 | 93.64 Neigh | 0.04238 | 0.04238 | 0.04238 | 0.0 | 0.15 Comm | 0.46408 | 0.46408 | 0.46408 | 0.0 | 1.60 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.02272 | 0.02272 | 0.02272 | 0.0 | 0.08 Other | | 1.312 | | | 4.53 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626305 -211.85977 -211.85977 -4.5567918 7.2525573 -0.60674345 -20.316189 -211.85977 0 626400 -211.85982 -211.85982 0.067136789 0.045621148 0.066345528 0.089443689 -211.85982 0 626500 -211.85982 -211.85982 0.1437137 0.18754542 -0.0024049109 0.2460006 -211.85982 0 626600 -211.85982 -211.85982 0.016128837 -0.014463292 -0.0072840892 0.070133892 -211.85982 0 626700 -211.85982 -211.85982 -0.007944048 -0.0079221887 -0.0070047646 -0.0089051906 -211.85982 0 626800 -211.85982 -211.85982 3.5462539e-06 -1.3997723e-05 -1.2805146e-05 3.744163e-05 -211.85982 0 626847 -211.85982 -211.85982 -1.7332402e-07 2.5101188e-05 -2.8967452e-05 3.3462924e-06 -211.85982 0 Loop time of 16.6621 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.859773224 -211.85981546 -211.85981546 Force two-norm initial, final = 0.0694226 1.21092e-07 Force max component initial, final = 0.0637448 9.08867e-08 Final line search alpha, max atom move = 1 9.08867e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.63 | 15.63 | 15.63 | 0.0 | 93.81 Neigh | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.96 Comm | 0.26784 | 0.26784 | 0.26784 | 0.0 | 1.61 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.01 Other | | 0.6021 | | | 3.61 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: 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 = 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 : 626847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626847 -211.88075 -211.88075 -6.8014829 27.541138 -1.1261434 -46.819444 -211.88075 0 626900 -211.88094 -211.88094 0.34270267 -0.56249987 0.65995172 0.93065616 -211.88094 0 627000 -211.88095 -211.88095 -0.04273727 0.23684381 -0.015381978 -0.34967364 -211.88095 0 627100 -211.88095 -211.88095 0.015499201 0.1380165 -0.21502013 0.12350123 -211.88095 0 627200 -211.88095 -211.88095 0.065849558 0.03663074 -0.47166902 0.63258696 -211.88095 0 627300 -211.88095 -211.88095 -0.03543006 -0.10144302 -0.09047978 0.085632621 -211.88095 0 627400 -211.88095 -211.88095 -0.012914359 -0.01377113 -0.033123399 0.0081514529 -211.88095 0 627500 -211.88095 -211.88095 0.0019563615 0.013801761 0.0057382656 -0.013670942 -211.88095 0 627600 -211.88095 -211.88095 -0.00413512 0.00077578292 -0.0059812984 -0.0071998447 -211.88095 0 627700 -211.88095 -211.88095 -0.0065364337 -0.011242148 0.00027797264 -0.0086451252 -211.88095 0 627710 -211.88095 -211.88095 -0.0095968817 -0.016444362 -0.0072677846 -0.0050784982 -211.88095 0 Loop time of 26.5166 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.880749663 -211.880950347 -211.880950347 Force two-norm initial, final = 0.173822 6.60268e-05 Force max component initial, final = 0.146897 5.15867e-05 Final line search alpha, max atom move = 1 5.15867e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.762 | 24.762 | 24.762 | 0.0 | 93.38 Neigh | 0.30764 | 0.30764 | 0.30764 | 0.0 | 1.16 Comm | 0.28116 | 0.28116 | 0.28116 | 0.0 | 1.06 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.09 Other | | 1.143 | | | 4.31 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: 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 = 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 : 627710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627710 -211.91314 -211.91314 -12.66525 41.53853 -0.84971971 -78.684562 -211.91314 0 627800 -211.91363 -211.91363 -2.1580829 -2.4057152 -1.5084057 -2.5601278 -211.91363 0 627900 -211.91363 -211.91363 -0.028108598 0.20596183 -0.25163585 -0.038651778 -211.91363 0 628000 -211.91364 -211.91364 -0.19278429 -0.065918318 -0.37476007 -0.13767449 -211.91364 0 628100 -211.91364 -211.91364 -0.0029269833 0.025245488 -0.09371425 0.059687812 -211.91364 0 628200 -211.91364 -211.91364 1.3413238e-05 0.0083708199 0.0069254751 -0.015256055 -211.91364 0 628300 -211.91364 -211.91364 0.00026330207 0.00040888851 5.2471368e-05 0.00032854632 -211.91364 0 628400 -211.91364 -211.91364 -0.00039933886 -0.00074660167 -0.00053720786 8.579296e-05 -211.91364 0 628500 -211.91364 -211.91364 1.7616475e-05 -7.4803785e-06 2.9349673e-05 3.0980129e-05 -211.91364 0 628527 -211.91364 -211.91364 -5.5667064e-07 -1.0965791e-06 -1.3743709e-07 -4.3599568e-07 -211.91364 0 Loop time of 25.3105 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.913140329 -211.913635111 -211.913635111 Force two-norm initial, final = 0.283929 6.13226e-09 Force max component initial, final = 0.246857 3.43947e-09 Final line search alpha, max atom move = 1 3.43947e-09 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.526 | 23.526 | 23.526 | 0.0 | 92.95 Neigh | 0.36532 | 0.36532 | 0.36532 | 0.0 | 1.44 Comm | 0.39389 | 0.39389 | 0.39389 | 0.0 | 1.56 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.018341 | 0.018341 | 0.018341 | 0.0 | 0.07 Other | | 1.007 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 628527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628527 -211.95599 -211.95599 -17.557673 53.591439 -1.6934103 -104.57105 -211.95599 0 628600 -211.95684 -211.95684 1.8328289 0.92305868 2.4283702 2.1470579 -211.95684 0 628700 -211.95688 -211.95688 0.091898774 0.21190124 0.27427065 -0.21047557 -211.95688 0 628800 -211.95688 -211.95688 -0.018688772 0.20868464 0.08188908 -0.34664004 -211.95688 0 628900 -211.95688 -211.95688 0.010648635 -0.0058427426 0.03255458 0.0052340661 -211.95688 0 629000 -211.95688 -211.95688 0.0063804581 0.012854528 0.0041515937 0.0021352521 -211.95688 0 629100 -211.95688 -211.95688 0.0074410884 0.017156203 0.0043749187 0.00079214351 -211.95688 0 629200 -211.95688 -211.95688 0.00088800043 -0.00056278463 0.0021087635 0.0011180224 -211.95688 0 629300 -211.95688 -211.95688 -1.9106509e-06 -1.0459593e-05 -1.4935194e-06 6.2211599e-06 -211.95688 0 629371 -211.95688 -211.95688 -1.3478384e-07 -1.4012765e-07 1.5888163e-07 -4.2310549e-07 -211.95688 0 Loop time of 26.6665 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.955986938 -211.956877963 -211.956877963 Force two-norm initial, final = 0.374946 1.52054e-09 Force max component initial, final = 0.328035 1.32741e-09 Final line search alpha, max atom move = 1 1.32741e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.276 | 24.276 | 24.276 | 0.0 | 91.04 Neigh | 0.86676 | 0.86676 | 0.86676 | 0.0 | 3.25 Comm | 0.34083 | 0.34083 | 0.34083 | 0.0 | 1.28 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.08 Other | | 1.16 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 629371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629371 -212.00798 -212.00798 -19.823752 65.702147 -2.5237519 -122.64965 -212.00798 0 629400 -212.00914 -212.00914 5.1526601 -7.6462988 1.4491757 21.655103 -212.00914 0 629500 -212.00924 -212.00924 1.2589276 3.4622967 -0.98816154 1.3026477 -212.00924 0 629600 -212.00924 -212.00924 -0.46417086 -0.23080192 -0.22644096 -0.93526969 -212.00924 0 629700 -212.00924 -212.00924 0.03420012 0.0065480177 0.050051111 0.046001232 -212.00924 0 629800 -212.00924 -212.00924 0.0015685589 0.0033058475 0.00079804941 0.00060177968 -212.00924 0 629873 -212.00924 -212.00924 0.0011539579 0.0044919699 0.001278906 -0.002309002 -212.00924 0 Loop time of 15.8429 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.007977886 -212.009244583 -212.009244583 Force two-norm initial, final = 0.44413 2.03654e-05 Force max component initial, final = 0.384684 1.40832e-05 Final line search alpha, max atom move = 1 1.40832e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 89.89 Neigh | 0.7052 | 0.7052 | 0.7052 | 0.0 | 4.45 Comm | 0.17957 | 0.17957 | 0.17957 | 0.0 | 1.13 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021627 | 0.021627 | 0.021627 | 0.0 | 0.14 Other | | 0.6953 | | | 4.39 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: 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 = 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 : 629873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629873 -212.06702 -212.06702 -24.539876 70.257046 -3.7567761 -140.1199 -212.06702 0 629900 -212.06852 -212.06852 -3.8695436 -14.666501 3.4518891 -0.39401868 -212.06852 0 630000 -212.06866 -212.06866 0.23162506 -0.007705646 0.58947416 0.11310666 -212.06866 0 630100 -212.06866 -212.06866 0.16551243 0.35632959 0.1872092 -0.047001482 -212.06866 0 630200 -212.06866 -212.06866 0.043776585 0.028056931 0.27357967 -0.17030684 -212.06866 0 630300 -212.06866 -212.06866 -0.074956298 0.041714481 -0.097293998 -0.16928938 -212.06866 0 630400 -212.06866 -212.06866 -6.3663201e-06 -6.2724833e-05 -0.00018428309 0.00022790897 -212.06866 0 630500 -212.06866 -212.06866 4.2190344e-05 7.841147e-06 6.7487978e-05 5.1241909e-05 -212.06866 0 630600 -212.06866 -212.06866 4.7819927e-07 4.0160693e-07 5.3357691e-07 4.9941396e-07 -212.06866 0 630700 -212.06866 -212.06866 1.4046531e-09 1.9300554e-09 3.7759809e-10 1.9063059e-09 -212.06866 0 630800 -212.06866 -212.06866 -6.9232279e-10 -2.2585629e-09 5.1363287e-09 -4.9547342e-09 -212.06866 0 630801 -212.06866 -212.06866 1.0343363e-09 1.328926e-09 1.1168964e-09 6.5718652e-10 -212.06866 0 Loop time of 28.9367 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 = -212.067017013 -212.068660418 -212.068660418 Force two-norm initial, final = 0.500404 6.33342e-12 Force max component initial, final = 0.439404 4.16551e-12 Final line search alpha, max atom move = 1 4.16551e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.811 | 26.811 | 26.811 | 0.0 | 92.65 Neigh | 0.61644 | 0.61644 | 0.61644 | 0.0 | 2.13 Comm | 0.35762 | 0.35762 | 0.35762 | 0.0 | 1.24 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.07 Modify | 0.0027814 | 0.0027814 | 0.0027814 | 0.0 | 0.01 Other | | 1.128 | | | 3.90 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: 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 = 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 : 630801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630801 -212.13069 -212.13069 -26.231581 73.909066 -1.9034296 -150.70038 -212.13069 0 630900 -212.13257 -212.13257 -5.5818986 -8.2105656 -5.9809868 -2.5541436 -212.13257 0 631000 -212.1326 -212.1326 0.37412805 0.18988839 -0.37397232 1.3064681 -212.1326 0 631100 -212.1326 -212.1326 -0.023551882 -0.043830163 0.15773275 -0.18455823 -212.1326 0 631200 -212.1326 -212.1326 0.072213179 0.048328515 -0.022109129 0.19042015 -212.1326 0 631300 -212.1326 -212.1326 0.0056571219 0.0087960844 0.0022665726 0.0059087086 -212.1326 0 631400 -212.1326 -212.1326 0.0010159086 -0.0051682641 0.0026860991 0.0055298906 -212.1326 0 631500 -212.1326 -212.1326 0.00017248816 0.00015824385 0.00011285558 0.00024636506 -212.1326 0 631532 -212.1326 -212.1326 -1.0020592e-05 -2.6676665e-05 5.7591096e-06 -9.1442213e-06 -212.1326 0 Loop time of 23.2293 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.130690198 -212.132602325 -212.132602325 Force two-norm initial, final = 0.535607 4.85981e-07 Force max component initial, final = 0.472491 9.78994e-08 Final line search alpha, max atom move = 0.5 4.89497e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.009 | 21.009 | 21.009 | 0.0 | 90.44 Neigh | 0.82523 | 0.82523 | 0.82523 | 0.0 | 3.55 Comm | 0.49899 | 0.49899 | 0.49899 | 0.0 | 2.15 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.01 Other | | 0.8935 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 631532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631532 -212.19581 -212.19581 -26.132117 73.425261 1.8890978 -153.71071 -212.19581 0 631600 -212.19775 -212.19775 -2.3057326 -1.1039156 -5.0141402 -0.7991421 -212.19775 0 631700 -212.19781 -212.19781 -0.67065882 -0.62640474 -0.14946506 -1.2361067 -212.19781 0 631800 -212.19781 -212.19781 0.095290483 0.11844835 0.15258236 0.014840738 -212.19781 0 631900 -212.19781 -212.19781 -0.0077178325 -0.0058919785 -0.006593726 -0.010667793 -212.19781 0 632000 -212.19781 -212.19781 1.7741717e-05 -0.00013096609 -0.00012045139 0.00030464264 -212.19781 0 632100 -212.19781 -212.19781 -1.1313473e-07 -1.9363495e-05 -2.5173998e-05 4.4198089e-05 -212.19781 0 632117 -212.19781 -212.19781 -6.4945406e-06 -2.2014792e-05 -1.974814e-05 2.227931e-05 -212.19781 0 Loop time of 18.6624 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 = -212.195806534 -212.197813365 -212.197813365 Force two-norm initial, final = 0.543502 1.16812e-07 Force max component initial, final = 0.481833 6.98535e-08 Final line search alpha, max atom move = 1 6.98535e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.729 | 16.729 | 16.729 | 0.0 | 89.64 Neigh | 0.65964 | 0.65964 | 0.65964 | 0.0 | 3.53 Comm | 0.38943 | 0.38943 | 0.38943 | 0.0 | 2.09 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.01 Other | | 0.8827 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 632117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632117 -212.25862 -212.25862 -26.810753 63.463137 3.2962266 -147.19162 -212.25862 0 632200 -212.26043 -212.26043 2.0143537 -1.4057244 6.2036566 1.2451291 -212.26043 0 632300 -212.26049 -212.26049 0.24837044 -1.9509664 1.7375527 0.95852501 -212.26049 0 632400 -212.26049 -212.26049 0.18982897 0.053079014 0.25539016 0.26101774 -212.26049 0 632500 -212.26049 -212.26049 -0.0020072684 0.0016664978 0.012200779 -0.019889082 -212.26049 0 632600 -212.26049 -212.26049 0.012207847 0.013477524 0.011550406 0.011595612 -212.26049 0 632700 -212.26049 -212.26049 -0.0015015666 -0.0011812498 -0.0013340254 -0.0019894246 -212.26049 0 632800 -212.26049 -212.26049 4.8878052e-05 -0.00010632459 -0.00019655829 0.00044951704 -212.26049 0 632900 -212.26049 -212.26049 -1.328492e-09 9.6066382e-09 -1.2536762e-08 -1.0553522e-09 -212.26049 0 632917 -212.26049 -212.26049 -3.2591739e-09 -3.1364253e-09 -4.0458707e-09 -2.5952257e-09 -212.26049 0 Loop time of 25.2272 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 = -212.258615061 -212.26049099 -212.26049099 Force two-norm initial, final = 0.511775 2.63816e-11 Force max component initial, final = 0.461307 1.26784e-11 Final line search alpha, max atom move = 1 1.26784e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.771 | 22.771 | 22.771 | 0.0 | 90.26 Neigh | 0.99357 | 0.99357 | 0.99357 | 0.0 | 3.94 Comm | 0.54756 | 0.54756 | 0.54756 | 0.0 | 2.17 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 0.9132 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 632917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632917 -212.31492 -212.31492 -24.624248 50.537992 6.5439307 -130.95467 -212.31492 0 633000 -212.31637 -212.31637 -2.7772035 -0.92823394 -4.5068308 -2.8965456 -212.31637 0 633100 -212.31643 -212.31643 3.168218 3.727666 3.3293154 2.4476726 -212.31643 0 633200 -212.31643 -212.31643 0.15027221 0.084924697 0.21957658 0.14631536 -212.31643 0 633300 -212.31643 -212.31643 -0.25508428 -0.012515374 -0.62938212 -0.12335533 -212.31643 0 633400 -212.31643 -212.31643 0.0099769806 0.0023354485 0.013170552 0.014424941 -212.31643 0 633500 -212.31643 -212.31643 -0.019248408 -0.02401268 -0.031288637 -0.0024439056 -212.31643 0 633600 -212.31643 -212.31643 0.0046141292 0.0036202186 0.0090756735 0.0011464955 -212.31643 0 633673 -212.31643 -212.31643 -9.258208e-05 2.8150694e-05 5.2704485e-06 -0.00031116738 -212.31643 0 Loop time of 23.9902 on 1 procs for 756 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 = -212.314921951 -212.316434625 -212.316434625 Force two-norm initial, final = 0.448797 3.44983e-06 Force max component initial, final = 0.410339 9.7522e-07 Final line search alpha, max atom move = 0.5 4.8761e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.629 | 21.629 | 21.629 | 0.0 | 90.16 Neigh | 0.96227 | 0.96227 | 0.96227 | 0.0 | 4.01 Comm | 0.4357 | 0.4357 | 0.4357 | 0.0 | 1.82 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.01 Other | | 0.9605 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 633673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633673 -212.36052 -212.36052 -21.979918 33.174049 9.301152 -108.41495 -212.36052 0 633700 -212.36137 -212.36137 -7.5403021 -3.4100664 -15.364992 -3.845848 -212.36137 0 633800 -212.3615 -212.3615 -0.786194 -1.9737753 -1.6384636 1.253657 -212.3615 0 633900 -212.36153 -212.36153 -0.18981487 -0.94305625 0.33403431 0.039577333 -212.36153 0 634000 -212.36153 -212.36153 -0.059920959 -0.33044777 -0.05052017 0.20120506 -212.36153 0 634100 -212.36153 -212.36153 0.10841755 0.17994726 0.088720733 0.05658465 -212.36153 0 634200 -212.36153 -212.36153 0.032223509 -0.014879541 0.1198593 -0.0083092306 -212.36153 0 634300 -212.36153 -212.36153 0.018916695 0.027090394 0.017800414 0.011859277 -212.36153 0 634400 -212.36153 -212.36153 -0.056773366 -0.057657066 -0.06499568 -0.047667351 -212.36153 0 634459 -212.36153 -212.36153 0.0041276272 0.0047296762 0.0043338273 0.0033193782 -212.36153 0 Loop time of 25.559 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 = -212.36052164 -212.361534324 -212.361534324 Force two-norm initial, final = 0.363291 2.62155e-05 Force max component initial, final = 0.339653 1.48128e-05 Final line search alpha, max atom move = 1 1.48128e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.597 | 22.597 | 22.597 | 0.0 | 88.41 Neigh | 1.3621 | 1.3621 | 1.3621 | 0.0 | 5.33 Comm | 0.43723 | 0.43723 | 0.43723 | 0.0 | 1.71 Output | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.08 Modify | 0.018481 | 0.018481 | 0.018481 | 0.0 | 0.07 Other | | 1.124 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 176 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 : 634459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634459 -212.39184 -212.39184 -10.972399 15.994172 16.755147 -65.666514 -212.39184 0 634500 -212.39225 -212.39225 -2.5592722 -2.7324655 -4.8072535 -0.13809775 -212.39225 0 634600 -212.3923 -212.3923 1.0630696 -0.54402526 -0.13948133 3.8727154 -212.3923 0 634700 -212.39231 -212.39231 -0.38962225 -1.2698224 -0.88146041 0.98241605 -212.39231 0 634800 -212.39231 -212.39231 0.33352521 0.60329381 0.47201383 -0.074732016 -212.39231 0 634900 -212.39231 -212.39231 -0.0059454899 0.00025340396 -0.003822207 -0.014267667 -212.39231 0 635000 -212.39231 -212.39231 0.018512535 0.026227619 -0.037325263 0.066635248 -212.39231 0 635100 -212.39231 -212.39231 -0.001854729 -0.0025565752 -0.0027611411 -0.00024647079 -212.39231 0 635200 -212.39231 -212.39231 -2.7931963e-06 -7.2959506e-06 -1.7439107e-05 1.6355468e-05 -212.39231 0 635225 -212.39231 -212.39231 -1.0634848e-07 -9.8523494e-09 -5.8160693e-08 -2.5103239e-07 -212.39231 0 Loop time of 24.7333 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.391838624 -212.392307708 -212.392307708 Force two-norm initial, final = 0.223391 6.28435e-08 Force max component initial, final = 0.205697 1.22847e-08 Final line search alpha, max atom move = 0.5 6.14237e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.91 | 21.91 | 21.91 | 0.0 | 88.59 Neigh | 1.3042 | 1.3042 | 1.3042 | 0.0 | 5.27 Comm | 0.49052 | 0.49052 | 0.49052 | 0.0 | 1.98 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.08 Modify | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.01 Other | | 1.005 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 152 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 : 635225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635225 -212.40647 -212.40647 -7.6271712 -11.795817 23.511725 -34.597421 -212.40647 0 635300 -212.40658 -212.40658 0.26647678 0.40841794 0.67314573 -0.28213332 -212.40658 0 635400 -212.40659 -212.40659 -0.0031595213 -0.085688111 0.015594149 0.060615398 -212.40659 0 635500 -212.40659 -212.40659 -0.034618195 0.017715649 -0.20583454 0.084264309 -212.40659 0 635600 -212.40659 -212.40659 0.00050469913 0.06265573 -0.032601703 -0.028539929 -212.40659 0 635700 -212.40659 -212.40659 5.8866516e-06 -5.6682988e-05 -8.3124469e-05 0.00015746741 -212.40659 0 635800 -212.40659 -212.40659 9.2988993e-09 1.1842734e-08 3.29548e-08 -1.6900837e-08 -212.40659 0 635861 -212.40659 -212.40659 -7.6621746e-10 1.2263395e-07 -1.2155797e-07 -3.3746327e-09 -212.40659 0 Loop time of 19.7148 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 = -212.406473465 -212.406588398 -212.406588398 Force two-norm initial, final = 0.138161 5.43088e-10 Force max component initial, final = 0.108365 3.84107e-10 Final line search alpha, max atom move = 1 3.84107e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 92.18 Neigh | 0.35004 | 0.35004 | 0.35004 | 0.0 | 1.78 Comm | 0.40663 | 0.40663 | 0.40663 | 0.0 | 2.06 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.01 Other | | 0.7834 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 635861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635861 -212.40385 -212.40385 1.9033819 -30.342487 30.202484 5.8501486 -212.40385 0 635900 -212.40388 -212.40388 0.57731776 -0.33256586 0.99677879 1.0677403 -212.40388 0 636000 -212.40388 -212.40388 0.20658255 -0.0068128717 0.44361852 0.182942 -212.40388 0 636100 -212.40388 -212.40388 -0.13315403 -0.1264726 -0.31436327 0.041373775 -212.40388 0 636200 -212.40388 -212.40388 0.055422775 0.29884011 -0.2195738 0.087002016 -212.40388 0 636300 -212.40388 -212.40388 -0.011643634 -0.0024459639 0.0048310469 -0.037315985 -212.40388 0 636400 -212.40388 -212.40388 -0.0070750343 0.034953669 -0.02261098 -0.033567792 -212.40388 0 636500 -212.40388 -212.40388 -0.0013692283 -0.0025517267 -0.0019293621 0.00037340375 -212.40388 0 636600 -212.40388 -212.40388 1.7662148e-05 2.6155061e-05 8.5003382e-05 -5.8172001e-05 -212.40388 0 636700 -212.40388 -212.40388 6.6380195e-08 -3.6870867e-07 1.9844583e-06 -1.416609e-06 -212.40388 0 636800 -212.40388 -212.40388 6.0597226e-10 6.6114992e-08 -8.7987286e-08 2.3690211e-08 -212.40388 0 636801 -212.40388 -212.40388 -5.816493e-09 -6.0925221e-09 4.5599977e-09 -1.5916955e-08 -212.40388 0 Loop time of 28.7957 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 = -212.403848625 -212.403878881 -212.403878881 Force two-norm initial, final = 0.135621 1.22248e-10 Force max component initial, final = 0.0950329 4.98518e-11 Final line search alpha, max atom move = 1 4.98518e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.912 | 26.912 | 26.912 | 0.0 | 93.46 Neigh | 0.092714 | 0.092714 | 0.092714 | 0.0 | 0.32 Comm | 0.37088 | 0.37088 | 0.37088 | 0.0 | 1.29 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.023034 | 0.023034 | 0.023034 | 0.0 | 0.08 Other | | 1.397 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 636801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636801 -212.38548 -212.38548 7.3760902 -56.331109 33.525804 44.933576 -212.38548 0 636900 -212.38569 -212.38569 0.050456993 0.064281861 0.11081639 -0.023727272 -212.38569 0 637000 -212.38569 -212.38569 0.025910992 -0.07789052 0.16437059 -0.008747096 -212.38569 0 637100 -212.38569 -212.38569 0.077181712 -0.11228878 0.179336 0.16449791 -212.38569 0 637200 -212.38569 -212.38569 0.0014143632 -0.0050301874 -0.0077549286 0.017028206 -212.38569 0 637300 -212.38569 -212.38569 -0.00063347942 -0.00066897398 -0.0009798441 -0.00025162018 -212.38569 0 637400 -212.38569 -212.38569 -2.661555e-06 -4.7244311e-06 1.1801857e-05 -1.5062091e-05 -212.38569 0 637500 -212.38569 -212.38569 -6.2246506e-08 -1.2764454e-07 -3.1190647e-08 -2.790433e-08 -212.38569 0 637600 -212.38569 -212.38569 1.7536944e-10 8.2736818e-11 9.2883533e-10 -4.8546384e-10 -212.38569 0 637666 -212.38569 -212.38569 -1.3400381e-09 -1.04594e-09 -2.755436e-10 -2.6986306e-09 -212.38569 0 Loop time of 26.5576 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 = -212.385484739 -212.385690389 -212.385690389 Force two-norm initial, final = 0.250693 9.14208e-12 Force max component initial, final = 0.176432 8.45152e-12 Final line search alpha, max atom move = 1 8.45152e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.9 | 24.9 | 24.9 | 0.0 | 93.76 Neigh | 0.20956 | 0.20956 | 0.20956 | 0.0 | 0.79 Comm | 0.40036 | 0.40036 | 0.40036 | 0.0 | 1.51 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0023844 | 0.0023844 | 0.0023844 | 0.0 | 0.01 Other | | 1.045 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 637666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637666 -212.35443 -212.35443 14.486985 -68.659569 37.623525 74.497 -212.35443 0 637700 -212.35491 -212.35491 0.13714541 -0.28325857 0.54177546 0.15291933 -212.35491 0 637800 -212.35495 -212.35495 0.10319971 0.044367053 0.16608042 0.099151652 -212.35495 0 637900 -212.35495 -212.35495 0.084038621 0.19679682 0.0084127559 0.046906287 -212.35495 0 638000 -212.35495 -212.35495 -0.00067570299 0.0041367047 -0.034313161 0.028149347 -212.35495 0 638100 -212.35495 -212.35495 0.0012956682 0.00044893195 0.00041912943 0.0030189432 -212.35495 0 638200 -212.35495 -212.35495 2.3702709e-06 -2.8598845e-05 1.7577223e-05 1.8132435e-05 -212.35495 0 638256 -212.35495 -212.35495 1.0640733e-05 1.7854136e-05 9.1905404e-06 4.8775222e-06 -212.35495 0 Loop time of 18.5795 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 = -212.354431307 -212.354950297 -212.354950297 Force two-norm initial, final = 0.342128 6.69962e-08 Force max component initial, final = 0.233339 5.59449e-08 Final line search alpha, max atom move = 1 5.59449e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.876 | 16.876 | 16.876 | 0.0 | 90.83 Neigh | 0.62711 | 0.62711 | 0.62711 | 0.0 | 3.38 Comm | 0.24828 | 0.24828 | 0.24828 | 0.0 | 1.34 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0016747 | 0.0016747 | 0.0016747 | 0.0 | 0.01 Other | | 0.8263 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 638256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638256 -212.31477 -212.31477 17.634079 -81.146459 39.04808 95.000616 -212.31477 0 638300 -212.31555 -212.31555 -3.1248286 -5.4616448 2.2689352 -6.1817763 -212.31555 0 638400 -212.3156 -212.3156 -2.1643836 0.84833524 -4.0826686 -3.2588176 -212.3156 0 638500 -212.3156 -212.3156 0.075529108 0.085929657 0.23973182 -0.09907415 -212.3156 0 638600 -212.3156 -212.3156 -0.018812916 -0.057312737 -0.20938817 0.21026216 -212.3156 0 638700 -212.3156 -212.3156 -0.10681707 -0.068132625 -0.11691796 -0.13540061 -212.3156 0 638800 -212.3156 -212.3156 -0.00029630377 -0.0010363694 -0.00032997774 0.0004774358 -212.3156 0 638900 -212.3156 -212.3156 0.00061873634 -2.5832409e-05 -0.00010291978 0.0019849612 -212.3156 0 639000 -212.3156 -212.3156 -7.7345006e-06 -1.457589e-06 -1.6451704e-05 -5.2942092e-06 -212.3156 0 639100 -212.3156 -212.3156 -1.4183096e-07 4.8605839e-07 -1.6627923e-06 7.5124101e-07 -212.3156 0 639200 -212.3156 -212.3156 -2.0927722e-07 5.7569536e-08 -8.6481926e-07 1.7941806e-07 -212.3156 0 639300 -212.3156 -212.3156 -5.5109382e-08 3.0369548e-07 -6.8547048e-07 2.1644685e-07 -212.3156 0 639385 -212.3156 -212.3156 -2.8481727e-10 -9.8178635e-10 -9.5415119e-10 1.0814857e-09 -212.3156 0 Loop time of 35.0001 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 = -212.314768334 -212.315597114 -212.315597114 Force two-norm initial, final = 0.414905 2.01074e-11 Force max component initial, final = 0.297588 4.62486e-12 Final line search alpha, max atom move = 1 4.62486e-12 Iterations, force evaluations = 1129 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.361 | 32.361 | 32.361 | 0.0 | 92.46 Neigh | 0.46083 | 0.46083 | 0.46083 | 0.0 | 1.32 Comm | 0.4769 | 0.4769 | 0.4769 | 0.0 | 1.36 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.043721 | 0.043721 | 0.043721 | 0.0 | 0.12 Other | | 1.657 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 639385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639385 -212.27104 -212.27104 17.178037 -86.221923 37.020766 100.73527 -212.27104 0 639400 -212.27183 -212.27183 -5.7847461 6.8075939 -7.6686739 -16.493158 -212.27183 0 639500 -212.27201 -212.27201 -0.094711704 -0.22388907 -0.0034456572 -0.056800385 -212.27201 0 639600 -212.27201 -212.27201 0.026649983 -0.21665739 -0.15455999 0.45116733 -212.27201 0 639700 -212.27201 -212.27201 -0.019865914 -0.29516148 0.075087841 0.1604759 -212.27201 0 639800 -212.27201 -212.27201 0.053775488 0.06597015 -0.037539111 0.13289542 -212.27201 0 639900 -212.27201 -212.27201 -0.0024452404 0.021967383 -0.0043730676 -0.024930036 -212.27201 0 640000 -212.27201 -212.27201 -0.0097673615 -0.003517935 -0.021927608 -0.0038565415 -212.27201 0 640100 -212.27201 -212.27201 -2.950437e-06 0.00049913113 0.00094441426 -0.0014523967 -212.27201 0 640101 -212.27201 -212.27201 0.00010581755 0.00011092457 9.8392354e-05 0.00010813572 -212.27201 0 Loop time of 22.3561 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.271039379 -212.27201401 -212.27201401 Force two-norm initial, final = 0.437001 2.06062e-06 Force max component initial, final = 0.31559 4.20797e-07 Final line search alpha, max atom move = 1 4.20797e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.458 | 20.458 | 20.458 | 0.0 | 91.51 Neigh | 0.42901 | 0.42901 | 0.42901 | 0.0 | 1.92 Comm | 0.39963 | 0.39963 | 0.39963 | 0.0 | 1.79 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.09 Modify | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 0.01 Other | | 1.046 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 640101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640101 -212.2271 -212.2271 16.252469 -85.539665 33.979569 100.3175 -212.2271 0 640200 -212.22806 -212.22806 -0.51237574 -0.99636603 -1.0931635 0.55240227 -212.22806 0 640300 -212.22807 -212.22807 0.047427501 0.012167557 0.052999444 0.077115501 -212.22807 0 640400 -212.22807 -212.22807 -0.0056077334 0.019201349 -0.030911441 -0.0051131082 -212.22807 0 640500 -212.22807 -212.22807 -0.00068008626 -0.00041648581 -0.00039859209 -0.0012251809 -212.22807 0 640600 -212.22807 -212.22807 -3.3869413e-07 1.5707062e-06 1.2354965e-06 -3.8222851e-06 -212.22807 0 640700 -212.22807 -212.22807 8.043906e-09 2.0860421e-08 -5.159718e-08 5.4868477e-08 -212.22807 0 640800 -212.22807 -212.22807 -1.6785835e-08 -9.9984377e-09 -2.3531263e-08 -1.6827804e-08 -212.22807 0 640900 -212.22807 -212.22807 -3.1403489e-09 -1.8464618e-09 -3.2708444e-09 -4.3037404e-09 -212.22807 0 640905 -212.22807 -212.22807 4.5772897e-09 7.6258675e-09 5.9030403e-09 2.0296138e-10 -212.22807 0 Loop time of 25.3433 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 = -212.227099408 -212.228074581 -212.228074581 Force two-norm initial, final = 0.432494 3.05718e-11 Force max component initial, final = 0.314325 2.39052e-11 Final line search alpha, max atom move = 1 2.39052e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.573 | 23.573 | 23.573 | 0.0 | 93.01 Neigh | 0.51591 | 0.51591 | 0.51591 | 0.0 | 2.04 Comm | 0.41415 | 0.41415 | 0.41415 | 0.0 | 1.63 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0022707 | 0.0022707 | 0.0022707 | 0.0 | 0.01 Other | | 0.8381 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 640905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640905 -212.18637 -212.18637 16.480042 -76.881466 30.037458 96.284134 -212.18637 0 641000 -212.18719 -212.18719 0.88814682 -2.4481207 1.434028 3.6785331 -212.18719 0 641100 -212.1872 -212.1872 0.010440199 -0.0011190747 0.013967727 0.018471944 -212.1872 0 641200 -212.1872 -212.1872 0.010819557 0.011296866 0.0078327835 0.01332902 -212.1872 0 641300 -212.1872 -212.1872 5.058245e-07 -1.2634877e-07 2.9406415e-06 -1.2968193e-06 -212.1872 0 641310 -212.1872 -212.1872 3.3534287e-06 2.820493e-06 1.7438727e-07 7.0654058e-06 -212.1872 0 Loop time of 12.8253 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.186367903 -212.187202736 -212.187202736 Force two-norm initial, final = 0.40292 1.1816e-07 Force max component initial, final = 0.301727 3.13091e-08 Final line search alpha, max atom move = 1 3.13091e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.666 | 11.666 | 11.666 | 0.0 | 90.96 Neigh | 0.37717 | 0.37717 | 0.37717 | 0.0 | 2.94 Comm | 0.21209 | 0.21209 | 0.21209 | 0.0 | 1.65 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.01 Other | | 0.5689 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641310 -212.15148 -212.15148 16.665026 -62.254844 25.626796 86.623127 -212.15148 0 641400 -212.15209 -212.15209 -0.93864815 0.6097719 -3.4322147 0.006498316 -212.15209 0 641500 -212.15211 -212.15211 0.065148315 -0.16427083 0.63881379 -0.27909802 -212.15211 0 641600 -212.15211 -212.15211 -0.4143224 -0.15486586 -1.1060415 0.017940196 -212.15211 0 641700 -212.15211 -212.15211 -0.035442177 -0.035432519 -0.027665878 -0.043228134 -212.15211 0 641800 -212.15211 -212.15211 -0.016074804 0.037950637 -0.024297534 -0.061877517 -212.15211 0 641900 -212.15211 -212.15211 -0.00018158932 0.0010314602 -0.00033908955 -0.0012371386 -212.15211 0 642000 -212.15211 -212.15211 -9.9783024e-05 -0.00087597941 0.0002148305 0.00036179984 -212.15211 0 642100 -212.15211 -212.15211 3.591649e-08 4.2341855e-07 -4.5192558e-07 1.362565e-07 -212.15211 0 642138 -212.15211 -212.15211 -4.9141243e-08 7.2895836e-08 -1.6133298e-07 -5.898659e-08 -212.15211 0 Loop time of 26.0684 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.151480137 -212.152108728 -212.152108728 Force two-norm initial, final = 0.348575 5.88514e-10 Force max component initial, final = 0.271485 5.05633e-10 Final line search alpha, max atom move = 1 5.05633e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.53 | 23.53 | 23.53 | 0.0 | 90.26 Neigh | 1.0659 | 1.0659 | 1.0659 | 0.0 | 4.09 Comm | 0.31858 | 0.31858 | 0.31858 | 0.0 | 1.22 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0022576 | 0.0022576 | 0.0022576 | 0.0 | 0.01 Other | | 1.151 | | | 4.42 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: 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 = 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 : 642138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642138 -212.12443 -212.12443 10.106588 -50.210438 18.33251 62.197691 -212.12443 0 642200 -212.12478 -212.12478 0.47331266 -0.38597659 1.0430556 0.76285895 -212.12478 0 642300 -212.12479 -212.12479 0.077370607 0.13382152 0.28052324 -0.18223294 -212.12479 0 642400 -212.12479 -212.12479 -0.04812875 -0.095094078 0.014480734 -0.063772906 -212.12479 0 642500 -212.12479 -212.12479 -0.028853904 -0.0073555885 -0.027069578 -0.052136546 -212.12479 0 642600 -212.12479 -212.12479 -0.0052928298 -0.01619388 -0.0076372363 0.0079526264 -212.12479 0 642700 -212.12479 -212.12479 -0.0010732805 -0.00082854915 -0.0007800445 -0.0016112479 -212.12479 0 642800 -212.12479 -212.12479 -6.6787118e-05 -0.00023141451 8.7818269e-05 -5.6765117e-05 -212.12479 0 642900 -212.12479 -212.12479 -1.685897e-07 1.6272103e-06 1.4150539e-06 -3.5480333e-06 -212.12479 0 643000 -212.12479 -212.12479 1.9007384e-09 1.0058599e-09 4.8269165e-09 -1.3056127e-10 -212.12479 0 643094 -212.12479 -212.12479 -1.7320538e-09 -3.2197992e-09 -1.9382369e-09 -3.8125472e-11 -212.12479 0 Loop time of 29.5957 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 = -212.124433562 -212.124792919 -212.124792919 Force two-norm initial, final = 0.260845 1.23657e-11 Force max component initial, final = 0.194957 1.00949e-11 Final line search alpha, max atom move = 1 1.00949e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.347 | 27.347 | 27.347 | 0.0 | 92.40 Neigh | 0.4679 | 0.4679 | 0.4679 | 0.0 | 1.58 Comm | 0.48644 | 0.48644 | 0.48644 | 0.0 | 1.64 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0025601 | 0.0025601 | 0.0025601 | 0.0 | 0.01 Other | | 1.291 | | | 4.36 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: 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 = 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 : 643094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643094 -212.10665 -212.10665 9.0232551 -30.693821 12.257177 45.50641 -212.10665 0 643100 -212.10676 -212.10676 0.25507164 -1.2347276 0.13228175 1.8676608 -212.10676 0 643200 -212.10682 -212.10682 -1.0826439 -0.80046604 -2.1631051 -0.28436047 -212.10682 0 643300 -212.10682 -212.10682 0.00026625601 -0.027980159 -0.037436183 0.066215111 -212.10682 0 643400 -212.10682 -212.10682 0.00035555298 0.00085686136 0.00015369735 5.6100227e-05 -212.10682 0 643500 -212.10682 -212.10682 -1.5455718e-06 1.9225207e-05 -2.7538347e-05 3.6764244e-06 -212.10682 0 643600 -212.10682 -212.10682 -8.1126711e-09 -1.5064471e-09 -2.8436645e-10 -2.25472e-08 -212.10682 0 643673 -212.10682 -212.10682 2.7572865e-09 -2.8393841e-10 1.0901658e-08 -2.34586e-09 -212.10682 0 Loop time of 17.894 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.1066521 -212.106820193 -212.106820193 Force two-norm initial, final = 0.178799 4.61684e-11 Force max component initial, final = 0.14265 3.41739e-11 Final line search alpha, max atom move = 1 3.41739e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.745 | 16.745 | 16.745 | 0.0 | 93.58 Neigh | 0.12405 | 0.12405 | 0.12405 | 0.0 | 0.69 Comm | 0.2633 | 0.2633 | 0.2633 | 0.0 | 1.47 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.01 Other | | 0.7598 | | | 4.25 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: 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 = 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 : 643673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643673 -212.09896 -212.09896 5.6880048 -10.165354 6.4245025 20.804866 -212.09896 0 643700 -212.09899 -212.09899 1.2302864 -0.27553575 1.380811 2.5855839 -212.09899 0 643800 -212.099 -212.099 0.067497359 0.092779779 0.12302628 -0.013313978 -212.099 0 643900 -212.099 -212.099 0.003822849 -0.011126065 0.018524012 0.0040705995 -212.099 0 643951 -212.099 -212.099 -0.00090080877 -0.006501693 0.0033875757 0.000411691 -212.099 0 Loop time of 8.56356 on 1 procs for 278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.098957568 -212.09899555 -212.09899555 Force two-norm initial, final = 0.0766305 2.81462e-05 Force max component initial, final = 0.0652216 2.03838e-05 Final line search alpha, max atom move = 1 2.03838e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.93 | 7.93 | 7.93 | 0.0 | 92.60 Neigh | 0.21389 | 0.21389 | 0.21389 | 0.0 | 2.50 Comm | 0.059102 | 0.059102 | 0.059102 | 0.0 | 0.69 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.25 Other | | 0.3394 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 643951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643951 -212.10166 -212.10166 -2.4363577 1.4299342 -2.0656366 -6.6733708 -212.10166 0 644000 -212.10167 -212.10167 -0.06793128 -0.0089957206 -0.14972767 -0.045070453 -212.10167 0 644100 -212.10167 -212.10167 -0.033763937 -0.036969565 -0.082662943 0.018340697 -212.10167 0 644200 -212.10167 -212.10167 -0.059913582 0.0031753258 -0.21591344 0.032997364 -212.10167 0 644300 -212.10167 -212.10167 -0.017320286 -0.01513006 -0.048907398 0.012076599 -212.10167 0 644400 -212.10167 -212.10167 -2.769449e-06 0.00028192597 0.00032671246 -0.00061694678 -212.10167 0 644500 -212.10167 -212.10167 1.7441624e-06 2.5906182e-06 2.3240665e-06 3.1780241e-07 -212.10167 0 644600 -212.10167 -212.10167 8.0573168e-08 3.2802529e-07 -1.17469e-07 3.1163215e-08 -212.10167 0 644700 -212.10167 -212.10167 2.4032592e-09 -3.3399949e-09 -6.8779063e-09 1.7427679e-08 -212.10167 0 644800 -212.10167 -212.10167 7.7957555e-09 1.4141936e-08 1.0099069e-08 -8.5373861e-10 -212.10167 0 644900 -212.10167 -212.10167 -6.6331829e-09 -2.4093202e-08 6.86906e-09 -2.6754071e-09 -212.10167 0 644955 -212.10167 -212.10167 -2.5236883e-09 -1.5777317e-09 7.7325444e-09 -1.3725878e-08 -212.10167 0 Loop time of 30.7066 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 = -212.101661944 -212.101669742 -212.101669742 Force two-norm initial, final = 0.0232457 5.2659e-11 Force max component initial, final = 0.0209213 4.30312e-11 Final line search alpha, max atom move = 1 4.30312e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.713 | 28.713 | 28.713 | 0.0 | 93.51 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 0.04 Comm | 0.42913 | 0.42913 | 0.42913 | 0.0 | 1.40 Output | 0.037124 | 0.037124 | 0.037124 | 0.0 | 0.12 Modify | 0.0026808 | 0.0026808 | 0.0026808 | 0.0 | 0.01 Other | | 1.513 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 644955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644955 -212.11463 -212.11463 -6.5625917 20.2981 -8.2116832 -31.774192 -212.11463 0 645000 -212.11471 -212.11471 1.2711713 0.73949929 1.8499998 1.2240149 -212.11471 0 645100 -212.11472 -212.11472 0.3010423 0.76351179 -0.072124436 0.21173956 -212.11472 0 645200 -212.11472 -212.11472 -0.011861239 0.30929156 -0.059702651 -0.28517263 -212.11472 0 645300 -212.11472 -212.11472 0.0090522631 0.15992992 -0.095289251 -0.037483877 -212.11472 0 645400 -212.11472 -212.11472 0.0030270123 -0.0030758028 0.0055874402 0.0065693994 -212.11472 0 645500 -212.11472 -212.11472 4.1556617e-06 1.1837089e-05 2.4166707e-06 -1.7867746e-06 -212.11472 0 645509 -212.11472 -212.11472 -6.6918336e-06 -7.9884485e-06 -7.3477094e-06 -4.7393428e-06 -212.11472 0 Loop time of 17.0473 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.114634649 -212.114719512 -212.114719512 Force two-norm initial, final = 0.122792 5.40576e-08 Force max component initial, final = 0.0996118 2.50408e-08 Final line search alpha, max atom move = 1 2.50408e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 93.11 Neigh | 0.21416 | 0.21416 | 0.21416 | 0.0 | 1.26 Comm | 0.24903 | 0.24903 | 0.24903 | 0.0 | 1.46 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.01 Other | | 0.7088 | | | 4.16 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: 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 = 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 : 645509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645509 -212.13732 -212.13732 -8.8576559 38.204115 -14.134728 -50.642355 -212.13732 0 645600 -212.13756 -212.13756 2.4271871 1.0717674 1.7813008 4.4284931 -212.13756 0 645700 -212.13756 -212.13756 -0.51390281 -0.3596975 -0.40298707 -0.77902386 -212.13756 0 645800 -212.13756 -212.13756 0.11626512 0.3871351 0.11063913 -0.14897888 -212.13756 0 645900 -212.13757 -212.13757 0.058361731 0.13204983 0.077498255 -0.03446289 -212.13757 0 646000 -212.13757 -212.13757 -0.0051936811 -0.0038521742 -0.027048081 0.015319212 -212.13757 0 646100 -212.13757 -212.13757 -0.0030805349 -0.0042604274 0.0020484132 -0.0070295906 -212.13757 0 646200 -212.13757 -212.13757 -0.00069210836 0.0042002605 -0.0037116732 -0.0025649123 -212.13757 0 646300 -212.13757 -212.13757 9.8281939e-07 9.2705672e-06 -7.3891911e-06 1.067082e-06 -212.13757 0 646400 -212.13757 -212.13757 -5.3744296e-12 -1.2912023e-09 5.5965206e-10 7.1542698e-10 -212.13757 0 646500 -212.13757 -212.13757 -6.387775e-10 1.2227864e-08 6.9993169e-10 -1.4844128e-08 -212.13757 0 646584 -212.13757 -212.13757 2.4568994e-10 2.6906859e-10 2.8620457e-10 1.8179667e-10 -212.13757 0 Loop time of 33.6369 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.137322828 -212.137565143 -212.137565143 Force two-norm initial, final = 0.206894 3.6116e-12 Force max component initial, final = 0.158756 8.97205e-13 Final line search alpha, max atom move = 1 8.97205e-13 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.75 | 30.75 | 30.75 | 0.0 | 91.42 Neigh | 0.90534 | 0.90534 | 0.90534 | 0.0 | 2.69 Comm | 0.57078 | 0.57078 | 0.57078 | 0.0 | 1.70 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.003005 | 0.003005 | 0.003005 | 0.0 | 0.01 Other | | 1.407 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 646584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646584 -212.16856 -212.16856 -14.060111 53.459202 -21.023344 -74.616191 -212.16856 0 646600 -212.16895 -212.16895 -3.1556701 -5.6796712 -1.4339792 -2.3533598 -212.16895 0 646700 -212.16903 -212.16903 0.42407466 0.61523126 0.044558156 0.61243457 -212.16903 0 646800 -212.16904 -212.16904 0.0531027 0.075781633 0.078056477 0.0054699891 -212.16904 0 646900 -212.16904 -212.16904 0.093390518 -0.046345394 0.15227079 0.17424616 -212.16904 0 647000 -212.16904 -212.16904 -0.010871639 0.0078947975 -0.0099206681 -0.030589046 -212.16904 0 647100 -212.16904 -212.16904 -1.343894e-05 -5.4251765e-05 6.1429959e-05 -4.7495014e-05 -212.16904 0 647200 -212.16904 -212.16904 -1.7758123e-06 4.9367175e-06 2.2925146e-06 -1.2556669e-05 -212.16904 0 647300 -212.16904 -212.16904 -1.5257078e-09 1.8481284e-08 -1.9398724e-08 -3.6596828e-09 -212.16904 0 647385 -212.16904 -212.16904 2.3833844e-09 -3.2119265e-09 -4.0687379e-09 1.4430818e-08 -212.16904 0 Loop time of 24.861 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.168558325 -212.169036688 -212.169036688 Force two-norm initial, final = 0.299276 7.30174e-11 Force max component initial, final = 0.233894 4.52393e-11 Final line search alpha, max atom move = 1 4.52393e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.055 | 23.055 | 23.055 | 0.0 | 92.74 Neigh | 0.53068 | 0.53068 | 0.53068 | 0.0 | 2.13 Comm | 0.42244 | 0.42244 | 0.42244 | 0.0 | 1.70 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 0.01 Other | | 0.8498 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 647385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647385 -212.20661 -212.20661 -18.394101 65.988831 -27.675751 -93.495382 -212.20661 0 647400 -212.2072 -212.2072 8.7929336 1.3438057 21.313077 3.7219186 -212.2072 0 647500 -212.20734 -212.20734 -1.1597483 0.41771343 -2.3224852 -1.5744733 -212.20734 0 647600 -212.20734 -212.20734 -0.089029945 0.53710698 -0.55071 -0.25348682 -212.20734 0 647700 -212.20734 -212.20734 -0.23801891 -0.83449132 -0.044328609 0.16476319 -212.20734 0 647800 -212.20734 -212.20734 -0.025340269 0.0049137429 0.0082703935 -0.089204942 -212.20734 0 647900 -212.20734 -212.20734 0.019574087 0.027510401 0.026297191 0.0049146698 -212.20734 0 647954 -212.20734 -212.20734 2.65867e-05 -4.8245614e-05 0.0002945353 -0.00016652959 -212.20734 0 Loop time of 17.9759 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.206613375 -212.207343934 -212.207343934 Force two-norm initial, final = 0.373891 2.94251e-06 Force max component initial, final = 0.293043 9.23165e-07 Final line search alpha, max atom move = 1 9.23165e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.989 | 15.989 | 15.989 | 0.0 | 88.95 Neigh | 0.80777 | 0.80777 | 0.80777 | 0.0 | 4.49 Comm | 0.35767 | 0.35767 | 0.35767 | 0.0 | 1.99 Output | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.11 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.12 Other | | 0.7787 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 647954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647954 -212.24924 -212.24924 -16.675261 77.826983 -31.305113 -96.547653 -212.24924 0 648000 -212.25007 -212.25007 1.9735483 -6.9437794 -2.6146149 15.479039 -212.25007 0 648100 -212.25012 -212.25012 0.52373939 -0.50552633 -0.43591142 2.5126559 -212.25012 0 648200 -212.25012 -212.25012 0.39075068 1.0959752 -0.71682316 0.79310001 -212.25012 0 648300 -212.25013 -212.25013 0.016848401 0.092525925 -0.057052938 0.015072214 -212.25013 0 648400 -212.25013 -212.25013 -0.083311782 -0.069303451 -0.18698331 0.0063514108 -212.25013 0 648500 -212.25013 -212.25013 -2.440548e-05 3.750529e-05 -8.31249e-05 -2.7596829e-05 -212.25013 0 648600 -212.25013 -212.25013 -1.6282363e-06 -2.3242503e-06 -7.6878886e-07 -1.7916699e-06 -212.25013 0 648679 -212.25013 -212.25013 2.2599599e-09 -5.7089292e-08 5.5385057e-08 8.4841146e-09 -212.25013 0 Loop time of 22.9343 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.249238236 -212.250125873 -212.250125873 Force two-norm initial, final = 0.406303 2.6406e-10 Force max component initial, final = 0.30257 1.78833e-10 Final line search alpha, max atom move = 1 1.78833e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.816 | 20.816 | 20.816 | 0.0 | 90.76 Neigh | 0.63551 | 0.63551 | 0.63551 | 0.0 | 2.77 Comm | 0.47441 | 0.47441 | 0.47441 | 0.0 | 2.07 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.10 Other | | 0.9855 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 648679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648679 -212.29339 -212.29339 -17.160884 80.403344 -34.126681 -97.759316 -212.29339 0 648700 -212.29421 -212.29421 -11.431123 -5.4239012 -32.106471 3.2370051 -212.29421 0 648800 -212.29435 -212.29435 -0.23217247 -0.010874125 -0.13907358 -0.5465697 -212.29435 0 648900 -212.29435 -212.29435 0.18791378 -0.11803885 0.19960211 0.48217808 -212.29435 0 649000 -212.29435 -212.29435 -0.17887333 -0.52660827 -0.28355128 0.27353956 -212.29435 0 649100 -212.29435 -212.29435 0.011034307 -0.0086827959 0.04406208 -0.0022763637 -212.29435 0 649200 -212.29435 -212.29435 0.020909269 0.023107912 0.0059913857 0.033628511 -212.29435 0 649300 -212.29435 -212.29435 -0.0069285661 -0.016200738 0.0057406329 -0.010325593 -212.29435 0 649400 -212.29435 -212.29435 -0.053658278 -0.092841892 -0.059148311 -0.0089846319 -212.29435 0 649500 -212.29435 -212.29435 9.2475884e-05 8.5851951e-05 0.0004114797 -0.000219904 -212.29435 0 649600 -212.29435 -212.29435 -4.2368347e-06 -5.1318117e-05 2.7305647e-05 1.1301966e-05 -212.29435 0 649615 -212.29435 -212.29435 -2.7590052e-06 -1.9488276e-06 -9.7438059e-06 3.415618e-06 -212.29435 0 Loop time of 29.3004 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 = -212.293385734 -212.294349965 -212.294349965 Force two-norm initial, final = 0.416454 9.1447e-08 Force max component initial, final = 0.306326 3.05331e-08 Final line search alpha, max atom move = 1 3.05331e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.104 | 27.104 | 27.104 | 0.0 | 92.51 Neigh | 0.49862 | 0.49862 | 0.49862 | 0.0 | 1.70 Comm | 0.34649 | 0.34649 | 0.34649 | 0.0 | 1.18 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0028656 | 0.0028656 | 0.0028656 | 0.0 | 0.01 Other | | 1.348 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 67 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 : 649615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649615 -212.33544 -212.33544 -16.100936 80.096074 -36.019821 -92.37906 -212.33544 0 649700 -212.33632 -212.33632 0.70686235 0.55307178 1.6653081 -0.097792884 -212.33632 0 649800 -212.33632 -212.33632 -0.10185988 -0.44832284 0.17619751 -0.0334543 -212.33632 0 649900 -212.33632 -212.33632 -0.019921407 -0.095914668 -0.0027882556 0.038938702 -212.33632 0 649998 -212.33632 -212.33632 0.0057958627 0.0083424707 -0.00063378288 0.0096789003 -212.33632 0 Loop time of 12.4229 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.335438733 -212.33632065 -212.33632065 Force two-norm initial, final = 0.404612 4.31601e-05 Force max component initial, final = 0.289425 3.03288e-05 Final line search alpha, max atom move = 1 3.03288e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 88.85 Neigh | 0.70206 | 0.70206 | 0.70206 | 0.0 | 5.65 Comm | 0.21361 | 0.21361 | 0.21361 | 0.0 | 1.72 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.017459 | 0.017459 | 0.017459 | 0.0 | 0.14 Other | | 0.4523 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 649998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649998 -212.37126 -212.37126 -16.074161 73.623617 -37.331255 -84.514847 -212.37126 0 650000 -212.37135 -212.37135 -9.2207518 -12.993823 -10.592911 -4.0755212 -212.37135 0 650100 -212.37193 -212.37193 0.20340426 1.0834747 -0.2033323 -0.2699296 -212.37193 0 650200 -212.37193 -212.37193 -0.023069625 -0.074646394 -0.031445664 0.036883184 -212.37193 0 650300 -212.37193 -212.37193 -0.0027595066 -0.00088834257 0.00033245266 -0.0077226299 -212.37193 0 650400 -212.37193 -212.37193 0.0036998201 0.00087298627 -0.0017215391 0.011948013 -212.37193 0 650500 -212.37193 -212.37193 -0.00012467461 -0.00024490309 4.0790893e-05 -0.00016991163 -212.37193 0 650600 -212.37193 -212.37193 1.0807456e-06 8.6334978e-07 1.4021915e-06 9.7669557e-07 -212.37193 0 650700 -212.37193 -212.37193 -5.2376124e-08 -2.557114e-07 1.6481153e-08 8.2101876e-08 -212.37193 0 650800 -212.37193 -212.37193 -3.7135638e-11 -9.0734957e-10 1.5729502e-10 6.3864764e-10 -212.37193 0 650831 -212.37193 -212.37193 -2.6689691e-10 -2.1555363e-10 2.6447218e-10 -8.4960929e-10 -212.37193 0 Loop time of 25.9444 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.371258301 -212.371934953 -212.371934953 Force two-norm initial, final = 0.374269 3.20679e-12 Force max component initial, final = 0.264754 2.66188e-12 Final line search alpha, max atom move = 1 2.66188e-12 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.805 | 23.805 | 23.805 | 0.0 | 91.75 Neigh | 0.51468 | 0.51468 | 0.51468 | 0.0 | 1.98 Comm | 0.47841 | 0.47841 | 0.47841 | 0.0 | 1.84 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.09 Other | | 1.123 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 650831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650831 -212.3966 -212.3966 -8.4409583 64.864892 -34.633456 -55.554311 -212.3966 0 650900 -212.39691 -212.39691 3.9454379 3.4276511 3.985141 4.4235215 -212.39691 0 651000 -212.39694 -212.39694 0.050299591 -0.30790458 1.3352367 -0.87643332 -212.39694 0 651100 -212.39694 -212.39694 -0.10237603 0.30918139 -0.2014156 -0.41489387 -212.39694 0 651200 -212.39694 -212.39694 -0.50797553 -0.81772495 0.13001056 -0.83621219 -212.39694 0 651300 -212.39694 -212.39694 -0.18399094 -0.099520802 -0.40806454 -0.044387478 -212.39694 0 651400 -212.39694 -212.39694 -0.11327349 -0.16271896 0.025076109 -0.20217761 -212.39694 0 651500 -212.39694 -212.39694 -0.03312786 -0.014106678 -0.079304763 -0.0059721379 -212.39694 0 651600 -212.39694 -212.39694 -0.0072073844 -0.01680642 0.0021076191 -0.0069233518 -212.39694 0 651700 -212.39694 -212.39694 -6.3665604e-06 -7.267781e-06 -4.6875972e-06 -7.1443029e-06 -212.39694 0 651800 -212.39694 -212.39694 1.7238682e-09 3.3180532e-09 1.0915675e-09 7.619838e-10 -212.39694 0 651900 -212.39694 -212.39694 -8.8247333e-10 -2.217683e-09 -1.609786e-10 -2.6875836e-10 -212.39694 0 651986 -212.39694 -212.39694 -2.0217465e-09 -1.6524184e-09 -4.8988721e-09 4.8605091e-10 -212.39694 0 Loop time of 36.8261 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 = -212.396596492 -212.396944249 -212.396944249 Force two-norm initial, final = 0.291369 1.76818e-11 Force max component initial, final = 0.203175 1.53466e-11 Final line search alpha, max atom move = 1 1.53466e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.351 | 33.351 | 33.351 | 0.0 | 90.56 Neigh | 1.3438 | 1.3438 | 1.3438 | 0.0 | 3.65 Comm | 0.61264 | 0.61264 | 0.61264 | 0.0 | 1.66 Output | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.00 Modify | 0.023417 | 0.023417 | 0.023417 | 0.0 | 0.06 Other | | 1.495 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 184 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 : 651986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651986 -212.40781 -212.40781 -4.1104084 46.228505 -32.180089 -26.379641 -212.40781 0 652000 -212.40788 -212.40788 -4.4686291 -7.7978748 -3.387388 -2.2206244 -212.40788 0 652100 -212.4079 -212.4079 0.4202249 0.6919142 -0.053848873 0.62260936 -212.4079 0 652200 -212.4079 -212.4079 0.40575009 0.24172371 0.7308391 0.24468747 -212.4079 0 652300 -212.4079 -212.4079 -0.047697514 0.13703087 -0.28778874 0.0076653279 -212.4079 0 652400 -212.4079 -212.4079 0.046488942 0.14579537 0.08804929 -0.094377832 -212.4079 0 652500 -212.4079 -212.4079 0.0084392157 -0.043402548 0.0090478739 0.059672321 -212.4079 0 652600 -212.4079 -212.4079 0.0014189873 0.0020923117 -0.00024622403 0.0024108742 -212.4079 0 652700 -212.4079 -212.4079 -8.8947701e-07 0.00055469874 -0.00059424237 3.6875197e-05 -212.4079 0 652800 -212.4079 -212.4079 -5.566775e-09 -8.3941627e-09 9.5493236e-10 -9.2610946e-09 -212.4079 0 652802 -212.4079 -212.4079 -6.3934766e-07 -1.2729478e-06 -1.0559845e-06 4.1088938e-07 -212.4079 0 Loop time of 25.0184 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 = -212.407805144 -212.407898805 -212.407898805 Force two-norm initial, final = 0.195705 5.36731e-09 Force max component initial, final = 0.144792 3.98601e-09 Final line search alpha, max atom move = 1 3.98601e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.325 | 23.325 | 23.325 | 0.0 | 93.23 Neigh | 0.27572 | 0.27572 | 0.27572 | 0.0 | 1.10 Comm | 0.32119 | 0.32119 | 0.32119 | 0.0 | 1.28 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 1.094 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 652802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652802 -212.40242 -212.40242 3.5888409 24.515896 -28.38981 14.640437 -212.40242 0 652900 -212.40245 -212.40245 -0.43213119 -0.98743985 0.4980965 -0.80705022 -212.40245 0 653000 -212.40246 -212.40246 0.024505175 0.34365584 -0.58146128 0.31132096 -212.40246 0 653100 -212.40246 -212.40246 0.093687227 0.44939617 -0.18143492 0.013100428 -212.40246 0 653200 -212.40246 -212.40246 0.28204914 0.054524578 0.52201046 0.26961238 -212.40246 0 653300 -212.40246 -212.40246 0.0023455822 0.034615119 -0.11395478 0.08637641 -212.40246 0 653400 -212.40246 -212.40246 -0.020974826 -0.01127272 -0.019962779 -0.03168898 -212.40246 0 653500 -212.40246 -212.40246 0.015846876 -0.019506788 0.015492965 0.051554449 -212.40246 0 653600 -212.40246 -212.40246 6.1812541e-06 -0.00027727925 -0.00023081216 0.00052663517 -212.40246 0 653700 -212.40246 -212.40246 4.2740435e-06 1.1859256e-05 -3.5451588e-06 4.5080338e-06 -212.40246 0 653800 -212.40246 -212.40246 -9.7479062e-09 -3.3306522e-08 2.0344126e-09 2.0283911e-09 -212.40246 0 653900 -212.40246 -212.40246 -1.3022343e-09 -1.6509925e-09 -2.8916942e-09 6.359838e-10 -212.40246 0 653977 -212.40246 -212.40246 5.5166014e-10 -8.4484449e-10 7.8003814e-10 1.7197868e-09 -212.40246 0 Loop time of 35.8196 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402419207 -212.402458172 -212.402458172 Force two-norm initial, final = 0.126652 6.66438e-12 Force max component initial, final = 0.0889164 5.38625e-12 Final line search alpha, max atom move = 1 5.38625e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.691 | 33.691 | 33.691 | 0.0 | 94.06 Neigh | 0.13107 | 0.13107 | 0.13107 | 0.0 | 0.37 Comm | 0.3842 | 0.3842 | 0.3842 | 0.0 | 1.07 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.06 Modify | 0.002902 | 0.002902 | 0.002902 | 0.0 | 0.01 Other | | 1.59 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 653977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653977 -212.37973 -212.37973 10.906783 1.1073978 -21.757933 53.370885 -212.37973 0 654000 -212.37996 -212.37996 -0.057299376 1.3621246 0.40640925 -1.940432 -212.37996 0 654100 -212.38 -212.38 -0.08823008 -0.1513766 0.13915044 -0.25246409 -212.38 0 654200 -212.38 -212.38 0.22481567 0.081815813 0.4266783 0.16595289 -212.38 0 654300 -212.38 -212.38 0.025064644 0.081621293 -0.015049378 0.0086220157 -212.38 0 654400 -212.38 -212.38 0.013362944 0.007081352 0.012106168 0.020901311 -212.38 0 654500 -212.38 -212.38 0.00046502221 0.0076930739 -0.00022918986 -0.0060688175 -212.38 0 654600 -212.38 -212.38 -6.3848122e-06 0.0066784203 -0.00091033495 -0.0057872398 -212.38 0 654700 -212.38 -212.38 7.9910804e-06 0.00063450785 0.00083431773 -0.0014448523 -212.38 0 654800 -212.38 -212.38 -4.1580006e-08 -5.7297633e-08 1.2369713e-08 -7.9812098e-08 -212.38 0 654801 -212.38 -212.38 3.2275685e-07 1.6976266e-07 3.3772744e-07 4.6078046e-07 -212.38 0 Loop time of 25.3505 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.379731082 -212.379999122 -212.379999122 Force two-norm initial, final = 0.184205 1.9744e-09 Force max component initial, final = 0.16716 1.44307e-09 Final line search alpha, max atom move = 1 1.44307e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.473 | 23.473 | 23.473 | 0.0 | 92.59 Neigh | 0.63964 | 0.63964 | 0.63964 | 0.0 | 2.52 Comm | 0.3679 | 0.3679 | 0.3679 | 0.0 | 1.45 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0019224 | 0.0019224 | 0.0019224 | 0.0 | 0.01 Other | | 0.8674 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 654801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654801 -212.3412 -212.3412 16.912601 -24.314294 -15.063354 90.115451 -212.3412 0 654900 -212.3419 -212.3419 -0.72694416 1.6858557 -4.4768556 0.61016739 -212.3419 0 655000 -212.34191 -212.34191 -0.27691269 -0.56017189 -0.053517601 -0.21704857 -212.34191 0 655100 -212.34191 -212.34191 -0.24544654 -0.57295274 -0.35722266 0.19383578 -212.34191 0 655200 -212.34192 -212.34192 -0.088145299 -0.086524885 -0.14093564 -0.036975376 -212.34192 0 655300 -212.34192 -212.34192 0.013454169 0.0020167686 0.01610741 0.022238329 -212.34192 0 655400 -212.34192 -212.34192 -0.011133682 -0.020212235 -0.01684264 0.0036538303 -212.34192 0 655500 -212.34192 -212.34192 -0.014039811 0.0013865064 -0.0070515802 -0.036454358 -212.34192 0 655600 -212.34192 -212.34192 9.5593155e-06 1.5091213e-05 1.3783468e-05 -1.9673382e-07 -212.34192 0 655700 -212.34192 -212.34192 -6.4899853e-09 -6.315718e-08 9.0789363e-08 -4.7102139e-08 -212.34192 0 655800 -212.34192 -212.34192 -4.7543703e-09 -1.2855211e-08 1.8024057e-09 -3.2103061e-09 -212.34192 0 655810 -212.34192 -212.34192 2.6672602e-09 5.8442807e-09 1.9066691e-09 2.5083093e-10 -212.34192 0 Loop time of 31.073 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 = -212.341198915 -212.341917287 -212.341917287 Force two-norm initial, final = 0.302475 2.35351e-11 Force max component initial, final = 0.282268 1.83103e-11 Final line search alpha, max atom move = 1 1.83103e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.211 | 29.211 | 29.211 | 0.0 | 94.01 Neigh | 0.26796 | 0.26796 | 0.26796 | 0.0 | 0.86 Comm | 0.48464 | 0.48464 | 0.48464 | 0.0 | 1.56 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.019014 | 0.019014 | 0.019014 | 0.0 | 0.06 Other | | 1.09 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 655810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655810 -212.28968 -212.28968 25.07743 -42.197939 -10.673095 128.10332 -212.28968 0 655900 -212.29099 -212.29099 0.053911443 -0.021389447 0.14314737 0.039976408 -212.29099 0 656000 -212.291 -212.291 0.21331864 0.32138834 -0.079184174 0.39775175 -212.291 0 656100 -212.291 -212.291 -0.16237853 -0.33686529 0.2074284 -0.35769869 -212.291 0 656200 -212.291 -212.291 -0.37286275 -0.37196584 -0.62845546 -0.11816694 -212.291 0 656271 -212.291 -212.291 -0.00021952839 -0.00027037224 -0.00019352581 -0.00019468713 -212.291 0 Loop time of 14.5907 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 = -212.289678468 -212.290999719 -212.290999719 Force two-norm initial, final = 0.431892 3.39863e-06 Force max component initial, final = 0.401301 8.47288e-07 Final line search alpha, max atom move = 1 8.47288e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.155 | 13.155 | 13.155 | 0.0 | 90.16 Neigh | 0.66166 | 0.66166 | 0.66166 | 0.0 | 4.53 Comm | 0.18429 | 0.18429 | 0.18429 | 0.0 | 1.26 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.01 Other | | 0.5885 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 656271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656271 -212.22935 -212.22935 28.48606 -57.689939 -5.0795759 148.22769 -212.22935 0 656300 -212.23096 -212.23096 0.65893126 -2.4492055 3.4835848 0.94241445 -212.23096 0 656400 -212.23114 -212.23114 0.25195431 0.24575656 0.2413566 0.26874976 -212.23114 0 656500 -212.23114 -212.23114 -0.40561331 -0.46154352 0.15167781 -0.90697423 -212.23114 0 656600 -212.23114 -212.23114 0.10866481 0.021027863 0.071058255 0.23390831 -212.23114 0 656700 -212.23114 -212.23114 -0.013385352 -0.13812309 0.019503725 0.078463312 -212.23114 0 656800 -212.23114 -212.23114 -3.9586248e-05 -0.0003044781 -3.8568083e-05 0.00022428744 -212.23114 0 656900 -212.23114 -212.23114 -2.2116848e-06 2.2012441e-06 -5.9864314e-07 -8.2376553e-06 -212.23114 0 657000 -212.23114 -212.23114 7.290288e-07 6.3194593e-07 7.7566963e-07 7.7947086e-07 -212.23114 0 657100 -212.23114 -212.23114 1.7681352e-09 1.570708e-09 1.4229311e-09 2.3107664e-09 -212.23114 0 657188 -212.23114 -212.23114 -1.7448205e-09 -1.0985262e-09 -1.8063659e-09 -2.3295695e-09 -212.23114 0 Loop time of 28.6517 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 = -212.22934968 -212.231143142 -212.231143142 Force two-norm initial, final = 0.508161 1.23233e-11 Force max component initial, final = 0.464418 7.2974e-12 Final line search alpha, max atom move = 1 7.2974e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.081 | 26.081 | 26.081 | 0.0 | 91.03 Neigh | 0.7433 | 0.7433 | 0.7433 | 0.0 | 2.59 Comm | 0.40063 | 0.40063 | 0.40063 | 0.0 | 1.40 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.043172 | 0.043172 | 0.043172 | 0.0 | 0.15 Other | | 1.383 | | | 4.83 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: 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 = 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 : 657188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657188 -212.16453 -212.16453 26.539816 -71.901154 -3.9674234 155.48803 -212.16453 0 657200 -212.16609 -212.16609 -22.31198 -32.055193 -20.871613 -14.009135 -212.16609 0 657300 -212.16658 -212.16658 1.4374085 1.0648481 3.3931143 -0.14573689 -212.16658 0 657400 -212.16658 -212.16658 -0.2688013 -0.18487312 -0.54232066 -0.079210116 -212.16658 0 657500 -212.16658 -212.16658 -0.066602404 -0.05045128 -0.085701678 -0.063654254 -212.16658 0 657600 -212.16658 -212.16658 -0.0081131839 -0.02631361 0.038599357 -0.036625298 -212.16658 0 657700 -212.16658 -212.16658 0.0030490426 0.0035243274 0.0043431642 0.0012796361 -212.16658 0 657771 -212.16658 -212.16658 -0.0020755034 -0.00016014996 -0.0026464502 -0.0034199102 -212.16658 0 Loop time of 18.3572 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 = -212.164530176 -212.166582071 -212.166582071 Force two-norm initial, final = 0.547307 1.39169e-05 Force max component initial, final = 0.487258 1.07148e-05 Final line search alpha, max atom move = 1 1.07148e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.614 | 16.614 | 16.614 | 0.0 | 90.50 Neigh | 0.67718 | 0.67718 | 0.67718 | 0.0 | 3.69 Comm | 0.28859 | 0.28859 | 0.28859 | 0.0 | 1.57 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.01 Other | | 0.7757 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 657771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657771 -212.1398 -212.1398 11.238835 -1.8553895 -27.692685 63.26458 -212.1398 0 657800 -212.14011 -212.14011 2.3075583 0.7813587 2.985302 3.1560142 -212.14011 0 657900 -212.14014 -212.14014 0.39976642 -1.1333261 1.8032408 0.52938455 -212.14014 0 658000 -212.14015 -212.14015 0.027454318 0.057656604 0.03134291 -0.006636559 -212.14015 0 658100 -212.14015 -212.14015 0.02686905 0.028822988 0.03613119 0.015652972 -212.14015 0 658200 -212.14015 -212.14015 4.7697954e-06 0.00088935925 -0.00085319635 -2.1853519e-05 -212.14015 0 658300 -212.14015 -212.14015 2.3742495e-07 3.1576329e-07 2.11828e-07 1.8468355e-07 -212.14015 0 658400 -212.14015 -212.14015 1.0743668e-09 5.7734838e-09 -4.1082252e-09 1.5578419e-09 -212.14015 0 658407 -212.14015 -212.14015 -2.30766e-08 -2.0727123e-09 -2.3626015e-08 -4.3531073e-08 -212.14015 0 Loop time of 19.8233 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 = -212.139804518 -212.140145594 -212.140145594 Force two-norm initial, final = 0.220744 1.56048e-10 Force max component initial, final = 0.198294 1.36431e-10 Final line search alpha, max atom move = 1 1.36431e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.064 | 18.064 | 18.064 | 0.0 | 91.13 Neigh | 0.60403 | 0.60403 | 0.60403 | 0.0 | 3.05 Comm | 0.3753 | 0.3753 | 0.3753 | 0.0 | 1.89 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.09 Other | | 0.7617 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 658407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658407 -212.0694 -212.0694 26.750618 -80.642596 -5.0635378 165.95799 -212.0694 0 658500 -212.07162 -212.07162 -1.967819 -1.4675107 -1.9072567 -2.5286897 -212.07162 0 658600 -212.07165 -212.07165 -0.21483564 -0.93947332 -0.309411 0.6043774 -212.07165 0 658700 -212.07166 -212.07166 0.0089809242 -0.32902481 0.5501703 -0.19420272 -212.07166 0 658800 -212.07166 -212.07166 -0.11100751 -0.35998116 -0.034313586 0.061272202 -212.07166 0 658900 -212.07166 -212.07166 -0.062553597 -0.056550989 0.14387362 -0.27498342 -212.07166 0 659000 -212.07166 -212.07166 -0.00051725265 -0.0015106927 -0.0017691975 0.0017281322 -212.07166 0 659100 -212.07166 -212.07166 -0.0065052469 -0.0037068768 -0.0066778785 -0.0091309854 -212.07166 0 659200 -212.07166 -212.07166 3.4114248e-06 -3.6219436e-06 -8.1258367e-06 2.1982055e-05 -212.07166 0 659300 -212.07166 -212.07166 -2.3285183e-09 3.4377625e-08 -7.8766322e-08 3.7403141e-08 -212.07166 0 659400 -212.07166 -212.07166 -9.1682716e-10 -4.5242209e-09 1.2961005e-09 4.7763891e-10 -212.07166 0 659500 -212.07166 -212.07166 -1.7549715e-09 -9.7737177e-10 -5.6016871e-09 1.3141444e-09 -212.07166 0 659600 -212.07166 -212.07166 -3.3647522e-10 -3.8848855e-10 -1.905116e-10 -4.3042551e-10 -212.07166 0 659636 -212.07166 -212.07166 1.2973001e-09 1.5737639e-09 9.3708202e-10 1.3810544e-09 -212.07166 0 Loop time of 38.021 on 1 procs for 1229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.069396986 -212.071657387 -212.071657387 Force two-norm initial, final = 0.589477 7.21187e-12 Force max component initial, final = 0.520217 4.93565e-12 Final line search alpha, max atom move = 1 4.93565e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.105 | 35.105 | 35.105 | 0.0 | 92.33 Neigh | 0.79792 | 0.79792 | 0.79792 | 0.0 | 2.10 Comm | 0.51383 | 0.51383 | 0.51383 | 0.0 | 1.35 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.0033066 | 0.0033066 | 0.0033066 | 0.0 | 0.01 Other | | 1.6 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 659636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659636 -212.0049 -212.0049 26.763986 -77.603996 -2.162991 160.05894 -212.0049 0 659700 -212.00686 -212.00686 -3.1406481 -2.976493 0.89383599 -7.3392871 -212.00686 0 659800 -212.00692 -212.00692 0.058227236 0.33555749 -1.9803598 1.819484 -212.00692 0 659900 -212.00692 -212.00692 0.12191422 -0.029090642 0.34836143 0.046471865 -212.00692 0 660000 -212.00692 -212.00692 -0.043620145 -0.029951119 -0.085093652 -0.015815664 -212.00692 0 660100 -212.00692 -212.00692 0.061566551 0.026693919 0.1382815 0.019724239 -212.00692 0 660144 -212.00692 -212.00692 -0.0029558134 0.00049157963 -0.0049962195 -0.0043628004 -212.00692 0 Loop time of 16.2202 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 = -212.004904984 -212.006916543 -212.006916543 Force two-norm initial, final = 0.567929 3.47222e-05 Force max component initial, final = 0.50183 1.56664e-05 Final line search alpha, max atom move = 1 1.56664e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.56 | 14.56 | 14.56 | 0.0 | 89.77 Neigh | 0.64408 | 0.64408 | 0.64408 | 0.0 | 3.97 Comm | 0.27987 | 0.27987 | 0.27987 | 0.0 | 1.73 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.041993 | 0.041993 | 0.041993 | 0.0 | 0.26 Other | | 0.6939 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 660144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660144 -211.94703 -211.94703 25.120372 -71.520812 -0.012937547 146.89487 -211.94703 0 660200 -211.94861 -211.94861 0.730361 -2.0915674 2.2364978 2.0461526 -211.94861 0 660300 -211.94867 -211.94867 0.17807618 0.19565839 0.43180977 -0.093239627 -211.94867 0 660400 -211.94867 -211.94867 0.019721359 0.021608689 0.016739075 0.020816312 -211.94867 0 660500 -211.94867 -211.94867 -0.0029719993 0.0092415508 0.017357529 -0.035515078 -211.94867 0 660600 -211.94867 -211.94867 -0.00031902917 -0.00028798944 -0.00034236892 -0.00032672917 -211.94867 0 660700 -211.94867 -211.94867 -3.5802648e-06 -4.7584256e-06 -1.8793246e-06 -4.1030442e-06 -211.94867 0 660728 -211.94867 -211.94867 -7.2671881e-07 -1.4452753e-07 -1.3754331e-06 -6.6019577e-07 -211.94867 0 Loop time of 18.5372 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.947028343 -211.948673841 -211.948673841 Force two-norm initial, final = 0.521355 4.94636e-09 Force max component initial, final = 0.460651 4.31375e-09 Final line search alpha, max atom move = 1 4.31375e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.852 | 16.852 | 16.852 | 0.0 | 90.91 Neigh | 0.6005 | 0.6005 | 0.6005 | 0.0 | 3.24 Comm | 0.2738 | 0.2738 | 0.2738 | 0.0 | 1.48 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.01 Other | | 0.8088 | | | 4.36 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: 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 = 79 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 : 660728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660728 -211.89794 -211.89794 20.811296 -63.182038 0.077840051 125.53809 -211.89794 0 660800 -211.89911 -211.89911 0.47502085 1.1565362 -0.25273396 0.52126034 -211.89911 0 660900 -211.89912 -211.89912 -0.14983646 -0.18667187 0.0077249311 -0.27056243 -211.89912 0 661000 -211.89912 -211.89912 -0.010049705 -0.047609655 0.043023162 -0.025562622 -211.89912 0 661100 -211.89912 -211.89912 -0.053976389 0.10383647 0.035757414 -0.30152305 -211.89912 0 661200 -211.89912 -211.89912 0.0028994917 -0.0013619 0.0019362295 0.0081241455 -211.89912 0 661300 -211.89912 -211.89912 0.00047228774 0.00073357187 0.00032445375 0.00035883761 -211.89912 0 661381 -211.89912 -211.89912 0.00016801806 0.0008907824 9.9540289e-05 -0.00048626852 -211.89912 0 Loop time of 20.5627 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.897944294 -211.899119423 -211.899119423 Force two-norm initial, final = 0.448355 3.23027e-06 Force max component initial, final = 0.393757 2.79501e-06 Final line search alpha, max atom move = 1 2.79501e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.714 | 18.714 | 18.714 | 0.0 | 91.01 Neigh | 0.59793 | 0.59793 | 0.59793 | 0.0 | 2.91 Comm | 0.35943 | 0.35943 | 0.35943 | 0.0 | 1.75 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.01 Other | | 0.8891 | | | 4.32 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: 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 = 68 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 : 661381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661381 -211.85914 -211.85914 19.189234 -46.500629 2.59615 101.47218 -211.85914 0 661400 -211.85981 -211.85981 4.5337486 11.429679 4.6820676 -2.5105005 -211.85981 0 661500 -211.85989 -211.85989 0.67099562 1.9040799 1.8953173 -1.7864104 -211.85989 0 661600 -211.85989 -211.85989 0.5726297 -0.047783277 0.7873207 0.97835168 -211.85989 0 661700 -211.8599 -211.8599 -0.36460724 -0.39923163 0.25057536 -0.94516545 -211.8599 0 661800 -211.8599 -211.8599 -0.022620462 -0.044151012 -0.16667896 0.14296859 -211.8599 0 661900 -211.8599 -211.8599 -0.014522479 -0.052155301 -0.023253275 0.031841138 -211.8599 0 662000 -211.8599 -211.8599 -0.014319523 -0.023440177 -0.02363071 0.0041123166 -211.8599 0 662036 -211.8599 -211.8599 -0.0020167947 -0.0017578908 -0.0050873709 0.00079487742 -211.8599 0 Loop time of 20.6272 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 = -211.859142927 -211.859898248 -211.859898248 Force two-norm initial, final = 0.356243 2.16436e-05 Force max component initial, final = 0.318325 1.59609e-05 Final line search alpha, max atom move = 1 1.59609e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 91.48 Neigh | 0.49242 | 0.49242 | 0.49242 | 0.0 | 2.39 Comm | 0.29081 | 0.29081 | 0.29081 | 0.0 | 1.41 Output | 0.041083 | 0.041083 | 0.041083 | 0.0 | 0.20 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.01 Other | | 0.9306 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 662036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662036 -211.83181 -211.83181 11.104858 -34.998552 1.5867097 66.726417 -211.83181 0 662100 -211.83217 -211.83217 -0.57519729 -0.62705704 -0.4472577 -0.65127713 -211.83217 0 662200 -211.83218 -211.83218 0.42314378 0.60648023 0.60507332 0.05787778 -211.83218 0 662300 -211.83218 -211.83218 -0.14189636 0.11718114 0.10918921 -0.65205943 -211.83218 0 662400 -211.83219 -211.83219 -0.20987472 -0.55243954 -0.21178687 0.13460226 -211.83219 0 662500 -211.83219 -211.83219 0.0576618 0.13275865 0.034255682 0.0059710719 -211.83219 0 662600 -211.83219 -211.83219 0.01017579 0.069635858 -0.040053514 0.00094502522 -211.83219 0 662700 -211.83219 -211.83219 -0.0074347982 -0.0077924691 -0.013679303 -0.00083262217 -211.83219 0 662800 -211.83219 -211.83219 -1.6892245e-05 -0.00016673895 -0.00012874207 0.00024480429 -211.83219 0 662900 -211.83219 -211.83219 -1.7100836e-07 -2.4280789e-07 -6.3819079e-08 -2.0639812e-07 -211.83219 0 662921 -211.83219 -211.83219 2.9927721e-07 9.2272164e-06 -6.1382216e-06 -2.1911632e-06 -211.83219 0 Loop time of 27.4073 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 = -211.831812197 -211.832186852 -211.832186852 Force two-norm initial, final = 0.240874 3.55304e-08 Force max component initial, final = 0.209357 2.89569e-08 Final line search alpha, max atom move = 1 2.89569e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.367 | 25.367 | 25.367 | 0.0 | 92.55 Neigh | 0.26505 | 0.26505 | 0.26505 | 0.0 | 0.97 Comm | 0.43598 | 0.43598 | 0.43598 | 0.0 | 1.59 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0024173 | 0.0024173 | 0.0024173 | 0.0 | 0.01 Other | | 1.337 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 662921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662921 -211.81652 -211.81652 7.4334201 -16.959783 0.2213756 39.038668 -211.81652 0 663000 -211.81664 -211.81664 -0.804563 -0.50461556 -0.65744945 -1.251624 -211.81664 0 663100 -211.81664 -211.81664 -0.047912607 0.16769755 -0.15429898 -0.1571364 -211.81664 0 663200 -211.81664 -211.81664 -0.09915201 -0.38087022 -0.14064864 0.22406283 -211.81664 0 663300 -211.81664 -211.81664 -0.088282017 0.25032687 -0.21768392 -0.297489 -211.81664 0 663400 -211.81664 -211.81664 -0.0021207836 0.0015989647 -0.0027652026 -0.0051961128 -211.81664 0 663500 -211.81664 -211.81664 0.00083475744 0.0010703856 -0.00013417937 0.0015680661 -211.81664 0 663600 -211.81664 -211.81664 -5.7910137e-05 -5.1060592e-06 -7.6151705e-05 -9.2472648e-05 -211.81664 0 663700 -211.81664 -211.81664 4.8695621e-08 1.2174871e-07 -4.2855578e-07 4.5289393e-07 -211.81664 0 663756 -211.81664 -211.81664 1.2388279e-08 3.2381052e-08 8.8422998e-09 -4.0585157e-09 -211.81664 0 Loop time of 25.6636 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 = -211.816519311 -211.816640092 -211.816640092 Force two-norm initial, final = 0.136157 1.12169e-10 Force max component initial, final = 0.122498 1.01619e-10 Final line search alpha, max atom move = 1 1.01619e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.032 | 24.032 | 24.032 | 0.0 | 93.64 Neigh | 0.22497 | 0.22497 | 0.22497 | 0.0 | 0.88 Comm | 0.32383 | 0.32383 | 0.32383 | 0.0 | 1.26 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0023336 | 0.0023336 | 0.0023336 | 0.0 | 0.01 Other | | 1.08 | | | 4.21 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: 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 = 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 : 663756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663756 -211.81362 -211.81362 -0.65865078 -6.4904137 -1.2605796 5.775041 -211.81362 0 663800 -211.81363 -211.81363 -0.14903698 0.10111909 -0.67497051 0.12674048 -211.81363 0 663900 -211.81363 -211.81363 -0.23465018 -0.35700802 -0.17551054 -0.17143196 -211.81363 0 664000 -211.81363 -211.81363 -0.018290857 -0.0044042246 -0.025915933 -0.024552414 -211.81363 0 664100 -211.81363 -211.81363 -0.0041026517 0.00098412714 -0.0074703632 -0.0058217191 -211.81363 0 664200 -211.81363 -211.81363 -2.2771909e-05 -0.00058109339 -0.00053885583 0.0010516335 -211.81363 0 664300 -211.81363 -211.81363 -5.2483039e-07 1.8250282e-06 1.6225236e-06 -5.022043e-06 -211.81363 0 664400 -211.81363 -211.81363 -3.1035884e-08 1.5258963e-08 -5.008575e-08 -5.8280865e-08 -211.81363 0 664500 -211.81363 -211.81363 -2.9246662e-09 2.1086117e-10 -7.2749427e-09 -1.709917e-09 -211.81363 0 664593 -211.81363 -211.81363 1.0241165e-09 3.8898566e-11 4.4321358e-09 -1.398685e-09 -211.81363 0 Loop time of 25.6075 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 = -211.813620081 -211.813629259 -211.813629259 Force two-norm initial, final = 0.0285678 1.54127e-11 Force max component initial, final = 0.0203673 1.39082e-11 Final line search alpha, max atom move = 1 1.39082e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.15 | 24.15 | 24.15 | 0.0 | 94.31 Neigh | 0.049339 | 0.049339 | 0.049339 | 0.0 | 0.19 Comm | 0.30162 | 0.30162 | 0.30162 | 0.0 | 1.18 Output | 0.016675 | 0.016675 | 0.016675 | 0.0 | 0.07 Modify | 0.0023181 | 0.0023181 | 0.0023181 | 0.0 | 0.01 Other | | 1.088 | | | 4.25 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: 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 : 664593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664593 -211.82312 -211.82312 -3.2154573 8.484287 2.7008517 -20.831511 -211.82312 0 664600 -211.82315 -211.82315 0.98217172 -0.65141916 1.2854496 2.3124847 -211.82315 0 664700 -211.82316 -211.82316 0.73224889 -0.22166579 2.0292689 0.38914358 -211.82316 0 664800 -211.82316 -211.82316 0.12652962 0.045494408 0.36250121 -0.02840676 -211.82316 0 664900 -211.82316 -211.82316 -0.02309918 -0.033147055 0.0026908855 -0.038841371 -211.82316 0 665000 -211.82316 -211.82316 -0.00025181208 -0.00035975384 -0.0046582153 0.0042625329 -211.82316 0 665100 -211.82316 -211.82316 -0.020652142 -0.034475864 -0.015662076 -0.011818485 -211.82316 0 665200 -211.82316 -211.82316 -0.0001447118 2.3334766e-05 -0.00015077811 -0.00030669206 -211.82316 0 665300 -211.82316 -211.82316 -2.0510837e-06 -2.4544318e-06 -2.2971121e-06 -1.4017074e-06 -211.82316 0 665400 -211.82316 -211.82316 2.07215e-09 1.3084347e-08 -4.0810218e-08 3.3942321e-08 -211.82316 0 665493 -211.82316 -211.82316 5.8047358e-09 7.9276801e-10 1.2427697e-08 4.1937426e-09 -211.82316 0 Loop time of 27.6737 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 = -211.823117781 -211.82316139 -211.82316139 Force two-norm initial, final = 0.0729124 4.21285e-11 Force max component initial, final = 0.0653705 3.89976e-11 Final line search alpha, max atom move = 1 3.89976e-11 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.977 | 25.977 | 25.977 | 0.0 | 93.87 Neigh | 0.20813 | 0.20813 | 0.20813 | 0.0 | 0.75 Comm | 0.447 | 0.447 | 0.447 | 0.0 | 1.62 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.08 Modify | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.08 Other | | 0.9977 | | | 3.61 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: 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 = 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 : 665493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665493 -211.84482 -211.84482 -8.7411505 26.356308 -1.7158781 -50.863882 -211.84482 0 665500 -211.84497 -211.84497 0.82187785 -1.0626116 2.5039633 1.0242819 -211.84497 0 665600 -211.84503 -211.84503 -0.87244691 -1.0400772 -2.4095278 0.83226421 -211.84503 0 665700 -211.84504 -211.84504 -0.084807104 0.49821797 -0.59092428 -0.161715 -211.84504 0 665800 -211.84504 -211.84504 0.024394969 0.0071056066 -0.24420426 0.31028356 -211.84504 0 665900 -211.84504 -211.84504 -0.042084083 -0.06801121 -0.010031775 -0.048209262 -211.84504 0 666000 -211.84504 -211.84504 -0.013037876 -0.021665802 -0.0059517935 -0.011496031 -211.84504 0 666100 -211.84504 -211.84504 -0.011578844 -0.012645835 -0.013949177 -0.0081415201 -211.84504 0 666200 -211.84504 -211.84504 -0.0003822786 0.010932415 -0.011785505 -0.00029374639 -211.84504 0 666300 -211.84504 -211.84504 4.5948165e-05 0.00052737704 0.00083132313 -0.0012208557 -211.84504 0 666400 -211.84504 -211.84504 2.9498666e-06 4.2130815e-06 -3.5122394e-07 4.9877423e-06 -211.84504 0 666493 -211.84504 -211.84504 5.7341052e-08 9.3929712e-08 1.5483926e-08 6.2609517e-08 -211.84504 0 Loop time of 31.0192 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 = -211.84481835 -211.845037781 -211.845037781 Force two-norm initial, final = 0.183291 3.7048e-10 Force max component initial, final = 0.159608 2.947e-10 Final line search alpha, max atom move = 1 2.947e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.521 | 28.521 | 28.521 | 0.0 | 91.95 Neigh | 0.62173 | 0.62173 | 0.62173 | 0.0 | 2.00 Comm | 0.49043 | 0.49043 | 0.49043 | 0.0 | 1.58 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.023076 | 0.023076 | 0.023076 | 0.0 | 0.07 Other | | 1.362 | | | 4.39 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: 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 = 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 : 666493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666493 -211.87817 -211.87817 -13.524543 40.626275 -0.15176877 -81.048136 -211.87817 0 666500 -211.87852 -211.87852 1.290312 -1.8013527 3.5829671 2.0893214 -211.87852 0 666600 -211.8787 -211.8787 -0.25715208 0.018621301 -0.3745768 -0.41550076 -211.8787 0 666700 -211.8787 -211.8787 0.0042009045 0.096925372 0.1413653 -0.22568795 -211.8787 0 666800 -211.8787 -211.8787 0.0013843732 0.037719273 -0.070833842 0.037267688 -211.8787 0 666900 -211.8787 -211.8787 0.00069878597 0.0013353473 0.0016116837 -0.00085067308 -211.8787 0 667000 -211.8787 -211.8787 1.9558156e-06 -4.26952e-06 -1.5210964e-05 2.534793e-05 -211.8787 0 667028 -211.8787 -211.8787 1.5826902e-06 5.9057554e-06 -6.030359e-07 -5.5464897e-07 -211.8787 0 Loop time of 16.7995 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.878173685 -211.878703682 -211.878703682 Force two-norm initial, final = 0.289486 3.03046e-08 Force max component initial, final = 0.254305 1.85259e-08 Final line search alpha, max atom move = 1 1.85259e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.502 | 15.502 | 15.502 | 0.0 | 92.27 Neigh | 0.29613 | 0.29613 | 0.29613 | 0.0 | 1.76 Comm | 0.22202 | 0.22202 | 0.22202 | 0.0 | 1.32 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.01 Other | | 0.7778 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 667028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667028 -211.92234 -211.92234 -18.600702 52.823377 -0.019688286 -108.6058 -211.92234 0 667100 -211.92325 -211.92325 1.2775136 2.6783702 2.5956262 -1.4414555 -211.92325 0 667200 -211.92326 -211.92326 -1.1362789 -0.88595247 -1.6154856 -0.90739847 -211.92326 0 667300 -211.92327 -211.92327 0.33587052 0.70788351 0.55308988 -0.25336184 -211.92327 0 667400 -211.92327 -211.92327 -0.027903958 0.33589924 -0.15825024 -0.26136087 -211.92327 0 667500 -211.92327 -211.92327 -0.076906131 -0.34446222 -0.10367868 0.21742251 -211.92327 0 667600 -211.92327 -211.92327 -0.0064306607 0.1807819 -0.060501049 -0.13957283 -211.92327 0 667700 -211.92327 -211.92327 0.024441821 -0.00078478854 0.056867769 0.017242483 -211.92327 0 667800 -211.92327 -211.92327 0.00014349059 0.0047093347 -0.0019101526 -0.0023687104 -211.92327 0 667900 -211.92327 -211.92327 4.0643774e-05 5.5674271e-06 3.574527e-05 8.0618626e-05 -211.92327 0 668000 -211.92327 -211.92327 3.7666548e-07 2.132017e-07 3.6572925e-07 5.5106549e-07 -211.92327 0 668039 -211.92327 -211.92327 -2.1214089e-08 -5.6371914e-08 -2.9097356e-08 2.1827002e-08 -211.92327 0 Loop time of 31.5569 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.922338334 -211.923269598 -211.923269598 Force two-norm initial, final = 0.385441 3.60827e-10 Force max component initial, final = 0.340731 1.76798e-10 Final line search alpha, max atom move = 1 1.76798e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.675 | 28.675 | 28.675 | 0.0 | 90.87 Neigh | 0.89976 | 0.89976 | 0.89976 | 0.0 | 2.85 Comm | 0.50287 | 0.50287 | 0.50287 | 0.0 | 1.59 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0024934 | 0.0024934 | 0.0024934 | 0.0 | 0.01 Other | | 1.477 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 668039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668039 -211.97598 -211.97598 -21.393779 63.990036 0.53724682 -128.70862 -211.97598 0 668100 -211.9773 -211.9773 1.2576206 1.1874461 1.9181177 0.66729794 -211.9773 0 668200 -211.97733 -211.97733 0.41143797 0.64478772 0.59241583 -0.0028896525 -211.97733 0 668300 -211.97734 -211.97734 -0.0046868136 -0.013537156 -0.035863482 0.035340198 -211.97734 0 668400 -211.97734 -211.97734 -0.026545399 -0.073496147 0.05086171 -0.057001761 -211.97734 0 668500 -211.97734 -211.97734 7.2748688e-05 8.1517826e-05 -0.00015734945 0.00029407769 -211.97734 0 668600 -211.97734 -211.97734 3.612394e-05 2.0242685e-05 -0.00010499116 0.00019312029 -211.97734 0 668700 -211.97734 -211.97734 1.2887414e-07 6.5052868e-07 -2.6974085e-07 5.8345909e-09 -211.97734 0 668706 -211.97734 -211.97734 1.4991674e-06 3.3281707e-06 -5.344445e-07 1.703776e-06 -211.97734 0 Loop time of 20.8862 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 = -211.975980238 -211.977336308 -211.977336308 Force two-norm initial, final = 0.458832 1.1924e-08 Force max component initial, final = 0.403735 1.04357e-08 Final line search alpha, max atom move = 1 1.04357e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.234 | 19.234 | 19.234 | 0.0 | 92.09 Neigh | 0.42166 | 0.42166 | 0.42166 | 0.0 | 2.02 Comm | 0.40439 | 0.40439 | 0.40439 | 0.0 | 1.94 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.01 Other | | 0.8239 | | | 3.94 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: 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 = 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 : 668706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668706 -212.03723 -212.03723 -24.813058 70.656272 2.1251673 -147.22061 -212.03723 0 668800 -212.03898 -212.03898 1.2555175 0.31590904 9.7651851 -6.3145416 -212.03898 0 668900 -212.039 -212.039 0.25152798 -0.016294819 0.62257574 0.14830302 -212.039 0 669000 -212.039 -212.039 0.022505958 -0.10796689 0.058868653 0.11661611 -212.039 0 669100 -212.039 -212.039 -0.044594451 -0.020007678 -0.14428682 0.030511149 -212.039 0 669200 -212.039 -212.039 -0.0021603925 -0.011590407 0.0038103195 0.00129891 -212.039 0 669300 -212.039 -212.039 -0.0017983363 -0.0023009237 -0.0014437784 -0.0016503067 -212.039 0 669346 -212.039 -212.039 -0.0051437925 -0.010225898 0.0053485996 -0.010554079 -212.039 0 Loop time of 20.3747 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 = -212.037232162 -212.038998863 -212.038998863 Force two-norm initial, final = 0.521179 4.95635e-05 Force max component initial, final = 0.461722 3.31061e-05 Final line search alpha, max atom move = 1 3.31061e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.355 | 18.355 | 18.355 | 0.0 | 90.09 Neigh | 0.83638 | 0.83638 | 0.83638 | 0.0 | 4.10 Comm | 0.27467 | 0.27467 | 0.27467 | 0.0 | 1.35 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.01 Other | | 0.9064 | | | 4.45 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: 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 = 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 : 669346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669346 -212.10377 -212.10377 -26.79682 73.452284 4.2518409 -158.09459 -212.10377 0 669400 -212.10577 -212.10577 0.92874115 1.1025768 4.577732 -2.8940854 -212.10577 0 669500 -212.10584 -212.10584 0.50109792 0.34628967 -0.19467596 1.35168 -212.10584 0 669600 -212.10585 -212.10585 0.038491771 -0.87749695 0.97333561 0.01963665 -212.10585 0 669700 -212.10585 -212.10585 0.0055987743 0.0062137871 0.01077752 -0.00019498397 -212.10585 0 669800 -212.10585 -212.10585 -0.011597155 -0.030510163 -0.051058948 0.046777646 -212.10585 0 669900 -212.10585 -212.10585 0.0059797497 -0.001746906 0.024954472 -0.0052683165 -212.10585 0 670000 -212.10585 -212.10585 0.0033526312 0.0044717018 -0.0057176262 0.011303818 -212.10585 0 670100 -212.10585 -212.10585 -0.0014123186 -0.013904532 0.014720053 -0.0050524761 -212.10585 0 670200 -212.10585 -212.10585 0.00011191595 -0.00013035738 0.00042579037 4.031486e-05 -212.10585 0 670218 -212.10585 -212.10585 7.1712455e-06 1.9647347e-06 3.7537081e-06 1.5795294e-05 -212.10585 0 Loop time of 27.4716 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.103773414 -212.105852833 -212.105852833 Force two-norm initial, final = 0.556563 8.16264e-08 Force max component initial, final = 0.495725 4.95379e-08 Final line search alpha, max atom move = 1 4.95379e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.537 | 24.537 | 24.537 | 0.0 | 89.32 Neigh | 1.1322 | 1.1322 | 1.1322 | 0.0 | 4.12 Comm | 0.50533 | 0.50533 | 0.50533 | 0.0 | 1.84 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 0.01 Other | | 1.295 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 670218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670218 -212.17253 -212.17253 -28.949775 70.726188 5.8529342 -163.42845 -212.17253 0 670300 -212.17471 -212.17471 0.20944977 0.5627519 0.50331208 -0.43771467 -212.17471 0 670400 -212.17476 -212.17476 -0.53760428 -1.1147248 -0.14255306 -0.35553494 -212.17476 0 670500 -212.17476 -212.17476 -0.53841118 -0.85788359 -0.93577424 0.1784243 -212.17476 0 670600 -212.17476 -212.17476 0.12237928 0.20093025 0.13192163 0.034285947 -212.17476 0 670700 -212.17476 -212.17476 0.0043831096 0.026498887 -0.0096384401 -0.0037111181 -212.17476 0 670800 -212.17476 -212.17476 0.00066810645 0.00097934185 -0.0043538525 0.00537883 -212.17476 0 670895 -212.17476 -212.17476 -0.00013861398 -0.00095676535 0.0012755562 -0.00073463278 -212.17476 0 Loop time of 21.5583 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 = -212.172525583 -212.174760663 -212.174760663 Force two-norm initial, final = 0.568691 5.5631e-06 Force max component initial, final = 0.512343 3.99826e-06 Final line search alpha, max atom move = 1 3.99826e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.093 | 19.093 | 19.093 | 0.0 | 88.56 Neigh | 1.1368 | 1.1368 | 1.1368 | 0.0 | 5.27 Comm | 0.30381 | 0.30381 | 0.30381 | 0.0 | 1.41 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 1.023 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 670895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670895 -212.23979 -212.23979 -29.114201 62.212112 8.5600583 -158.11477 -212.23979 0 670900 -212.24112 -212.24112 -22.718182 24.562764 -53.240449 -39.476861 -212.24112 0 671000 -212.2419 -212.2419 0.5583621 0.45071228 0.29572101 0.92865301 -212.2419 0 671100 -212.24194 -212.24194 -1.8163205 -2.8666768 -1.4402929 -1.1419919 -212.24194 0 671200 -212.24194 -212.24194 -0.0022672728 -0.01809003 0.05741781 -0.046129599 -212.24194 0 671300 -212.24194 -212.24194 0.00019894101 -0.0007190701 0.001233449 8.2444125e-05 -212.24194 0 671400 -212.24194 -212.24194 3.7234668e-07 4.2984108e-06 8.2485183e-07 -4.0062226e-06 -212.24194 0 671500 -212.24194 -212.24194 4.1266075e-10 -2.1261913e-10 -2.5425656e-09 3.993167e-09 -212.24194 0 671600 -212.24194 -212.24194 6.822861e-10 6.7568189e-10 1.2778018e-09 9.33746e-11 -212.24194 0 671700 -212.24194 -212.24194 1.5568428e-09 1.7506964e-09 1.8002208e-09 1.1196112e-09 -212.24194 0 671795 -212.24194 -212.24194 4.1238884e-10 -1.5457559e-10 2.0087271e-10 1.1908694e-09 -212.24194 0 Loop time of 28.2904 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 = -212.239794051 -212.241937304 -212.241937304 Force two-norm initial, final = 0.543298 3.90854e-12 Force max component initial, final = 0.495577 3.73335e-12 Final line search alpha, max atom move = 1 3.73335e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 90.50 Neigh | 0.82561 | 0.82561 | 0.82561 | 0.0 | 2.92 Comm | 0.54736 | 0.54736 | 0.54736 | 0.0 | 1.93 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 1.314 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 671795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671795 -212.30147 -212.30147 -27.659273 49.261146 11.335108 -143.57407 -212.30147 0 671800 -212.30259 -212.30259 -17.322265 20.960553 -33.355969 -39.571378 -212.30259 0 671900 -212.30326 -212.30326 -1.1313899 -0.062261606 -1.0299492 -2.301959 -212.30326 0 672000 -212.30327 -212.30327 1.6709239 3.1663431 1.6997453 0.14668324 -212.30327 0 672100 -212.30328 -212.30328 0.54864924 -0.76765268 1.22614 1.1874603 -212.30328 0 672200 -212.30329 -212.30329 0.088988773 0.066324202 0.10785739 0.092784728 -212.30329 0 672300 -212.30329 -212.30329 -0.0045145508 -0.0070583609 -0.002343824 -0.0041414676 -212.30329 0 672400 -212.30329 -212.30329 7.3071591e-05 -0.00017447092 0.00023824378 0.00015544191 -212.30329 0 672497 -212.30329 -212.30329 3.0848222e-05 -3.8918817e-06 2.3796991e-05 7.2639555e-05 -212.30329 0 Loop time of 22.0359 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.301473591 -212.303285183 -212.303285183 Force two-norm initial, final = 0.486379 2.86861e-07 Force max component initial, final = 0.449908 2.27673e-07 Final line search alpha, max atom move = 1 2.27673e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.986 | 19.986 | 19.986 | 0.0 | 90.70 Neigh | 0.69383 | 0.69383 | 0.69383 | 0.0 | 3.15 Comm | 0.33393 | 0.33393 | 0.33393 | 0.0 | 1.52 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.01 Other | | 1.02 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 672497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672497 -212.35344 -212.35344 -22.323197 33.126174 17.115569 -117.21133 -212.35344 0 672500 -212.35375 -212.35375 -16.700799 -144.37409 23.966789 70.304899 -212.35375 0 672600 -212.3547 -212.3547 -0.16045672 0.87262217 0.88151953 -2.2355119 -212.3547 0 672700 -212.35471 -212.35471 -0.78026152 -1.4093973 -0.43098847 -0.50039882 -212.35471 0 672800 -212.35471 -212.35471 -0.22091962 -0.41385136 -0.081236938 -0.16767057 -212.35471 0 672900 -212.35472 -212.35472 0.060383273 0.072361983 0.092846727 0.015941109 -212.35472 0 673000 -212.35472 -212.35472 -0.0013795367 -0.0008656927 -0.00057456199 -0.0026983554 -212.35472 0 673100 -212.35472 -212.35472 -5.4868232e-05 -0.00027531866 -0.00028034703 0.00039106099 -212.35472 0 673200 -212.35472 -212.35472 6.5945456e-05 8.3846464e-05 6.2886614e-05 5.1103289e-05 -212.35472 0 673300 -212.35472 -212.35472 -3.4565063e-09 -3.758489e-09 -2.0908486e-09 -4.5201813e-09 -212.35472 0 673355 -212.35472 -212.35472 -1.4098503e-09 -1.7928377e-09 -6.6406237e-10 -1.7726509e-09 -212.35472 0 Loop time of 26.6341 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.353435763 -212.35471525 -212.35471525 Force two-norm initial, final = 0.393515 1.14513e-11 Force max component initial, final = 0.367223 5.61509e-12 Final line search alpha, max atom move = 1 5.61509e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.81 | 24.81 | 24.81 | 0.0 | 93.15 Neigh | 0.43805 | 0.43805 | 0.43805 | 0.0 | 1.64 Comm | 0.24721 | 0.24721 | 0.24721 | 0.0 | 0.93 Output | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.08 Modify | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.08 Other | | 1.095 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 673355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673355 -212.39177 -212.39177 -14.293958 15.129564 24.64336 -82.654798 -212.39177 0 673400 -212.39239 -212.39239 -2.0843653 -12.53863 3.6855009 2.6000336 -212.39239 0 673500 -212.39247 -212.39247 0.33376747 1.3621894 -0.28570272 -0.075184238 -212.39247 0 673600 -212.39247 -212.39247 -0.17433811 0.13747555 -0.068658762 -0.59183111 -212.39247 0 673700 -212.39247 -212.39247 -0.037457545 -0.074303706 0.20306639 -0.24113532 -212.39247 0 673800 -212.39247 -212.39247 0.004037818 -0.0058957938 0.014977092 0.0030321555 -212.39247 0 673900 -212.39247 -212.39247 -0.0046468713 -0.0096937921 -0.0017500434 -0.0024967784 -212.39247 0 674000 -212.39247 -212.39247 -0.00012422093 -0.00020058235 0.0005786832 -0.00075076363 -212.39247 0 674100 -212.39247 -212.39247 -9.3590587e-05 -7.8154956e-05 -0.00011835569 -8.4261112e-05 -212.39247 0 674200 -212.39247 -212.39247 -8.8726312e-08 -4.6282414e-08 2.2727736e-07 -4.4717388e-07 -212.39247 0 674296 -212.39247 -212.39247 4.4908269e-09 -5.5566209e-09 -7.8236339e-10 1.9811465e-08 -212.39247 0 Loop time of 29.3536 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 = -212.39177424 -212.392469308 -212.392469308 Force two-norm initial, final = 0.280528 9.47836e-11 Force max component initial, final = 0.258916 6.20685e-11 Final line search alpha, max atom move = 1 6.20685e-11 Iterations, force evaluations = 941 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.037 | 27.037 | 27.037 | 0.0 | 92.11 Neigh | 0.82625 | 0.82625 | 0.82625 | 0.0 | 2.81 Comm | 0.38278 | 0.38278 | 0.38278 | 0.0 | 1.30 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.023056 | 0.023056 | 0.023056 | 0.0 | 0.08 Other | | 1.084 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 674296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674296 -212.41379 -212.41379 -8.7282327 -9.9488664 33.082911 -49.318743 -212.41379 0 674300 -212.41391 -212.41391 33.657028 11.680075 46.055258 43.235751 -212.41391 0 674400 -212.41403 -212.41403 0.21261346 2.1323879 1.059371 -2.5539185 -212.41403 0 674500 -212.41403 -212.41403 -0.059711433 0.0097802428 -0.1836916 -0.0052229456 -212.41403 0 674600 -212.41403 -212.41403 -0.06880281 -0.052354074 0.031985882 -0.18604024 -212.41403 0 674700 -212.41403 -212.41403 -0.020049588 -0.17300935 0.074454811 0.038405779 -212.41403 0 674800 -212.41403 -212.41403 -0.0006327622 -0.0023987886 0.00014733726 0.00035316475 -212.41403 0 674895 -212.41403 -212.41403 0.00072065075 0.0027643818 0.00051507539 -0.001117505 -212.41403 0 Loop time of 18.6949 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 = -212.413789766 -212.414027457 -212.414027457 Force two-norm initial, final = 0.191684 1.00236e-05 Force max component initial, final = 0.154475 8.65828e-06 Final line search alpha, max atom move = 1 8.65828e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.313 | 17.313 | 17.313 | 0.0 | 92.61 Neigh | 0.40181 | 0.40181 | 0.40181 | 0.0 | 2.15 Comm | 0.26269 | 0.26269 | 0.26269 | 0.0 | 1.41 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.01 Other | | 0.715 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 674895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674895 -212.41849 -212.41849 -0.7574527 -31.315022 37.53068 -8.4880165 -212.41849 0 674900 -212.41852 -212.41852 2.5880535 -8.2134143 -3.6595471 19.637122 -212.41852 0 675000 -212.41853 -212.41853 -0.0028814385 -0.017907165 -0.18152912 0.19079197 -212.41853 0 675100 -212.41853 -212.41853 0.12142909 0.244782 -0.1012687 0.22077398 -212.41853 0 675200 -212.41853 -212.41853 -0.0064844058 0.030213485 -0.17119897 0.12153227 -212.41853 0 675300 -212.41853 -212.41853 -0.093155774 -0.095771888 -0.1120382 -0.071657236 -212.41853 0 675400 -212.41853 -212.41853 4.5487983e-05 -0.00030558073 0.0065018681 -0.0060598235 -212.41853 0 675500 -212.41853 -212.41853 0.0022378739 0.0011269358 0.0021892601 0.0033974257 -212.41853 0 675600 -212.41853 -212.41853 2.1886563e-06 -5.2843592e-05 4.7001018e-05 1.2408543e-05 -212.41853 0 675700 -212.41853 -212.41853 -7.9385257e-07 -8.4381112e-07 -7.6639938e-07 -7.7134722e-07 -212.41853 0 675800 -212.41853 -212.41853 2.0110005e-08 -4.9541912e-08 5.6982502e-08 5.2889424e-08 -212.41853 0 675900 -212.41853 -212.41853 -9.4249322e-10 -8.5545998e-10 1.240096e-10 -2.0960293e-09 -212.41853 0 675959 -212.41853 -212.41853 -3.4536409e-11 4.8049529e-10 -2.1627455e-10 -3.6782997e-10 -212.41853 0 Loop time of 32.5783 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 = -212.41849225 -212.418525547 -212.418525547 Force two-norm initial, final = 0.155702 2.75885e-12 Force max component initial, final = 0.117545 1.5051e-12 Final line search alpha, max atom move = 1 1.5051e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.499 | 30.499 | 30.499 | 0.0 | 93.62 Neigh | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.50 Comm | 0.49135 | 0.49135 | 0.49135 | 0.0 | 1.51 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.00 Modify | 0.003094 | 0.003094 | 0.003094 | 0.0 | 0.01 Other | | 1.42 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 675959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675959 -212.40695 -212.40695 4.8966935 -56.168671 41.784924 29.073828 -212.40695 0 676000 -212.40706 -212.40706 0.63108944 0.33481486 0.50824812 1.0502053 -212.40706 0 676100 -212.40707 -212.40707 0.30902112 0.13490445 0.19776659 0.59439234 -212.40707 0 676200 -212.40707 -212.40707 -0.032546581 0.038443698 0.054935828 -0.19101927 -212.40707 0 676300 -212.40707 -212.40707 0.0039777975 -0.0067310348 0.005922965 0.012741462 -212.40707 0 676345 -212.40707 -212.40707 3.7546566e-07 8.4815414e-06 -7.3062239e-06 -4.8920587e-08 -212.40707 0 Loop time of 12.0254 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.406953296 -212.40706526 -212.40706526 Force two-norm initial, final = 0.238209 7.92072e-07 Force max component initial, final = 0.175917 1.71074e-07 Final line search alpha, max atom move = 1 1.71074e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 91.95 Neigh | 0.33627 | 0.33627 | 0.33627 | 0.0 | 2.80 Comm | 0.24505 | 0.24505 | 0.24505 | 0.0 | 2.04 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.01 Other | | 0.385 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 676345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676345 -212.38201 -212.38201 9.1078035 -70.604616 43.788644 54.139382 -212.38201 0 676400 -212.38234 -212.38234 1.7935799 3.9545328 -0.50015281 1.9263596 -212.38234 0 676500 -212.38235 -212.38235 0.18156565 -0.06428227 0.5112243 0.097754908 -212.38235 0 676600 -212.38235 -212.38235 0.086007058 0.13353568 -0.12154603 0.24603153 -212.38235 0 676700 -212.38236 -212.38236 -0.045014881 -0.011553145 -0.086267393 -0.037224103 -212.38236 0 676800 -212.38236 -212.38236 0.0020989744 -0.003226946 -0.0049651658 0.014489035 -212.38236 0 676900 -212.38236 -212.38236 -0.00013853011 -0.0091534317 -0.0042933475 0.013031189 -212.38236 0 676992 -212.38236 -212.38236 -0.0005627828 -0.0014855374 0.0057799372 -0.0059827483 -212.38236 0 Loop time of 20.1846 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.382008009 -212.3823556 -212.3823556 Force two-norm initial, final = 0.313112 3.64188e-05 Force max component initial, final = 0.221138 1.87365e-05 Final line search alpha, max atom move = 1 1.87365e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.422 | 18.422 | 18.422 | 0.0 | 91.27 Neigh | 0.60596 | 0.60596 | 0.60596 | 0.0 | 3.00 Comm | 0.32808 | 0.32808 | 0.32808 | 0.0 | 1.63 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.10 Modify | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 0.01 Other | | 0.8065 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 676992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676992 -212.34752 -212.34752 13.36642 -82.171453 45.499843 76.770869 -212.34752 0 677000 -212.34797 -212.34797 15.73033 10.301586 -11.694237 48.583639 -212.34797 0 677100 -212.34814 -212.34814 -0.28699706 -0.30348507 -0.28641967 -0.27108643 -212.34814 0 677200 -212.34814 -212.34814 0.15128038 0.21505161 0.091869643 0.14691988 -212.34814 0 677300 -212.34814 -212.34814 0.00099507347 0.0026874976 0.0052035137 -0.0049057909 -212.34814 0 677400 -212.34814 -212.34814 -0.0038746103 -0.0035000193 -0.0032300781 -0.0048937336 -212.34814 0 677500 -212.34814 -212.34814 -0.00013432741 -0.00017444242 -0.00013338226 -9.5157549e-05 -212.34814 0 677600 -212.34814 -212.34814 -6.1903186e-07 -1.0826877e-06 -1.6919962e-06 9.1758836e-07 -212.34814 0 677644 -212.34814 -212.34814 -2.2471412e-07 -1.9081538e-07 -7.2147497e-08 -4.1117947e-07 -212.34814 0 Loop time of 20.3594 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 = -212.347516032 -212.348141028 -212.348141028 Force two-norm initial, final = 0.383901 1.45674e-09 Force max component initial, final = 0.257383 1.28776e-09 Final line search alpha, max atom move = 1 1.28776e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.652 | 18.652 | 18.652 | 0.0 | 91.62 Neigh | 0.36456 | 0.36456 | 0.36456 | 0.0 | 1.79 Comm | 0.52391 | 0.52391 | 0.52391 | 0.0 | 2.57 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.11 Other | | 0.7959 | | | 3.91 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: 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 = 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 : 677644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677644 -212.30797 -212.30797 14.468613 -89.450421 42.847027 90.009232 -212.30797 0 677700 -212.30876 -212.30876 -1.6891467 -1.3248554 -4.2786375 0.53605293 -212.30876 0 677800 -212.30878 -212.30878 -0.37298326 -0.64320558 -0.27346494 -0.20227927 -212.30878 0 677900 -212.30878 -212.30878 0.1201847 0.1145185 0.38740004 -0.14136444 -212.30878 0 678000 -212.30878 -212.30878 -0.075177911 -0.72339603 0.088241039 0.40962126 -212.30878 0 678100 -212.30878 -212.30878 -0.073848932 -0.095830109 -0.16770222 0.041985529 -212.30878 0 678200 -212.30878 -212.30878 -0.0055243278 0.029163792 -0.065292799 0.019556023 -212.30878 0 678272 -212.30878 -212.30878 0.011655817 0.014999572 0.0068000681 0.013167811 -212.30878 0 Loop time of 19.7885 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.307972991 -212.308781475 -212.308781475 Force two-norm initial, final = 0.424286 8.18636e-05 Force max component initial, final = 0.281962 4.70102e-05 Final line search alpha, max atom move = 1 4.70102e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 92.18 Neigh | 0.51395 | 0.51395 | 0.51395 | 0.0 | 2.60 Comm | 0.37054 | 0.37054 | 0.37054 | 0.0 | 1.87 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.10 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.11 Other | | 0.6194 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 678272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678272 -212.26738 -212.26738 16.230885 -86.270478 41.125584 93.837549 -212.26738 0 678300 -212.26815 -212.26815 -4.0010542 -6.4024496 -2.803433 -2.7972799 -212.26815 0 678400 -212.26822 -212.26822 -0.74206079 -0.75177533 -1.5596122 0.08520515 -212.26822 0 678500 -212.26823 -212.26823 -0.27948332 0.22097351 -1.1491927 0.08976923 -212.26823 0 678600 -212.26824 -212.26824 -0.23879712 0.11551818 -0.005567943 -0.8263416 -212.26824 0 678700 -212.26824 -212.26824 0.021666052 0.018829709 0.054288813 -0.0081203663 -212.26824 0 678800 -212.26824 -212.26824 0.038478134 0.072472162 -0.03199644 0.074958681 -212.26824 0 678894 -212.26824 -212.26824 0.00062022805 0.006834738 0.00094004384 -0.0059140977 -212.26824 0 Loop time of 19.5933 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.267382084 -212.268237076 -212.268237076 Force two-norm initial, final = 0.424692 3.23275e-05 Force max component initial, final = 0.293988 2.14229e-05 Final line search alpha, max atom move = 1 2.14229e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.798 | 17.798 | 17.798 | 0.0 | 90.84 Neigh | 0.59042 | 0.59042 | 0.59042 | 0.0 | 3.01 Comm | 0.31191 | 0.31191 | 0.31191 | 0.0 | 1.59 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 0.8912 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 678894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678894 -212.22928 -212.22928 17.53121 -77.561087 36.904029 93.250687 -212.22928 0 678900 -212.22978 -212.22978 2.2120004 -0.45152136 3.6442008 3.4433219 -212.22978 0 679000 -212.23003 -212.23003 1.276677 -0.19669271 -0.063892641 4.0906162 -212.23003 0 679100 -212.23003 -212.23003 -0.087208305 -0.15628504 -0.017187874 -0.088152004 -212.23003 0 679200 -212.23003 -212.23003 -0.029322425 -0.11892794 -0.026844531 0.057805197 -212.23003 0 679300 -212.23003 -212.23003 0.0015264278 0.00052879539 0.001959471 0.0020910169 -212.23003 0 679400 -212.23003 -212.23003 5.4635608e-06 9.1275496e-05 -7.5134795e-05 2.4998215e-07 -212.23003 0 679500 -212.23003 -212.23003 -9.7577914e-08 -3.3743264e-07 2.985155e-07 -2.538166e-07 -212.23003 0 679600 -212.23003 -212.23003 5.2306298e-10 3.9516363e-10 3.6224832e-10 8.11777e-10 -212.23003 0 679676 -212.23003 -212.23003 -1.7619434e-09 6.1940508e-09 -1.9621628e-09 -9.5177184e-09 -212.23003 0 Loop time of 24.4015 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 = -212.229281729 -212.230034969 -212.230034969 Force two-norm initial, final = 0.402071 3.64338e-11 Force max component initial, final = 0.292186 2.98184e-11 Final line search alpha, max atom move = 1 2.98184e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.148 | 22.148 | 22.148 | 0.0 | 90.76 Neigh | 0.69134 | 0.69134 | 0.69134 | 0.0 | 2.83 Comm | 0.5114 | 0.5114 | 0.5114 | 0.0 | 2.10 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 0.01 Other | | 1.048 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 679676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679676 -212.19635 -212.19635 13.77618 -64.840797 28.066198 78.10314 -212.19635 0 679700 -212.19683 -212.19683 -0.91282769 -0.85075432 -0.7037606 -1.1839681 -212.19683 0 679800 -212.1969 -212.1969 -0.34698559 -0.44898493 -0.28487037 -0.30710146 -212.1969 0 679900 -212.19691 -212.19691 -0.030527073 -0.02553431 -0.0031517895 -0.062895119 -212.19691 0 680000 -212.19691 -212.19691 8.3533127e-05 -0.00036862283 0.00055968557 5.9536635e-05 -212.19691 0 680100 -212.19691 -212.19691 2.2768745e-06 1.1878083e-06 1.1812344e-06 4.4615808e-06 -212.19691 0 680200 -212.19691 -212.19691 -3.9347807e-09 -2.395088e-09 1.257225e-08 -2.1981504e-08 -212.19691 0 680244 -212.19691 -212.19691 9.2479917e-10 4.0461091e-09 1.0988311e-10 -1.3815947e-09 -212.19691 0 Loop time of 17.724 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 = -212.196351975 -212.196906313 -212.196906313 Force two-norm initial, final = 0.334357 1.382e-11 Force max component initial, final = 0.244752 1.26836e-11 Final line search alpha, max atom move = 1 1.26836e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 90.40 Neigh | 0.54056 | 0.54056 | 0.54056 | 0.0 | 3.05 Comm | 0.27756 | 0.27756 | 0.27756 | 0.0 | 1.57 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.042296 | 0.042296 | 0.042296 | 0.0 | 0.24 Other | | 0.8417 | | | 4.75 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: 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 = 45 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 : 680244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680244 -212.17076 -212.17076 10.133063 -51.287425 22.702162 58.984452 -212.17076 0 680300 -212.17108 -212.17108 -0.85200422 2.0071389 -5.2251464 0.66199488 -212.17108 0 680400 -212.17109 -212.17109 -0.11785425 0.34952065 -0.6433503 -0.059733097 -212.17109 0 680500 -212.17109 -212.17109 -0.036356143 0.064839974 -0.047135234 -0.12677317 -212.17109 0 680600 -212.17109 -212.17109 -0.069596166 0.0072911903 -0.29677122 0.080691534 -212.17109 0 680700 -212.17109 -212.17109 -0.0028625808 -0.0049678243 0.0060684289 -0.009688347 -212.17109 0 680800 -212.17109 -212.17109 -6.761273e-05 -0.00055492822 5.7123036e-05 0.00029496699 -212.17109 0 680892 -212.17109 -212.17109 -3.7750962e-07 -2.2298251e-07 3.7563865e-07 -1.285185e-06 -212.17109 0 Loop time of 20.172 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 = -212.170760083 -212.171086527 -212.171086527 Force two-norm initial, final = 0.258515 6.67496e-09 Force max component initial, final = 0.18486 4.02751e-09 Final line search alpha, max atom move = 1 4.02751e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.558 | 18.558 | 18.558 | 0.0 | 92.00 Neigh | 0.45806 | 0.45806 | 0.45806 | 0.0 | 2.27 Comm | 0.31245 | 0.31245 | 0.31245 | 0.0 | 1.55 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 0.01 Other | | 0.8413 | | | 4.17 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: 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 = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680892 -212.15394 -212.15394 8.9394565 -30.426787 14.465453 42.779704 -212.15394 0 680900 -212.15405 -212.15405 0.28003375 13.831227 5.143059 -18.134184 -212.15405 0 681000 -212.1541 -212.1541 -0.1771642 -0.15397325 -0.15214144 -0.22537793 -212.1541 0 681100 -212.1541 -212.1541 -0.087294135 -0.076328116 -0.30079976 0.11524547 -212.1541 0 681200 -212.1541 -212.1541 -0.0025813358 0.0090629728 -0.0057523024 -0.011054678 -212.1541 0 681300 -212.1541 -212.1541 -0.005159334 -0.0074291503 -0.011692021 0.0036431692 -212.1541 0 681400 -212.1541 -212.1541 -4.8053628e-05 -0.00019204448 -0.00018368281 0.00023156641 -212.1541 0 681500 -212.1541 -212.1541 -1.7750707e-08 -5.9390937e-08 -2.1239308e-08 2.7378123e-08 -212.1541 0 681600 -212.1541 -212.1541 -1.2980135e-09 -2.6525482e-08 8.6775956e-10 2.1763681e-08 -212.1541 0 681659 -212.1541 -212.1541 -2.1093418e-09 7.8152023e-11 -1.0202118e-09 -5.3859655e-09 -212.1541 0 Loop time of 23.6346 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.153943571 -212.154096076 -212.154096076 Force two-norm initial, final = 0.172973 1.74993e-11 Force max component initial, final = 0.134083 1.68803e-11 Final line search alpha, max atom move = 1 1.68803e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.202 | 22.202 | 22.202 | 0.0 | 93.94 Neigh | 0.19496 | 0.19496 | 0.19496 | 0.0 | 0.82 Comm | 0.19733 | 0.19733 | 0.19733 | 0.0 | 0.83 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.038 | | | 4.39 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: 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 = 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 : 681659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681659 -212.14679 -212.14679 4.662247 -10.408481 5.6273311 18.767891 -212.14679 0 681700 -212.14682 -212.14682 -1.217084 -1.6738204 -1.7310767 -0.24635482 -212.14682 0 681800 -212.14682 -212.14682 -0.11938092 -0.057088941 -0.29449715 -0.0065566769 -212.14682 0 681900 -212.14682 -212.14682 0.011119699 0.037537385 -0.063744973 0.059566686 -212.14682 0 682000 -212.14682 -212.14682 0.0025496075 0.0038649719 0.0087173327 -0.0049334819 -212.14682 0 682100 -212.14682 -212.14682 0.0020355413 0.00045950931 0.0011037797 0.004543335 -212.14682 0 682200 -212.14682 -212.14682 3.5838004e-06 3.2628432e-06 2.5795917e-06 4.9089661e-06 -212.14682 0 682300 -212.14682 -212.14682 1.3674196e-07 1.3798696e-06 1.2103227e-06 -2.1799664e-06 -212.14682 0 682400 -212.14682 -212.14682 3.6506976e-10 5.3230546e-09 -1.1253451e-09 -3.1025001e-09 -212.14682 0 682402 -212.14682 -212.14682 4.7866079e-09 1.0866333e-08 -8.8578457e-09 1.2351336e-08 -212.14682 0 Loop time of 22.7065 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 = -212.146785348 -212.14681754 -212.14681754 Force two-norm initial, final = 0.0707424 5.95909e-11 Force max component initial, final = 0.0588272 3.87142e-11 Final line search alpha, max atom move = 1 3.87142e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.314 | 21.314 | 21.314 | 0.0 | 93.87 Neigh | 0.088772 | 0.088772 | 0.088772 | 0.0 | 0.39 Comm | 0.27856 | 0.27856 | 0.27856 | 0.0 | 1.23 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 0.01 Other | | 1.023 | | | 4.50 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: 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 = 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 : 682402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682402 -212.14962 -212.14962 -2.4738619 2.0408529 -2.5307633 -6.9316754 -212.14962 0 682500 -212.14963 -212.14963 0.10155671 -0.33696496 0.43250085 0.20913424 -212.14963 0 682600 -212.14963 -212.14963 0.0035148369 0.016418288 0.022622835 -0.028496613 -212.14963 0 682700 -212.14963 -212.14963 -0.00029851361 -0.0022898087 -0.0010616935 0.0024559614 -212.14963 0 682800 -212.14963 -212.14963 -7.3492196e-05 -7.3156196e-05 -8.2154345e-05 -6.5166047e-05 -212.14963 0 682900 -212.14963 -212.14963 -1.3712221e-06 -2.4781827e-06 -1.6990168e-06 6.3533225e-08 -212.14963 0 682960 -212.14963 -212.14963 1.0826789e-08 1.2986309e-08 1.1244517e-08 8.2495412e-09 -212.14963 0 Loop time of 17.071 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 = -212.149618849 -212.149626701 -212.149626701 Force two-norm initial, final = 0.0248305 6.41696e-11 Force max component initial, final = 0.0217278 4.07054e-11 Final line search alpha, max atom move = 1 4.07054e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.003 | 16.003 | 16.003 | 0.0 | 93.74 Neigh | 0.052069 | 0.052069 | 0.052069 | 0.0 | 0.31 Comm | 0.37422 | 0.37422 | 0.37422 | 0.0 | 2.19 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 0.6401 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 682960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682960 -212.16231 -212.16231 -6.7870677 20.714207 -10.238862 -30.836548 -212.16231 0 683000 -212.16238 -212.16238 0.35557246 -1.7836491 1.6702381 1.1801283 -212.16238 0 683100 -212.16239 -212.16239 0.15504009 0.55694134 -0.1754579 0.083636817 -212.16239 0 683200 -212.16239 -212.16239 0.071544869 -0.022326222 -0.033488422 0.27044925 -212.16239 0 683300 -212.16239 -212.16239 0.058301572 0.058111523 0.011028295 0.1057649 -212.16239 0 683400 -212.16239 -212.16239 0.034307786 0.048193451 0.030532245 0.02419766 -212.16239 0 683500 -212.16239 -212.16239 0.00069586518 0.0037497496 0.0040371628 -0.0056993168 -212.16239 0 683600 -212.16239 -212.16239 -0.0056384717 -0.0047978447 -0.0024158635 -0.0097017068 -212.16239 0 683700 -212.16239 -212.16239 -9.2067123e-05 -0.00073609609 -0.00051344385 0.00097333857 -212.16239 0 683723 -212.16239 -212.16239 7.4943716e-07 2.2476931e-05 -2.7888224e-05 7.659604e-06 -212.16239 0 Loop time of 23.338 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.162307981 -212.162389829 -212.162389829 Force two-norm initial, final = 0.122521 2.74107e-07 Force max component initial, final = 0.0966575 8.74155e-08 Final line search alpha, max atom move = 0.5 4.37077e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.946 | 21.946 | 21.946 | 0.0 | 94.03 Neigh | 0.053815 | 0.053815 | 0.053815 | 0.0 | 0.23 Comm | 0.23958 | 0.23958 | 0.23958 | 0.0 | 1.03 Output | 0.020731 | 0.020731 | 0.020731 | 0.0 | 0.09 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.10 Other | | 1.056 | | | 4.52 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: 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 : 683723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683723 -212.18424 -212.18424 -8.0810889 40.319662 -16.333374 -48.229555 -212.18424 0 683800 -212.18447 -212.18447 0.047481746 -0.12157111 0.46683957 -0.20282321 -212.18447 0 683900 -212.18447 -212.18447 -0.013082464 -0.035719138 -0.039064467 0.035536215 -212.18447 0 684000 -212.18447 -212.18447 -0.013607197 -0.0091213258 -0.020866565 -0.010833701 -212.18447 0 684024 -212.18447 -212.18447 0.0049544691 0.0050550318 0.0079236277 0.0018847477 -212.18447 0 Loop time of 9.48218 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.184243556 -212.184471519 -212.184471519 Force two-norm initial, final = 0.206499 4.27863e-05 Force max component initial, final = 0.151169 2.48358e-05 Final line search alpha, max atom move = 1 2.48358e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5772 | 8.5772 | 8.5772 | 0.0 | 90.46 Neigh | 0.33716 | 0.33716 | 0.33716 | 0.0 | 3.56 Comm | 0.20159 | 0.20159 | 0.20159 | 0.0 | 2.13 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.01 Other | | 0.3654 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 684024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684024 -212.2142 -212.2142 -14.623647 54.768927 -26.110918 -72.528949 -212.2142 0 684100 -212.21465 -212.21465 -0.99159722 -3.1088026 -0.39638761 0.53039859 -212.21465 0 684200 -212.21466 -212.21466 0.017726976 -0.0078188079 0.032231093 0.028768643 -212.21466 0 684300 -212.21466 -212.21466 -0.0091665819 -0.045442211 0.0172145 0.00072796529 -212.21466 0 684400 -212.21466 -212.21466 -3.3448163e-07 0.00016509944 -0.00021060772 4.4504831e-05 -212.21466 0 684500 -212.21466 -212.21466 -1.578545e-07 1.5392822e-06 1.9283469e-06 -3.9411926e-06 -212.21466 0 684595 -212.21466 -212.21466 1.5464027e-09 -2.3039487e-08 2.9993986e-08 -2.3152913e-09 -212.21466 0 Loop time of 17.8472 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.214204819 -212.214656257 -212.214656257 Force two-norm initial, final = 0.300114 2.42169e-10 Force max component initial, final = 0.227317 9.40073e-11 Final line search alpha, max atom move = 1 9.40073e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.453 | 16.453 | 16.453 | 0.0 | 92.19 Neigh | 0.39211 | 0.39211 | 0.39211 | 0.0 | 2.20 Comm | 0.29349 | 0.29349 | 0.29349 | 0.0 | 1.64 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.12 Other | | 0.6867 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 684595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684595 -212.25032 -212.25032 -16.719094 68.807044 -32.105618 -86.858709 -212.25032 0 684600 -212.25072 -212.25072 -33.086254 -11.991809 -62.014515 -25.252439 -212.25072 0 684700 -212.25097 -212.25097 -0.52290213 0.24444116 -1.5207818 -0.29236571 -212.25097 0 684800 -212.25097 -212.25097 -0.089228631 0.4603186 -0.75226535 0.024260864 -212.25097 0 684900 -212.25097 -212.25097 0.43987358 0.81238637 0.27515124 0.23208312 -212.25097 0 685000 -212.25098 -212.25098 -0.092905357 -0.10865402 -0.06735131 -0.10271074 -212.25098 0 685100 -212.25098 -212.25098 0.0076452583 -0.017330489 0.075494183 -0.035227918 -212.25098 0 685200 -212.25098 -212.25098 -0.023091078 0.010246004 -0.03654197 -0.042977268 -212.25098 0 685300 -212.25098 -212.25098 -0.0010309115 -0.00040431631 -0.00093915315 -0.001749265 -212.25098 0 685400 -212.25098 -212.25098 -0.00083534311 -0.0016393041 -0.0004957738 -0.00037095138 -212.25098 0 685469 -212.25098 -212.25098 2.3542677e-05 -5.5064628e-05 2.5011082e-05 0.00010068158 -212.25098 0 Loop time of 27.2031 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.250318711 -212.250975537 -212.250975537 Force two-norm initial, final = 0.365964 3.75668e-07 Force max component initial, final = 0.272201 3.15556e-07 Final line search alpha, max atom move = 1 3.15556e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.193 | 25.193 | 25.193 | 0.0 | 92.61 Neigh | 0.53857 | 0.53857 | 0.53857 | 0.0 | 1.98 Comm | 0.44451 | 0.44451 | 0.44451 | 0.0 | 1.63 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.08 Other | | 1.004 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 685469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685469 -212.29015 -212.29015 -15.81006 78.487714 -36.212499 -89.705394 -212.29015 0 685500 -212.29086 -212.29086 6.1762361 12.837112 8.1301346 -2.438538 -212.29086 0 685600 -212.29094 -212.29094 -0.032547156 0.24424043 -0.19212377 -0.14975812 -212.29094 0 685700 -212.29094 -212.29094 -0.046669237 -0.36652837 0.033086746 0.19343391 -212.29094 0 685800 -212.29094 -212.29094 0.16818819 0.20324755 0.098308882 0.20300814 -212.29094 0 685900 -212.29094 -212.29094 0.02803111 0.045112802 0.0022472413 0.036733286 -212.29094 0 686000 -212.29094 -212.29094 -0.024750789 -0.038841343 -0.00058047192 -0.03483055 -212.29094 0 686100 -212.29094 -212.29094 -0.035924007 -0.029248796 -0.044872803 -0.033650422 -212.29094 0 686200 -212.29094 -212.29094 -0.00020467278 -7.3496832e-05 0.0005728179 -0.0011133394 -212.29094 0 686300 -212.29094 -212.29094 5.4291179e-05 4.4244119e-05 4.9774443e-05 6.8854975e-05 -212.29094 0 686344 -212.29094 -212.29094 6.9589894e-06 2.2700833e-06 1.1714493e-05 6.892392e-06 -212.29094 0 Loop time of 27.5888 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.290146018 -212.290944793 -212.290944793 Force two-norm initial, final = 0.39523 4.32498e-08 Force max component initial, final = 0.281088 3.67084e-08 Final line search alpha, max atom move = 1 3.67084e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.266 | 25.266 | 25.266 | 0.0 | 91.58 Neigh | 0.84794 | 0.84794 | 0.84794 | 0.0 | 3.07 Comm | 0.31053 | 0.31053 | 0.31053 | 0.0 | 1.13 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.01 Other | | 1.162 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 124 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686344 -212.33058 -212.33058 -14.366227 85.018236 -40.018361 -88.098555 -212.33058 0 686400 -212.33134 -212.33134 -0.76063286 -3.3608768 0.18732193 0.8916563 -212.33134 0 686500 -212.33136 -212.33136 0.097884061 1.8576533 -0.4621387 -1.1018624 -212.33136 0 686600 -212.33136 -212.33136 -0.25846933 0.31969378 -0.59943467 -0.49566712 -212.33136 0 686700 -212.33137 -212.33137 -0.10849424 0.24866741 -0.15344716 -0.42070296 -212.33137 0 686800 -212.33137 -212.33137 0.0033423109 0.012430638 0.0069848988 -0.0093886039 -212.33137 0 686900 -212.33137 -212.33137 0.0020604462 -0.0019793611 -0.0057745175 0.013935217 -212.33137 0 687000 -212.33137 -212.33137 -0.00091492991 -0.0019943174 -0.0020108048 0.0012603324 -212.33137 0 687100 -212.33137 -212.33137 -1.8232108e-05 -0.00029307003 -0.00030338031 0.00054175401 -212.33137 0 687200 -212.33137 -212.33137 1.833076e-08 1.1402748e-07 -1.1332027e-07 5.428507e-08 -212.33137 0 687219 -212.33137 -212.33137 -2.0193405e-09 -1.7296426e-09 -2.3314934e-09 -1.9968854e-09 -212.33137 0 Loop time of 27.2682 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.330575164 -212.33137145 -212.33137145 Force two-norm initial, final = 0.408355 1.75132e-11 Force max component initial, final = 0.276016 7.30539e-12 Final line search alpha, max atom move = 1 7.30539e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.724 | 24.724 | 24.724 | 0.0 | 90.67 Neigh | 0.73507 | 0.73507 | 0.73507 | 0.0 | 2.70 Comm | 0.36866 | 0.36866 | 0.36866 | 0.0 | 1.35 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0019405 | 0.0019405 | 0.0019405 | 0.0 | 0.01 Other | | 1.438 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 687219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687219 -212.36771 -212.36771 -17.116575 80.493575 -44.19806 -87.64524 -212.36771 0 687300 -212.36842 -212.36842 0.3454409 -2.5273157 2.3038032 1.2598352 -212.36842 0 687400 -212.36844 -212.36844 -0.42975713 0.40106213 -0.83488431 -0.8554492 -212.36844 0 687500 -212.36844 -212.36844 -0.32372819 -0.60597218 0.30085086 -0.66606326 -212.36844 0 687600 -212.36844 -212.36844 -0.053172524 -0.024761199 -0.038432997 -0.096323377 -212.36844 0 687700 -212.36844 -212.36844 -0.018898564 -0.028233265 -0.017835897 -0.010626529 -212.36844 0 687800 -212.36844 -212.36844 -0.0051776803 -0.0049320063 -0.0042881279 -0.0063129067 -212.36844 0 687900 -212.36844 -212.36844 -0.00026604849 0.000243924 -0.00054064755 -0.00050142192 -212.36844 0 687944 -212.36844 -212.36844 1.1411003e-05 -3.6331636e-07 1.6856456e-05 1.7739868e-05 -212.36844 0 Loop time of 22.7249 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.36770525 -212.368442438 -212.368442438 Force two-norm initial, final = 0.401839 3.14691e-07 Force max component initial, final = 0.274567 7.95119e-08 Final line search alpha, max atom move = 0.5 3.9756e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.593 | 20.593 | 20.593 | 0.0 | 90.62 Neigh | 0.78138 | 0.78138 | 0.78138 | 0.0 | 3.44 Comm | 0.39715 | 0.39715 | 0.39715 | 0.0 | 1.75 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.01 Other | | 0.9512 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 687944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687944 -212.39751 -212.39751 -10.791646 76.2924 -44.014641 -64.652695 -212.39751 0 688000 -212.39797 -212.39797 -0.17981212 1.1311509 -2.683787 1.0131997 -212.39797 0 688100 -212.39798 -212.39798 0.12036931 -0.027041573 0.18329642 0.2048531 -212.39798 0 688200 -212.39798 -212.39798 0.28445055 0.49595992 0.53472465 -0.17733291 -212.39798 0 688300 -212.39799 -212.39799 0.15528928 -0.0062732514 0.031403536 0.44073755 -212.39799 0 688400 -212.39799 -212.39799 -0.0026906472 -0.0040929743 -0.00094848748 -0.00303048 -212.39799 0 688500 -212.39799 -212.39799 -7.374036e-05 0.00042891739 9.6041698e-05 -0.00074618017 -212.39799 0 688600 -212.39799 -212.39799 5.1794454e-05 1.3593383e-05 0.00012313589 1.8654089e-05 -212.39799 0 688700 -212.39799 -212.39799 -1.1065308e-08 -2.7146673e-07 -3.4126989e-07 5.7954069e-07 -212.39799 0 688800 -212.39799 -212.39799 2.7013676e-09 4.0902978e-09 7.2020671e-09 -3.1882621e-09 -212.39799 0 688876 -212.39799 -212.39799 -5.5078162e-10 -4.719732e-10 5.8161284e-10 -1.7619845e-09 -212.39799 0 Loop time of 29.2396 on 1 procs for 932 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 = -212.397514299 -212.397985416 -212.397985416 Force two-norm initial, final = 0.345341 1.14733e-11 Force max component initial, final = 0.238972 5.51976e-12 Final line search alpha, max atom move = 1 5.51976e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.201 | 27.201 | 27.201 | 0.0 | 93.03 Neigh | 0.3986 | 0.3986 | 0.3986 | 0.0 | 1.36 Comm | 0.37567 | 0.37567 | 0.37567 | 0.0 | 1.28 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.01 Other | | 1.262 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 688876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688876 -212.4157 -212.4157 -7.4027413 64.239015 -43.585231 -42.862008 -212.4157 0 688900 -212.41589 -212.41589 0.89878614 0.77975706 0.67321064 1.2433907 -212.41589 0 689000 -212.41591 -212.41591 0.13111248 0.75889224 -0.99814273 0.63258792 -212.41591 0 689100 -212.41591 -212.41591 -0.36742592 -0.62264415 0.13141373 -0.61104735 -212.41591 0 689200 -212.41591 -212.41591 -0.29827907 -0.48717116 -0.020841566 -0.38682448 -212.41591 0 689300 -212.41591 -212.41591 -0.039180273 -0.052158859 -0.036258293 -0.029123669 -212.41591 0 689400 -212.41591 -212.41591 -0.11817443 -0.18085321 -0.0378406 -0.13582948 -212.41591 0 689500 -212.41591 -212.41591 -0.0087255744 -0.067290715 0.018359122 0.02275487 -212.41591 0 689600 -212.41591 -212.41591 -5.5539574e-05 0.00017224049 -0.00080140062 0.00046254141 -212.41591 0 689655 -212.41591 -212.41591 -6.9122343e-05 1.3888894e-05 -0.00010531998 -0.00011593594 -212.41591 0 Loop time of 25.2439 on 1 procs for 779 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.415702246 -212.415914925 -212.415914925 Force two-norm initial, final = 0.279245 1.36758e-06 Force max component initial, final = 0.201202 3.6315e-07 Final line search alpha, max atom move = 0.5 1.81575e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.434 | 23.434 | 23.434 | 0.0 | 92.83 Neigh | 0.38025 | 0.38025 | 0.38025 | 0.0 | 1.51 Comm | 0.29446 | 0.29446 | 0.29446 | 0.0 | 1.17 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.01 Other | | 1.133 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 689655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689655 -212.41901 -212.41901 -0.42229487 48.137403 -39.856494 -9.5477933 -212.41901 0 689700 -212.41905 -212.41905 -0.042675334 -0.1970518 0.21980623 -0.15078043 -212.41905 0 689800 -212.41905 -212.41905 0.091204085 -0.19808088 0.33349217 0.13820097 -212.41905 0 689900 -212.41905 -212.41905 0.0063121035 -0.04393189 0.0020525186 0.060815682 -212.41905 0 690000 -212.41905 -212.41905 0.0035805864 -0.0064862816 0.0092545277 0.0079735131 -212.41905 0 690065 -212.41905 -212.41905 -0.00024475882 -0.0010583626 -0.00017593328 0.00050001943 -212.41905 0 Loop time of 13.1677 on 1 procs for 410 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.419011932 -212.419054368 -212.419054368 Force two-norm initial, final = 0.198195 4.12859e-06 Force max component initial, final = 0.150763 3.314e-06 Final line search alpha, max atom move = 1 3.314e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.396 | 12.396 | 12.396 | 0.0 | 94.14 Neigh | 0.0059023 | 0.0059023 | 0.0059023 | 0.0 | 0.04 Comm | 0.093793 | 0.093793 | 0.093793 | 0.0 | 0.71 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.01 Other | | 0.6714 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690065 -212.40537 -212.40537 6.2758646 21.903993 -36.363722 33.287323 -212.40537 0 690100 -212.40547 -212.40547 1.1915908 2.8175556 -0.84592525 1.603142 -212.40547 0 690200 -212.40548 -212.40548 0.022726495 0.062268705 -0.13403733 0.13994811 -212.40548 0 690265 -212.40548 -212.40548 0.002363312 0.00096375086 -0.0022110134 0.0083371987 -212.40548 0 Loop time of 6.73924 on 1 procs for 200 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.405370887 -212.405481064 -212.405481064 Force two-norm initial, final = 0.170455 3.84988e-05 Force max component initial, final = 0.113888 2.611e-05 Final line search alpha, max atom move = 1 2.611e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0178 | 6.0178 | 6.0178 | 0.0 | 89.30 Neigh | 0.34652 | 0.34652 | 0.34652 | 0.0 | 5.14 Comm | 0.055255 | 0.055255 | 0.055255 | 0.0 | 0.82 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.01 Other | | 0.3191 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 690265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690265 -212.37457 -212.37457 13.607141 -1.115981 -30.695184 72.632588 -212.37457 0 690300 -212.37501 -212.37501 -4.3008431 6.2380369 -5.7379141 -13.402652 -212.37501 0 690400 -212.37504 -212.37504 0.45841255 0.54199252 1.5855925 -0.75234734 -212.37504 0 690500 -212.37504 -212.37504 0.34318834 1.0992012 0.060758252 -0.13039446 -212.37504 0 690600 -212.37504 -212.37504 0.25636784 0.68169249 -0.3696341 0.45704514 -212.37504 0 690700 -212.37504 -212.37504 -0.022851174 -0.12668264 0.20504024 -0.14691112 -212.37504 0 690800 -212.37504 -212.37504 0.016071442 0.026528685 0.065252437 -0.043566797 -212.37504 0 690900 -212.37504 -212.37504 0.0098450587 0.036037931 -0.032421554 0.025918799 -212.37504 0 691000 -212.37504 -212.37504 0.0010859826 0.009388117 -0.0066921961 0.00056202704 -212.37504 0 691100 -212.37504 -212.37504 0.0013548351 0.00080012449 0.00042744601 0.0028369347 -212.37504 0 691200 -212.37504 -212.37504 0.0010038871 0.00082276933 0.002253535 -6.4643119e-05 -212.37504 0 691300 -212.37504 -212.37504 -0.00041977763 0.00032598173 -0.000692659 -0.00089265564 -212.37504 0 691400 -212.37504 -212.37504 8.7069905e-08 5.9786941e-06 -5.6224342e-06 -9.5050211e-08 -212.37504 0 691500 -212.37504 -212.37504 -1.5302025e-08 -1.6497852e-08 -8.7526992e-09 -2.0655523e-08 -212.37504 0 691584 -212.37504 -212.37504 -7.9773815e-10 -4.6678268e-10 -6.475672e-10 -1.2788646e-09 -212.37504 0 Loop time of 43.0132 on 1 procs for 1319 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.374572211 -212.375041619 -212.375041619 Force two-norm initial, final = 0.251807 7.43432e-12 Force max component initial, final = 0.227489 4.00499e-12 Final line search alpha, max atom move = 1 4.00499e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.739 | 39.739 | 39.739 | 0.0 | 92.39 Neigh | 0.4569 | 0.4569 | 0.4569 | 0.0 | 1.06 Comm | 0.71656 | 0.71656 | 0.71656 | 0.0 | 1.67 Output | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.00 Modify | 0.024158 | 0.024158 | 0.024158 | 0.0 | 0.06 Other | | 2.076 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 691584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691584 -212.32857 -212.32857 19.44163 -24.444157 -23.270732 106.03978 -212.32857 0 691600 -212.32939 -212.32939 -1.9881459 -8.6496735 -0.86560571 3.5508414 -212.32939 0 691700 -212.32956 -212.32956 -0.56503551 -1.6509469 0.46134593 -0.50550557 -212.32956 0 691800 -212.32957 -212.32957 -0.36427409 -0.027308161 0.5939051 -1.6594192 -212.32957 0 691900 -212.32957 -212.32957 0.88981089 1.4424487 1.0339896 0.1929943 -212.32957 0 692000 -212.32957 -212.32957 -0.070576773 -0.12029753 0.067408539 -0.15884133 -212.32957 0 692100 -212.32957 -212.32957 0.0015176237 0.028862139 -0.0097370479 -0.01457222 -212.32957 0 692200 -212.32957 -212.32957 0.0016132515 -0.026677428 0.013507799 0.018009384 -212.32957 0 692300 -212.32957 -212.32957 0.00031584737 0.00017149723 0.0016141864 -0.00083814149 -212.32957 0 692400 -212.32957 -212.32957 4.2914998e-05 3.5103266e-05 4.5149113e-05 4.8492615e-05 -212.32957 0 692500 -212.32957 -212.32957 3.1024645e-07 1.5558509e-06 2.1766671e-06 -2.8017787e-06 -212.32957 0 692537 -212.32957 -212.32957 -7.9525143e-07 5.5775269e-07 -2.5010276e-06 -4.4247937e-07 -212.32957 0 Loop time of 31.49 on 1 procs for 953 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.328566479 -212.329573178 -212.329573178 Force two-norm initial, final = 0.35624 8.39748e-09 Force max component initial, final = 0.332152 7.83537e-09 Final line search alpha, max atom move = 1 7.83537e-09 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.828 | 28.828 | 28.828 | 0.0 | 91.55 Neigh | 0.69766 | 0.69766 | 0.69766 | 0.0 | 2.22 Comm | 0.47093 | 0.47093 | 0.47093 | 0.0 | 1.50 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.07 Modify | 0.0027633 | 0.0027633 | 0.0027633 | 0.0 | 0.01 Other | | 1.469 | | | 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: 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 = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692537 -212.27058 -212.27058 29.578452 -40.810002 -15.329154 144.87451 -212.27058 0 692600 -212.27218 -212.27218 0.63565668 1.8744391 -1.7471663 1.7796972 -212.27218 0 692700 -212.27225 -212.27225 -0.40346615 -0.86957202 -0.42844314 0.087616715 -212.27225 0 692800 -212.27225 -212.27225 0.57235401 0.86398141 0.29192387 0.56115676 -212.27225 0 692900 -212.27225 -212.27225 0.031064615 0.094340637 -0.624748 0.62360121 -212.27225 0 693000 -212.27225 -212.27225 -0.044958679 -0.034644582 -0.04852309 -0.051708365 -212.27225 0 693100 -212.27225 -212.27225 -0.022513537 0.038066803 -0.016227335 -0.089380078 -212.27225 0 693200 -212.27225 -212.27225 0.0027351614 0.004140683 0.0026862256 0.0013785757 -212.27225 0 693300 -212.27225 -212.27225 -0.00016884002 -0.00015560672 -0.000166178 -0.00018473534 -212.27225 0 693400 -212.27225 -212.27225 2.2331551e-08 -5.812825e-08 3.103168e-09 1.2201973e-07 -212.27225 0 693495 -212.27225 -212.27225 -1.5323167e-09 5.3345536e-12 -1.5908546e-09 -3.01143e-09 -212.27225 0 Loop time of 31.7376 on 1 procs for 958 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.270578779 -212.272250882 -212.272250882 Force two-norm initial, final = 0.483164 1.50269e-11 Force max component initial, final = 0.453852 9.43213e-12 Final line search alpha, max atom move = 1 9.43213e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.132 | 29.132 | 29.132 | 0.0 | 91.79 Neigh | 0.59171 | 0.59171 | 0.59171 | 0.0 | 1.86 Comm | 0.54274 | 0.54274 | 0.54274 | 0.0 | 1.71 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0026591 | 0.0026591 | 0.0026591 | 0.0 | 0.01 Other | | 1.468 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 693495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693495 -212.20502 -212.20502 29.386292 -59.472403 -11.880164 159.51144 -212.20502 0 693500 -212.20636 -212.20636 -19.464906 8.5433805 -46.088132 -20.849968 -212.20636 0 693600 -212.20711 -212.20711 1.7888895 4.0772358 3.0072857 -1.7178531 -212.20711 0 693700 -212.20712 -212.20712 -0.85396368 -0.81584301 -0.81242495 -0.93362306 -212.20712 0 693800 -212.20713 -212.20713 -0.058340506 -0.31619411 -0.40649411 0.5476667 -212.20713 0 693900 -212.20713 -212.20713 0.024132444 0.21960198 -0.44292906 0.29572442 -212.20713 0 694000 -212.20713 -212.20713 -0.0011910059 -0.00012393844 -0.0025055646 -0.00094351462 -212.20713 0 694067 -212.20713 -212.20713 1.3975374e-05 9.9956687e-05 -2.453521e-05 -3.3495355e-05 -212.20713 0 Loop time of 18.5704 on 1 procs for 572 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 = -212.205019234 -212.207127932 -212.207127932 Force two-norm initial, final = 0.545266 3.96927e-07 Force max component initial, final = 0.499802 3.13342e-07 Final line search alpha, max atom move = 1 3.13342e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.606 | 16.606 | 16.606 | 0.0 | 89.42 Neigh | 0.89522 | 0.89522 | 0.89522 | 0.0 | 4.82 Comm | 0.35292 | 0.35292 | 0.35292 | 0.0 | 1.90 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 0.7145 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 694067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694067 -212.13609 -212.13609 29.315023 -71.854182 -7.1764794 166.97573 -212.13609 0 694100 -212.1382 -212.1382 -19.619434 -14.581107 -27.486154 -16.791039 -212.1382 0 694200 -212.1384 -212.1384 1.149722 0.68891975 1.6068417 1.1534045 -212.1384 0 694300 -212.1384 -212.1384 0.0067658835 0.0048210721 -0.030278727 0.045755305 -212.1384 0 694400 -212.1384 -212.1384 -0.0029695666 -0.01187877 0.042047917 -0.039077847 -212.1384 0 694500 -212.1384 -212.1384 5.0813989e-07 -9.6056584e-07 1.8713333e-06 6.1365222e-07 -212.1384 0 694600 -212.1384 -212.1384 6.5820171e-08 9.1481534e-08 6.7676118e-08 3.8302861e-08 -212.1384 0 694633 -212.1384 -212.1384 3.417672e-08 1.9144531e-08 9.5421079e-08 -1.2035449e-08 -212.1384 0 Loop time of 18.025 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 = -212.136091978 -212.138404731 -212.138404731 Force two-norm initial, final = 0.581254 3.11836e-10 Force max component initial, final = 0.523298 2.99091e-10 Final line search alpha, max atom move = 1 2.99091e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.531 | 16.531 | 16.531 | 0.0 | 91.71 Neigh | 0.63873 | 0.63873 | 0.63873 | 0.0 | 3.54 Comm | 0.22824 | 0.22824 | 0.22824 | 0.0 | 1.27 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.01 Other | | 0.6248 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 694633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694633 -212.11379 -212.11379 9.9564048 -2.0448092 -26.338913 58.252937 -212.11379 0 694700 -212.11407 -212.11407 0.52441081 -0.064651079 1.8460208 -0.20813734 -212.11407 0 694800 -212.11407 -212.11407 0.55592897 0.36984692 0.29948055 0.99845945 -212.11407 0 694900 -212.11407 -212.11407 -0.075983556 0.24539379 -0.1946223 -0.27872216 -212.11407 0 695000 -212.11407 -212.11407 -0.02345974 -0.026068999 -0.021192202 -0.023118019 -212.11407 0 695100 -212.11407 -212.11407 -0.024600196 -0.01545704 -0.029540277 -0.02880327 -212.11407 0 695200 -212.11407 -212.11407 -4.3895199e-05 8.3925786e-05 -0.00019902872 -1.6582668e-05 -212.11407 0 695300 -212.11407 -212.11407 -3.8279543e-06 1.8082197e-05 -3.0407349e-05 8.412892e-07 -212.11407 0 695400 -212.11407 -212.11407 7.1705264e-09 -1.2091547e-08 -1.2968033e-08 4.657116e-08 -212.11407 0 695455 -212.11407 -212.11407 2.9591353e-10 -2.877756e-09 -1.5294565e-08 1.9060061e-08 -212.11407 0 Loop time of 25.3797 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 = -212.113788006 -212.114074106 -212.114074106 Force two-norm initial, final = 0.204341 8.2781e-11 Force max component initial, final = 0.182602 5.97421e-11 Final line search alpha, max atom move = 1 5.97421e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.528 | 23.528 | 23.528 | 0.0 | 92.70 Neigh | 0.20077 | 0.20077 | 0.20077 | 0.0 | 0.79 Comm | 0.37703 | 0.37703 | 0.37703 | 0.0 | 1.49 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022335 | 0.022335 | 0.022335 | 0.0 | 0.09 Other | | 1.252 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 695455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695455 -212.04035 -212.04035 29.319759 -78.563069 -8.2108248 174.73317 -212.04035 0 695500 -212.04266 -212.04266 -9.9824504 -15.632815 -7.8496674 -6.4648692 -212.04266 0 695600 -212.0428 -212.0428 -0.1532167 0.27421962 -0.4185065 -0.31536322 -212.0428 0 695700 -212.0428 -212.0428 0.23948249 0.67052143 0.20652352 -0.15859748 -212.0428 0 695800 -212.0428 -212.0428 0.13167784 0.36704059 0.19706856 -0.16907562 -212.0428 0 695900 -212.0428 -212.0428 0.0046353681 -0.0005009852 0.01408495 0.00032213911 -212.0428 0 696000 -212.0428 -212.0428 3.2099977e-06 4.1372272e-05 1.5821371e-05 -4.7563651e-05 -212.0428 0 696100 -212.0428 -212.0428 4.50896e-06 8.5341282e-05 -3.9340303e-05 -3.2474099e-05 -212.0428 0 696175 -212.0428 -212.0428 1.0669345e-07 9.111254e-07 -6.4310824e-07 5.2063184e-08 -212.0428 0 Loop time of 22.4354 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.040351023 -212.04280021 -212.04280021 Force two-norm initial, final = 0.612564 5.15816e-09 Force max component initial, final = 0.547769 2.85774e-09 Final line search alpha, max atom move = 1 2.85774e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.401 | 20.401 | 20.401 | 0.0 | 90.93 Neigh | 0.63663 | 0.63663 | 0.63663 | 0.0 | 2.84 Comm | 0.50912 | 0.50912 | 0.50912 | 0.0 | 2.27 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.10 Other | | 0.8661 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 696175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696175 -211.97389 -211.97389 27.83386 -76.901121 -6.1574682 166.56017 -211.97389 0 696200 -211.97576 -211.97576 1.5299699 2.2665747 1.3177865 1.0055486 -211.97576 0 696300 -211.97602 -211.97602 -1.1165193 -2.1170302 -0.026395784 -1.2061319 -211.97602 0 696400 -211.97602 -211.97602 0.11719492 -0.59771331 -0.27567712 1.2249752 -211.97602 0 696500 -211.97603 -211.97603 -0.33915082 1.5655564 -0.50891913 -2.0740898 -211.97603 0 696600 -211.97603 -211.97603 -0.0084828828 0.0098467219 -0.031264983 -0.0040303868 -211.97603 0 696700 -211.97603 -211.97603 -0.0010383646 -0.00056885803 -0.0018310744 -0.0007151613 -211.97603 0 696800 -211.97603 -211.97603 3.5131063e-05 8.6967127e-05 2.1435028e-05 -3.0089668e-06 -211.97603 0 696900 -211.97603 -211.97603 -1.2634927e-05 3.0034265e-05 -5.0115037e-05 -1.782401e-05 -211.97603 0 697000 -211.97603 -211.97603 2.2112655e-09 5.9204533e-09 -1.4834905e-08 1.5548248e-08 -211.97603 0 697025 -211.97603 -211.97603 -3.2045684e-09 -1.4024908e-08 5.3484633e-09 -9.3726089e-10 -211.97603 0 Loop time of 26.7509 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 = -211.973891966 -211.976031073 -211.976031073 Force two-norm initial, final = 0.586112 6.82885e-11 Force max component initial, final = 0.522265 4.39976e-11 Final line search alpha, max atom move = 1 4.39976e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.562 | 24.562 | 24.562 | 0.0 | 91.82 Neigh | 0.67916 | 0.67916 | 0.67916 | 0.0 | 2.54 Comm | 0.56395 | 0.56395 | 0.56395 | 0.0 | 2.11 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 0.9433 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 697025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697025 -211.91467 -211.91467 25.88688 -70.422232 -2.6348863 150.71776 -211.91467 0 697100 -211.91636 -211.91636 -2.4395076 -0.85364021 0.91261531 -7.377498 -211.91636 0 697200 -211.91639 -211.91639 -0.017476448 -0.24580791 -0.44717411 0.64055267 -211.91639 0 697300 -211.91639 -211.91639 0.11096176 0.2025775 0.10285048 0.027457297 -211.91639 0 697400 -211.91639 -211.91639 -0.13589449 -0.21060423 0.020445918 -0.21752514 -211.91639 0 697500 -211.91639 -211.91639 -0.011287603 0.011920755 -0.019810684 -0.025972881 -211.91639 0 697600 -211.91639 -211.91639 -8.5786992e-06 -1.5730539e-06 -8.4113711e-06 -1.5751673e-05 -211.91639 0 697700 -211.91639 -211.91639 -5.1830318e-06 -8.8106341e-06 -3.250495e-06 -3.4879662e-06 -211.91639 0 697800 -211.91639 -211.91639 6.8813934e-08 8.2327983e-08 3.2839714e-08 9.1274105e-08 -211.91639 0 697900 -211.91639 -211.91639 8.5523533e-10 -9.5118805e-10 1.6358076e-10 3.3533133e-09 -211.91639 0 697946 -211.91639 -211.91639 4.6172072e-10 3.7016611e-10 -3.8795791e-12 1.0188756e-09 -211.91639 0 Loop time of 28.5555 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 = -211.914674117 -211.916391314 -211.916391314 Force two-norm initial, final = 0.531108 4.40936e-12 Force max component initial, final = 0.472691 3.19499e-12 Final line search alpha, max atom move = 1 3.19499e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 92.66 Neigh | 0.50632 | 0.50632 | 0.50632 | 0.0 | 1.77 Comm | 0.46354 | 0.46354 | 0.46354 | 0.0 | 1.62 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.0022981 | 0.0022981 | 0.0022981 | 0.0 | 0.01 Other | | 1.124 | | | 3.94 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: 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 = 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 : 697946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697946 -211.86471 -211.86471 21.72999 -60.915229 -2.5563625 128.66156 -211.86471 0 698000 -211.86588 -211.86588 0.35270006 0.41298035 2.4555689 -1.8104491 -211.86588 0 698100 -211.86592 -211.86592 0.53516567 0.075605492 0.88795332 0.6419382 -211.86592 0 698200 -211.86593 -211.86593 0.0080211938 -0.033969499 0.35699583 -0.29896275 -211.86593 0 698300 -211.86593 -211.86593 -0.0088062428 -0.011010987 -0.00098888696 -0.014418855 -211.86593 0 698400 -211.86593 -211.86593 -0.073778688 -0.11078601 -0.033931232 -0.076618825 -211.86593 0 698500 -211.86593 -211.86593 -0.014399641 -0.0046039124 -0.055319309 0.016724299 -211.86593 0 698600 -211.86593 -211.86593 -0.0066986137 -0.022769218 -0.0020352111 0.0047085882 -211.86593 0 698700 -211.86593 -211.86593 -7.1474501e-07 -0.00018787151 0.00010504561 8.0681665e-05 -211.86593 0 698774 -211.86593 -211.86593 -2.1664194e-05 6.0452138e-05 -6.0851795e-05 -6.4592924e-05 -211.86593 0 Loop time of 25.7293 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.864714126 -211.865931493 -211.865931493 Force two-norm initial, final = 0.454375 4.01624e-07 Force max component initial, final = 0.403602 2.02598e-07 Final line search alpha, max atom move = 1 2.02598e-07 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.45 | 23.45 | 23.45 | 0.0 | 91.14 Neigh | 0.4938 | 0.4938 | 0.4938 | 0.0 | 1.92 Comm | 0.53888 | 0.53888 | 0.53888 | 0.0 | 2.09 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.09 Other | | 1.225 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 75 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 : 698774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698774 -211.82543 -211.82543 18.344072 -46.715866 -1.0216365 102.76972 -211.82543 0 698800 -211.82612 -211.82612 1.6046656 7.946063 -4.5340672 1.4020009 -211.82612 0 698900 -211.82618 -211.82618 3.7920957 8.7683514 5.114441 -2.5065054 -211.82618 0 699000 -211.8262 -211.8262 0.023375369 0.018458166 0.076523252 -0.024855311 -211.8262 0 699100 -211.8262 -211.8262 -0.025520103 -0.11200817 -0.093835461 0.12928332 -211.8262 0 699200 -211.8262 -211.8262 0.012219665 -0.0087079399 0.070687179 -0.025320244 -211.8262 0 699300 -211.8262 -211.8262 0.016041744 0.024240205 0.0066787989 0.01720623 -211.8262 0 699400 -211.8262 -211.8262 -0.0049387096 -0.0076079269 -0.0016538766 -0.0055543254 -211.8262 0 699500 -211.8262 -211.8262 -0.00020756904 -0.00096091335 0.002195693 -0.0018574867 -211.8262 0 699600 -211.8262 -211.8262 0.0069581595 0.0078078703 0.0078135431 0.0052530651 -211.8262 0 699700 -211.8262 -211.8262 0.00056641888 0.00081583084 0.0014114055 -0.00052797965 -211.8262 0 699764 -211.8262 -211.8262 -0.00023470045 -0.00023358693 0.0001952988 -0.00066581323 -211.8262 0 Loop time of 31.1576 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.825425714 -211.826200141 -211.826200141 Force two-norm initial, final = 0.360272 3.08925e-06 Force max component initial, final = 0.322436 2.0888e-06 Final line search alpha, max atom move = 1 2.0888e-06 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.257 | 28.257 | 28.257 | 0.0 | 90.69 Neigh | 0.9963 | 0.9963 | 0.9963 | 0.0 | 3.20 Comm | 0.58107 | 0.58107 | 0.58107 | 0.0 | 1.86 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.07 Other | | 1.301 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 699764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699764 -211.7979 -211.7979 10.877793 -36.064069 1.5132815 67.184166 -211.7979 0 699800 -211.79825 -211.79825 -0.26445622 -0.024342826 -0.13032944 -0.63869639 -211.79825 0 699900 -211.79827 -211.79827 0.16752013 0.17903602 0.22266075 0.10086361 -211.79827 0 700000 -211.79827 -211.79827 -0.032359242 0.056751033 -0.025630505 -0.12819825 -211.79827 0 700100 -211.79827 -211.79827 0.012707865 0.24856355 -0.11960685 -0.090833102 -211.79827 0 700183 -211.79827 -211.79827 0.0031769326 0.011587136 -0.0026630351 0.00060669738 -211.79827 0 Loop time of 13.1686 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.797902194 -211.798272965 -211.798272965 Force two-norm initial, final = 0.24375 4.92231e-05 Force max component initial, final = 0.210821 3.63675e-05 Final line search alpha, max atom move = 1 3.63675e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.242 | 12.242 | 12.242 | 0.0 | 92.97 Neigh | 0.22447 | 0.22447 | 0.22447 | 0.0 | 1.70 Comm | 0.21572 | 0.21572 | 0.21572 | 0.0 | 1.64 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.01 Other | | 0.485 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 700183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700183 -211.78265 -211.78265 6.6667622 -18.709426 0.64751966 38.062193 -211.78265 0 700200 -211.78276 -211.78276 -0.17616948 2.3909532 3.2363788 -6.1558405 -211.78276 0 700300 -211.78278 -211.78278 0.19346208 -0.10257593 -0.038733832 0.72169601 -211.78278 0 700400 -211.78278 -211.78278 0.21981809 0.21039196 0.51898947 -0.069927149 -211.78278 0 700500 -211.78278 -211.78278 0.017499979 0.075454425 -0.20781284 0.18485835 -211.78278 0 700600 -211.78278 -211.78278 -0.057389382 0.012074872 0.012336794 -0.19657981 -211.78278 0 700700 -211.78278 -211.78278 -0.019275365 0.022276897 -0.028593742 -0.051509249 -211.78278 0 700800 -211.78278 -211.78278 0.013409756 0.0075444716 -0.029127517 0.061812315 -211.78278 0 700900 -211.78278 -211.78278 -0.0023759454 -0.0056102739 -0.031723776 0.030206214 -211.78278 0 700972 -211.78278 -211.78278 -4.3428519e-05 5.4017512e-05 -0.00023015893 4.5855864e-05 -211.78278 0 Loop time of 24.1168 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 = -211.782652925 -211.782776949 -211.782776949 Force two-norm initial, final = 0.13572 6.83633e-06 Force max component initial, final = 0.11945 1.36025e-06 Final line search alpha, max atom move = 1 1.36025e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.678 | 22.678 | 22.678 | 0.0 | 94.04 Neigh | 0.18904 | 0.18904 | 0.18904 | 0.0 | 0.78 Comm | 0.30223 | 0.30223 | 0.30223 | 0.0 | 1.25 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.042439 | 0.042439 | 0.042439 | 0.0 | 0.18 Other | | 0.9045 | | | 3.75 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: 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 = 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 : 700972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700972 -211.78 -211.78 -0.35431908 -5.1473867 -1.1425803 5.2270098 -211.78 0 701000 -211.78 -211.78 0.65626764 0.67328773 1.0622077 0.23330745 -211.78 0 701100 -211.78 -211.78 -0.017161123 -0.027292764 0.054516088 -0.078706692 -211.78 0 701200 -211.78 -211.78 -0.032732992 -0.04722534 -0.065552892 0.014579255 -211.78 0 701300 -211.78 -211.78 0.081007049 0.10873459 0.020650577 0.11363598 -211.78 0 701400 -211.78 -211.78 -8.5854439e-05 -0.00045133449 -0.00051518005 0.00070895123 -211.78 0 701500 -211.78 -211.78 -5.3324229e-06 -4.8794243e-06 -5.0245977e-06 -6.0932466e-06 -211.78 0 701585 -211.78 -211.78 5.156435e-06 5.312462e-06 3.0774486e-06 7.0793944e-06 -211.78 0 Loop time of 18.6678 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.779995549 -211.780003664 -211.780003664 Force two-norm initial, final = 0.0244194 2.95164e-08 Force max component initial, final = 0.0164048 2.22182e-08 Final line search alpha, max atom move = 1 2.22182e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.492 | 17.492 | 17.492 | 0.0 | 93.70 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 0.06 Comm | 0.34898 | 0.34898 | 0.34898 | 0.0 | 1.87 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.8133 | | | 4.36 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: 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 : 701585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701585 -211.78995 -211.78995 -4.6103053 9.2282604 -0.66053945 -22.398637 -211.78995 0 701600 -211.78999 -211.78999 -1.6483309 -3.1388138 0.34755264 -2.1537315 -211.78999 0 701700 -211.79 -211.79 -0.57191032 -0.17294544 -0.22238654 -1.320399 -211.79 0 701800 -211.79 -211.79 0.070945926 0.34023213 0.085622589 -0.21301694 -211.79 0 701900 -211.79 -211.79 0.13591122 0.10115186 0.25880693 0.047774855 -211.79 0 702000 -211.79 -211.79 0.065945747 0.0086274147 0.27095207 -0.081742243 -211.79 0 702100 -211.79 -211.79 -0.0065198703 0.020920068 -0.00070054255 -0.039779136 -211.79 0 702200 -211.79 -211.79 0.00026285623 0.00017230274 -0.00040937334 0.0010256393 -211.79 0 702300 -211.79 -211.79 2.8828491e-08 -2.665188e-05 8.5132474e-05 -5.8394109e-05 -211.79 0 702319 -211.79 -211.79 -5.3913406e-08 -8.6152518e-08 -2.884266e-08 -4.674504e-08 -211.79 0 Loop time of 22.4618 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 = -211.789953967 -211.79000355 -211.79000355 Force two-norm initial, final = 0.0779593 3.09213e-08 Force max component initial, final = 0.0702976 7.04108e-09 Final line search alpha, max atom move = 1 7.04108e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 94.27 Neigh | 0.069579 | 0.069579 | 0.069579 | 0.0 | 0.31 Comm | 0.27005 | 0.27005 | 0.27005 | 0.0 | 1.20 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.018084 | 0.018084 | 0.018084 | 0.0 | 0.08 Other | | 0.93 | | | 4.14 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: 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 = 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 : 702319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702319 -211.81231 -211.81231 -8.6747071 26.378437 -0.070385024 -52.332173 -211.81231 0 702400 -211.81254 -211.81254 -0.088389898 -0.12917979 0.49178522 -0.62777512 -211.81254 0 702500 -211.81254 -211.81254 0.065704622 0.52601097 -0.24715825 -0.08173886 -211.81254 0 702600 -211.81255 -211.81255 0.31476874 -0.010606115 0.70484476 0.25006757 -211.81255 0 702700 -211.81255 -211.81255 -0.022474789 -0.014703254 -0.056489651 0.0037685392 -211.81255 0 702800 -211.81255 -211.81255 0.0010593196 0.00098496034 -0.0014793089 0.0036723072 -211.81255 0 702900 -211.81255 -211.81255 -0.0007093401 -0.0004620363 0.00096653574 -0.0026325197 -211.81255 0 703000 -211.81255 -211.81255 1.4461372e-05 1.4179275e-05 2.2328238e-05 6.8766019e-06 -211.81255 0 703025 -211.81255 -211.81255 -5.9243479e-08 -3.4393532e-06 2.5126602e-06 7.4896256e-07 -211.81255 0 Loop time of 22.0128 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.812308148 -211.812546042 -211.812546042 Force two-norm initial, final = 0.187484 8.19453e-08 Force max component initial, final = 0.164236 1.89742e-08 Final line search alpha, max atom move = 0.5 9.48709e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.311 | 20.311 | 20.311 | 0.0 | 92.27 Neigh | 0.25472 | 0.25472 | 0.25472 | 0.0 | 1.16 Comm | 0.35997 | 0.35997 | 0.35997 | 0.0 | 1.64 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.09 Modify | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 0.01 Other | | 1.064 | | | 4.84 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: 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 = 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 : 703025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703025 -211.84656 -211.84656 -14.356706 40.523272 0.29907313 -83.892464 -211.84656 0 703100 -211.8471 -211.8471 0.10417371 0.87667809 -0.82462127 0.26046432 -211.8471 0 703200 -211.84711 -211.84711 -0.16378729 0.018565091 0.16767748 -0.67760443 -211.84711 0 703300 -211.84711 -211.84711 -0.30210894 -0.54160019 0.23056507 -0.5952917 -211.84711 0 703400 -211.84711 -211.84711 -0.34523011 0.048678606 -0.10341242 -0.98095653 -211.84711 0 703500 -211.84711 -211.84711 0.073489616 0.040069469 0.081932375 0.098467003 -211.84711 0 703600 -211.84711 -211.84711 -0.0043677082 0.02103912 -0.0037862643 -0.030355981 -211.84711 0 703700 -211.84711 -211.84711 -0.0080337414 -0.016015889 -0.0088600641 0.00077472937 -211.84711 0 703800 -211.84711 -211.84711 -0.0014114999 0.008264372 0.0058116363 -0.018310508 -211.84711 0 703900 -211.84711 -211.84711 -0.00010460314 -2.3639162e-05 -0.00019512283 -9.5047435e-05 -211.84711 0 704000 -211.84711 -211.84711 -3.9630118e-06 -1.6780866e-05 -1.7758316e-05 2.2650146e-05 -211.84711 0 704100 -211.84711 -211.84711 -1.7317088e-09 7.7709068e-09 -1.5913988e-08 2.9479545e-09 -211.84711 0 704200 -211.84711 -211.84711 -1.0706946e-09 -6.256923e-10 -1.387605e-09 -1.1987865e-09 -211.84711 0 704224 -211.84711 -211.84711 -3.900326e-10 -5.3751729e-10 -1.6358096e-10 -4.6899954e-10 -211.84711 0 Loop time of 37.9154 on 1 procs for 1199 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 = -211.846562082 -211.847114492 -211.847114492 Force two-norm initial, final = 0.297545 3.98428e-12 Force max component initial, final = 0.263259 1.68635e-12 Final line search alpha, max atom move = 1 1.68635e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.587 | 35.587 | 35.587 | 0.0 | 93.86 Neigh | 0.4207 | 0.4207 | 0.4207 | 0.0 | 1.11 Comm | 0.5812 | 0.5812 | 0.5812 | 0.0 | 1.53 Output | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.06 Modify | 0.023461 | 0.023461 | 0.023461 | 0.0 | 0.06 Other | | 1.282 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 704224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704224 -211.89189 -211.89189 -19.964971 50.955032 1.8669102 -112.71685 -211.89189 0 704300 -211.89285 -211.89285 -0.12144998 2.0100805 -0.68355928 -1.6908712 -211.89285 0 704400 -211.89288 -211.89288 0.23059264 0.11074079 0.86805353 -0.28701638 -211.89288 0 704500 -211.89288 -211.89288 -0.033163136 -0.0056089586 -0.13116479 0.037284345 -211.89288 0 704600 -211.89288 -211.89288 -0.0024545767 -0.005820994 -0.016100878 0.014558142 -211.89288 0 704700 -211.89288 -211.89288 0.0033676465 -0.0085771752 -0.003449422 0.022129537 -211.89288 0 704800 -211.89288 -211.89288 0.00088661154 0.0038004941 0.011436995 -0.012577654 -211.89288 0 704900 -211.89288 -211.89288 0.00025190109 -0.00080774131 -4.3585895e-05 0.0016070305 -211.89288 0 705000 -211.89288 -211.89288 -8.6685482e-05 -0.00010558127 -0.00012095115 -3.3524019e-05 -211.89288 0 705072 -211.89288 -211.89288 -4.3833922e-08 1.1107503e-06 -1.009056e-06 -2.3319609e-07 -211.89288 0 Loop time of 27.2949 on 1 procs for 848 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.891894671 -211.892877377 -211.892877377 Force two-norm initial, final = 0.394944 7.61716e-09 Force max component initial, final = 0.353669 3.48403e-09 Final line search alpha, max atom move = 1 3.48403e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.905 | 24.905 | 24.905 | 0.0 | 91.24 Neigh | 0.63755 | 0.63755 | 0.63755 | 0.0 | 2.34 Comm | 0.49607 | 0.49607 | 0.49607 | 0.0 | 1.82 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.08 Other | | 1.234 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 705072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705072 -211.94704 -211.94704 -22.106607 63.252491 3.5785406 -133.15085 -211.94704 0 705100 -211.94833 -211.94833 -7.7312766 -11.288587 -5.1926762 -6.7125661 -211.94833 0 705200 -211.94846 -211.94846 -0.026240784 -0.87698097 -0.6465268 1.4447854 -211.94846 0 705300 -211.94847 -211.94847 -0.054122705 -0.076341862 0.02812924 -0.11415549 -211.94847 0 705400 -211.94848 -211.94848 -0.24609502 -0.23512295 -0.037096343 -0.46606577 -211.94848 0 705500 -211.94848 -211.94848 -0.00052606385 -0.0023575838 -0.0014266345 0.0022060268 -211.94848 0 705600 -211.94848 -211.94848 -6.4605305e-05 4.4156977e-05 -0.00025708908 1.9116191e-05 -211.94848 0 705700 -211.94848 -211.94848 -6.2676241e-07 -1.332942e-06 -1.4362724e-05 1.3815379e-05 -211.94848 0 705800 -211.94848 -211.94848 -4.5821481e-08 -4.5906333e-08 -5.351932e-08 -3.8038791e-08 -211.94848 0 705900 -211.94848 -211.94848 2.8521921e-08 2.0201103e-08 6.3644252e-08 1.7204071e-09 -211.94848 0 705970 -211.94848 -211.94848 3.4748833e-09 4.1698768e-09 1.9967378e-09 4.2580354e-09 -211.94848 0 Loop time of 28.2825 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.947038023 -211.948475175 -211.948475175 Force two-norm initial, final = 0.470806 2.2854e-11 Force max component initial, final = 0.417715 1.336e-11 Final line search alpha, max atom move = 1 1.336e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.979 | 25.979 | 25.979 | 0.0 | 91.86 Neigh | 0.63488 | 0.63488 | 0.63488 | 0.0 | 2.24 Comm | 0.60153 | 0.60153 | 0.60153 | 0.0 | 2.13 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0026073 | 0.0026073 | 0.0026073 | 0.0 | 0.01 Other | | 1.064 | | | 3.76 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: 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 = 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 : 705970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705970 -212.0103 -212.0103 -25.381062 70.068564 6.5056207 -152.71737 -212.0103 0 706000 -212.01203 -212.01203 -1.5025699 2.5273636 -8.8711798 1.8361065 -212.01203 0 706100 -212.01217 -212.01217 0.66520965 0.72452847 0.810955 0.46014549 -212.01217 0 706200 -212.01217 -212.01217 -0.091431289 -0.10304956 -0.22922177 0.05797746 -212.01217 0 706300 -212.01218 -212.01218 -0.29454281 -0.34854401 -0.24836346 -0.28672096 -212.01218 0 706400 -212.01218 -212.01218 0.0034472148 0.0054440611 0.014988195 -0.010090612 -212.01218 0 706500 -212.01218 -212.01218 0.0051003832 0.0075249012 0.0004957268 0.0072805217 -212.01218 0 706600 -212.01218 -212.01218 1.9987205e-05 -4.9131706e-07 -2.6311061e-05 8.6763992e-05 -212.01218 0 706700 -212.01218 -212.01218 -1.2612826e-05 -5.3620542e-05 -5.6159425e-05 7.194149e-05 -212.01218 0 706770 -212.01218 -212.01218 -6.4915739e-09 -2.1585589e-08 -3.8418925e-08 4.0529792e-08 -212.01218 0 Loop time of 25.024 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 = -212.010295967 -212.012175663 -212.012175663 Force two-norm initial, final = 0.536734 2.1166e-10 Force max component initial, final = 0.479007 1.27146e-10 Final line search alpha, max atom move = 1 1.27146e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.801 | 22.801 | 22.801 | 0.0 | 91.12 Neigh | 0.77828 | 0.77828 | 0.77828 | 0.0 | 3.11 Comm | 0.50177 | 0.50177 | 0.50177 | 0.0 | 2.01 Output | 0.020696 | 0.020696 | 0.020696 | 0.0 | 0.08 Modify | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.07 Other | | 0.9034 | | | 3.61 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: 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 = 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 : 706770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706770 -212.07944 -212.07944 -27.629343 72.563977 9.0107473 -164.46275 -212.07944 0 706800 -212.08142 -212.08142 0.0035111866 -0.36156613 -6.5161338 6.8882335 -212.08142 0 706900 -212.08165 -212.08165 2.1837967 0.027098296 4.095515 2.4287767 -212.08165 0 707000 -212.08167 -212.08167 0.41907065 0.67141665 -0.12174702 0.70754232 -212.08167 0 707100 -212.08167 -212.08167 -0.088302039 -0.24872279 0.23214333 -0.24832666 -212.08167 0 707200 -212.08167 -212.08167 -0.067110495 -0.1735715 -0.037581047 0.0098210627 -212.08167 0 707300 -212.08167 -212.08167 0.02133609 -0.0050020948 0.031672353 0.037338012 -212.08167 0 707400 -212.08167 -212.08167 -0.01969969 0.010750752 -0.055651198 -0.014198624 -212.08167 0 707500 -212.08167 -212.08167 -0.0059056392 -0.00059929289 0.0033447776 -0.020462402 -212.08167 0 707600 -212.08167 -212.08167 -0.0057560575 -0.0182248 0.0041256441 -0.0031690171 -212.08167 0 707700 -212.08167 -212.08167 -0.011324949 -0.0022042195 -0.0048743774 -0.02689625 -212.08167 0 707800 -212.08167 -212.08167 -0.00061182111 -0.0013867431 -0.0006114917 0.0001627715 -212.08167 0 707900 -212.08167 -212.08167 -1.3994504e-08 -4.7005936e-06 -4.6285135e-06 9.2871236e-06 -212.08167 0 707902 -212.08167 -212.08167 4.9902288e-08 2.7975034e-06 2.596938e-06 -5.2447345e-06 -212.08167 0 Loop time of 35.7298 on 1 procs for 1132 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 = -212.079438508 -212.081669446 -212.081669446 Force two-norm initial, final = 0.574645 3.38505e-08 Force max component initial, final = 0.515739 1.64503e-08 Final line search alpha, max atom move = 0.5 8.22517e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.42 | 32.42 | 32.42 | 0.0 | 90.74 Neigh | 1.1466 | 1.1466 | 1.1466 | 0.0 | 3.21 Comm | 0.53396 | 0.53396 | 0.53396 | 0.0 | 1.49 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0030756 | 0.0030756 | 0.0030756 | 0.0 | 0.01 Other | | 1.625 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 141 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 : 707902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707902 -212.15142 -212.15142 -30.786252 69.430106 9.9684754 -171.75734 -212.15142 0 708000 -212.15382 -212.15382 0.54361905 -0.083561462 1.9962655 -0.28184687 -212.15382 0 708100 -212.15387 -212.15387 -0.043267537 -0.28623093 -0.014576319 0.17100464 -212.15387 0 708200 -212.15387 -212.15387 0.077986892 0.12250077 -0.016187248 0.12764715 -212.15387 0 708300 -212.15387 -212.15387 -0.11882633 -0.18710437 0.048397466 -0.2177721 -212.15387 0 708400 -212.15387 -212.15387 -0.021388806 0.1005995 -0.088164806 -0.076601111 -212.15387 0 708500 -212.15387 -212.15387 -0.0029755279 -0.0087377606 -0.0022723688 0.0020835458 -212.15387 0 708600 -212.15387 -212.15387 -0.0066615952 -0.004308 -0.0028919494 -0.012784836 -212.15387 0 708688 -212.15387 -212.15387 -5.3056735e-07 9.0931398e-07 -1.1409872e-06 -1.3600288e-06 -212.15387 0 Loop time of 24.8942 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.151422824 -212.153868327 -212.153868327 Force two-norm initial, final = 0.592347 7.74031e-08 Force max component initial, final = 0.538497 1.68157e-08 Final line search alpha, max atom move = 0.5 8.40787e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.329 | 22.329 | 22.329 | 0.0 | 89.70 Neigh | 1.0484 | 1.0484 | 1.0484 | 0.0 | 4.21 Comm | 0.48272 | 0.48272 | 0.48272 | 0.0 | 1.94 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.01 Other | | 1.032 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 708688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708688 -212.22273 -212.22273 -31.256475 61.90249 12.375045 -168.04696 -212.22273 0 708700 -212.22459 -212.22459 -13.724804 -8.8003964 -3.1023899 -29.271626 -212.22459 0 708800 -212.22513 -212.22513 -0.82385114 -1.7799899 -1.5957619 0.90419833 -212.22513 0 708900 -212.22514 -212.22514 0.12067027 0.29138803 -0.090382495 0.16100528 -212.22514 0 709000 -212.22514 -212.22514 -0.2285246 -0.26977416 -0.21436914 -0.2014305 -212.22514 0 709100 -212.22514 -212.22514 -0.032462065 -0.027674662 -0.043250159 -0.026461372 -212.22514 0 709200 -212.22514 -212.22514 -0.013276035 -0.011493368 -0.018351402 -0.0099833358 -212.22514 0 709255 -212.22514 -212.22514 0.015343898 0.014703527 0.016002591 0.015325576 -212.22514 0 Loop time of 18.0904 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.222733783 -212.225139947 -212.225139947 Force two-norm initial, final = 0.573399 8.87885e-05 Force max component initial, final = 0.526742 5.0151e-05 Final line search alpha, max atom move = 1 5.0151e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.526 | 16.526 | 16.526 | 0.0 | 91.35 Neigh | 0.61237 | 0.61237 | 0.61237 | 0.0 | 3.39 Comm | 0.26911 | 0.26911 | 0.26911 | 0.0 | 1.49 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.01 Other | | 0.681 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 709255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709255 -212.28939 -212.28939 -27.829814 50.282929 18.801522 -152.57389 -212.28939 0 709300 -212.29126 -212.29126 -3.7061834 -19.346809 8.7117298 -0.4834707 -212.29126 0 709400 -212.29145 -212.29145 -0.20810472 -1.0237364 2.9420194 -2.5425972 -212.29145 0 709500 -212.29147 -212.29147 -0.074766462 -0.17280012 0.68544939 -0.73694865 -212.29147 0 709600 -212.29147 -212.29147 -0.0678798 -0.021690087 -0.044451313 -0.137498 -212.29147 0 709700 -212.29147 -212.29147 -0.00643792 -0.0097565841 -0.0077629598 -0.0017942161 -212.29147 0 709800 -212.29147 -212.29147 0.0032327392 0.0026753019 0.00037542345 0.0066474923 -212.29147 0 709900 -212.29147 -212.29147 0.01912548 0.0068418158 0.027480217 0.023054408 -212.29147 0 710000 -212.29147 -212.29147 -0.0016993874 -0.0033860639 -0.0047256019 0.0030135035 -212.29147 0 710100 -212.29147 -212.29147 -3.7183402e-07 6.2571018e-06 7.959479e-06 -1.5332083e-05 -212.29147 0 710200 -212.29147 -212.29147 1.0031047e-08 -2.4150386e-08 -6.7534995e-08 1.2177852e-07 -212.29147 0 710271 -212.29147 -212.29147 2.6227526e-10 1.2129336e-09 -6.1284565e-10 1.867378e-10 -212.29147 0 Loop time of 31.9702 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.289386127 -212.291473107 -212.291473107 Force two-norm initial, final = 0.517125 4.78169e-12 Force max component initial, final = 0.47813 3.79935e-12 Final line search alpha, max atom move = 1 3.79935e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.05 | 29.05 | 29.05 | 0.0 | 90.87 Neigh | 1.1983 | 1.1983 | 1.1983 | 0.0 | 3.75 Comm | 0.47716 | 0.47716 | 0.47716 | 0.0 | 1.49 Output | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.05 Modify | 0.0025709 | 0.0025709 | 0.0025709 | 0.0 | 0.01 Other | | 1.226 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 710271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710271 -212.34713 -212.34713 -24.759679 31.601537 24.519051 -130.39962 -212.34713 0 710300 -212.34846 -212.34846 6.3154479 3.0584433 8.7005429 7.1873577 -212.34846 0 710400 -212.34867 -212.34867 0.69566643 -1.0176196 1.3777393 1.7268796 -212.34867 0 710500 -212.34869 -212.34869 0.012024386 0.015981316 0.060979249 -0.040887408 -212.34869 0 710600 -212.34869 -212.34869 -0.016552094 -0.069752904 -0.16624404 0.18634066 -212.34869 0 710700 -212.34869 -212.34869 0.0041467562 0.0040119068 0.0020041266 0.0064242353 -212.34869 0 710800 -212.34869 -212.34869 1.6633375e-05 1.9145016e-05 1.43865e-05 1.6368608e-05 -212.34869 0 710824 -212.34869 -212.34869 4.2425866e-05 0.00014208754 -3.6190075e-05 2.1380132e-05 -212.34869 0 Loop time of 17.7168 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.34713046 -212.348694221 -212.348694221 Force two-norm initial, final = 0.436386 4.66027e-07 Force max component initial, final = 0.408557 4.4502e-07 Final line search alpha, max atom move = 1 4.4502e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.715 | 15.715 | 15.715 | 0.0 | 88.70 Neigh | 0.99178 | 0.99178 | 0.99178 | 0.0 | 5.60 Comm | 0.27301 | 0.27301 | 0.27301 | 0.0 | 1.54 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.12 Other | | 0.715 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 710824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710824 -212.39195 -212.39195 -16.190333 15.191552 33.700065 -97.462615 -212.39195 0 710900 -212.39282 -212.39282 -0.33231802 1.6931361 -0.17481626 -2.5152739 -212.39282 0 711000 -212.39287 -212.39287 -0.57130131 -1.5437684 0.93811553 -1.108251 -212.39287 0 711100 -212.39288 -212.39288 0.63986129 1.2677471 -0.052013925 0.70385072 -212.39288 0 711200 -212.39288 -212.39288 -0.28255928 -0.4565339 -0.99641419 0.60527025 -212.39288 0 711300 -212.39288 -212.39288 -0.048686166 -0.0030111165 -0.019540891 -0.12350649 -212.39288 0 711400 -212.39288 -212.39288 0.064344334 0.13266463 0.072502622 -0.012134248 -212.39288 0 711500 -212.39288 -212.39288 0.0018329677 0.0085320724 -0.0069339006 0.0039007314 -212.39288 0 711600 -212.39288 -212.39288 -0.016005749 -0.022038556 -0.017561084 -0.0084176076 -212.39288 0 711700 -212.39288 -212.39288 1.7319088e-06 5.2204219e-06 4.9343017e-06 -4.958997e-06 -212.39288 0 711793 -212.39288 -212.39288 -1.4585476e-08 2.5659708e-05 7.2416937e-06 -3.2945158e-05 -212.39288 0 Loop time of 30.5458 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39195485 -212.392883687 -212.392883687 Force two-norm initial, final = 0.333624 1.32919e-07 Force max component initial, final = 0.305306 1.0322e-07 Final line search alpha, max atom move = 1 1.0322e-07 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.866 | 27.866 | 27.866 | 0.0 | 91.23 Neigh | 0.96083 | 0.96083 | 0.96083 | 0.0 | 3.15 Comm | 0.52634 | 0.52634 | 0.52634 | 0.0 | 1.72 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0024643 | 0.0024643 | 0.0024643 | 0.0 | 0.01 Other | | 1.19 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 711793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711793 -212.42087 -212.42087 -12.738069 -10.594319 38.815638 -66.435527 -212.42087 0 711800 -212.42112 -212.42112 1.2057129 5.4086268 -2.2542468 0.46275875 -212.42112 0 711900 -212.42126 -212.42126 -1.5522414 -5.3072286 1.1769922 -0.52648769 -212.42126 0 712000 -212.42127 -212.42127 0.82998237 1.888669 0.83371234 -0.23243422 -212.42127 0 712100 -212.42127 -212.42127 -0.31786699 -0.13377208 -0.2547599 -0.56506899 -212.42127 0 712200 -212.42127 -212.42127 0.15596212 0.18435418 0.21350241 0.070029774 -212.42127 0 712273 -212.42127 -212.42127 0.00077726214 0.0027205535 -0.0003251842 -6.3582858e-05 -212.42127 0 Loop time of 15.267 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420865542 -212.421274376 -212.421274376 Force two-norm initial, final = 0.247335 2.01263e-05 Force max component initial, final = 0.208089 8.52086e-06 Final line search alpha, max atom move = 1 8.52086e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.068 | 14.068 | 14.068 | 0.0 | 92.15 Neigh | 0.44219 | 0.44219 | 0.44219 | 0.0 | 2.90 Comm | 0.19542 | 0.19542 | 0.19542 | 0.0 | 1.28 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.01 Other | | 0.56 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 712273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712273 -212.43251 -212.43251 -2.0533495 -31.424456 45.374467 -20.11006 -212.43251 0 712300 -212.43259 -212.43259 0.0099231267 1.3759994 0.49820756 -1.8444376 -212.43259 0 712400 -212.43259 -212.43259 0.56390499 0.78364963 0.40317011 0.50489523 -212.43259 0 712500 -212.43259 -212.43259 -0.21738313 -0.20172373 -0.35687822 -0.093547424 -212.43259 0 712600 -212.43259 -212.43259 0.031811936 0.073979259 0.083796686 -0.062340135 -212.43259 0 712700 -212.43259 -212.43259 0.0077062577 0.075932219 0.042607344 -0.09542079 -212.43259 0 712800 -212.43259 -212.43259 0.0054670907 0.0042771451 0.010735339 0.0013887876 -212.43259 0 712807 -212.43259 -212.43259 -0.00091827571 -0.0042514473 0.002610634 -0.0011140139 -212.43259 0 Loop time of 16.4739 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 = -212.432511867 -212.432593145 -212.432593145 Force two-norm initial, final = 0.184929 3.06543e-05 Force max component initial, final = 0.14211 1.33169e-05 Final line search alpha, max atom move = 1 1.33169e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.219 | 15.219 | 15.219 | 0.0 | 92.38 Neigh | 0.23969 | 0.23969 | 0.23969 | 0.0 | 1.45 Comm | 0.34445 | 0.34445 | 0.34445 | 0.0 | 2.09 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.6693 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 712807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712807 -212.42757 -212.42757 0.95746208 -56.321015 49.579415 9.613986 -212.42757 0 712900 -212.42763 -212.42763 0.31955885 -0.30749945 0.15382665 1.1123494 -212.42763 0 713000 -212.42763 -212.42763 0.098793487 0.02973726 0.054361067 0.21228213 -212.42763 0 713100 -212.42763 -212.42763 0.0010790485 0.10712971 0.13841564 -0.24230821 -212.42763 0 713200 -212.42763 -212.42763 -0.04616583 -0.071903984 -0.088141385 0.02154788 -212.42763 0 713300 -212.42763 -212.42763 0.0054665974 -0.00056060008 -0.0058172593 0.022777651 -212.42763 0 713400 -212.42763 -212.42763 -0.0211348 -0.032522971 -0.014542057 -0.016339372 -212.42763 0 713500 -212.42763 -212.42763 0.0074540953 0.01239347 0.0021638481 0.0078049679 -212.42763 0 713600 -212.42763 -212.42763 0.0017855555 0.00093176732 0.0013697688 0.0030551303 -212.42763 0 713700 -212.42763 -212.42763 1.0119418e-06 -8.2028493e-06 1.2127679e-06 1.0025907e-05 -212.42763 0 713800 -212.42763 -212.42763 -1.1702952e-08 -8.4178241e-10 -1.2109955e-08 -2.2157118e-08 -212.42763 0 713900 -212.42763 -212.42763 3.1211882e-09 4.3152701e-09 7.2888933e-10 4.319405e-09 -212.42763 0 713902 -212.42763 -212.42763 1.78251e-10 3.9557856e-11 -4.282287e-11 5.3801803e-10 -212.42763 0 Loop time of 33.3079 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.427568157 -212.427628862 -212.427628862 Force two-norm initial, final = 0.237142 3.77873e-12 Force max component initial, final = 0.17639 1.68496e-12 Final line search alpha, max atom move = 1 1.68496e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.368 | 31.368 | 31.368 | 0.0 | 94.18 Neigh | 0.089019 | 0.089019 | 0.089019 | 0.0 | 0.27 Comm | 0.50357 | 0.50357 | 0.50357 | 0.0 | 1.51 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.07 Other | | 1.323 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713902 -212.40853 -212.40853 5.8089211 -72.419663 50.219355 39.627071 -212.40853 0 714000 -212.40875 -212.40875 0.49038544 -2.067347 2.2461025 1.2924008 -212.40875 0 714100 -212.40875 -212.40875 -0.02430629 0.022308262 -0.23049992 0.13527279 -212.40875 0 714200 -212.40875 -212.40875 0.075756313 -0.0032638178 0.06986331 0.16066945 -212.40875 0 714300 -212.40875 -212.40875 0.038910737 0.045850815 0.035309358 0.035572039 -212.40875 0 714400 -212.40875 -212.40875 0.01889521 0.040379504 0.0038461058 0.01246002 -212.40875 0 714408 -212.40875 -212.40875 -0.000127539 0.0040102529 -0.0057298975 0.0013370276 -212.40875 0 Loop time of 15.6229 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.408528626 -212.408754861 -212.408754861 Force two-norm initial, final = 0.304135 2.39611e-05 Force max component initial, final = 0.226813 1.79421e-05 Final line search alpha, max atom move = 1 1.79421e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.449 | 14.449 | 14.449 | 0.0 | 92.48 Neigh | 0.18685 | 0.18685 | 0.18685 | 0.0 | 1.20 Comm | 0.27748 | 0.27748 | 0.27748 | 0.0 | 1.78 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.017632 | 0.017632 | 0.017632 | 0.0 | 0.11 Other | | 0.6922 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 714408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714408 -212.37915 -212.37915 11.090052 -83.547382 52.57603 64.241509 -212.37915 0 714500 -212.37962 -212.37962 0.046599757 -0.097601383 0.15211718 0.085283473 -212.37962 0 714600 -212.37963 -212.37963 0.25863582 0.35667186 0.45548136 -0.036245762 -212.37963 0 714700 -212.37963 -212.37963 0.11742015 0.062766502 0.2808467 0.0086472365 -212.37963 0 714800 -212.37963 -212.37963 0.010897346 -0.0036582799 0.053491212 -0.017140895 -212.37963 0 714900 -212.37963 -212.37963 -0.042945255 -0.060251215 -0.057055129 -0.01152942 -212.37963 0 715000 -212.37963 -212.37963 -0.013009163 -0.038848274 -0.050814846 0.050635631 -212.37963 0 715100 -212.37963 -212.37963 -0.027951186 -0.02579899 -0.00639383 -0.051660738 -212.37963 0 715200 -212.37963 -212.37963 0.0038926361 0.018468057 0.0020635478 -0.0088536963 -212.37963 0 715300 -212.37963 -212.37963 0.00042944879 0.0013317703 -0.001381433 0.0013380091 -212.37963 0 715400 -212.37963 -212.37963 5.0111301e-06 4.4349284e-06 9.9958422e-06 6.0261957e-07 -212.37963 0 715500 -212.37963 -212.37963 1.5488499e-07 2.7852783e-05 -2.5218176e-05 -2.1699516e-06 -212.37963 0 715545 -212.37963 -212.37963 -1.8163481e-09 -9.4608711e-10 -9.8369982e-10 -3.5192572e-09 -212.37963 0 Loop time of 35.0164 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.379150677 -212.379627108 -212.379627108 Force two-norm initial, final = 0.371799 3.94524e-11 Force max component initial, final = 0.261676 1.10213e-11 Final line search alpha, max atom move = 1 1.10213e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.538 | 32.538 | 32.538 | 0.0 | 92.92 Neigh | 0.42566 | 0.42566 | 0.42566 | 0.0 | 1.22 Comm | 0.59343 | 0.59343 | 0.59343 | 0.0 | 1.69 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.0029531 | 0.0029531 | 0.0029531 | 0.0 | 0.01 Other | | 1.456 | | | 4.16 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: 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 : 715545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715545 -212.34376 -212.34376 13.386729 -88.154532 50.783394 77.531326 -212.34376 0 715600 -212.34439 -212.34439 2.0655642 4.0458573 -0.16196972 2.312805 -212.34439 0 715700 -212.34441 -212.34441 0.25195321 0.70975241 -0.73270232 0.77880953 -212.34441 0 715800 -212.34442 -212.34442 -0.63466829 -0.12340882 -1.4416718 -0.33892424 -212.34442 0 715900 -212.34442 -212.34442 -0.032841477 -0.15909117 0.093554025 -0.032987284 -212.34442 0 716000 -212.34442 -212.34442 0.0014290692 0.055178476 -0.038622593 -0.012268676 -212.34442 0 716100 -212.34442 -212.34442 -1.9178742e-05 0.0001045119 0.00020796558 -0.00037001371 -212.34442 0 716200 -212.34442 -212.34442 -6.8146729e-07 -2.8955192e-06 -3.965388e-06 4.8165054e-06 -212.34442 0 716300 -212.34442 -212.34442 -6.107927e-07 -6.1130928e-07 -5.767637e-07 -6.4430512e-07 -212.34442 0 716400 -212.34442 -212.34442 2.4854585e-09 2.197241e-09 -7.8666693e-10 6.0458014e-09 -212.34442 0 716500 -212.34442 -212.34442 3.2279235e-09 1.3792769e-10 2.4904323e-09 7.0554104e-09 -212.34442 0 716549 -212.34442 -212.34442 -1.2751536e-09 -1.1858328e-09 -3.0012933e-10 -2.3394987e-09 -212.34442 0 Loop time of 31.2643 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 = -212.343760516 -212.344420216 -212.344420216 Force two-norm initial, final = 0.404586 9.35028e-12 Force max component initial, final = 0.276128 7.32712e-12 Final line search alpha, max atom move = 1 7.32712e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.179 | 29.179 | 29.179 | 0.0 | 93.33 Neigh | 0.35738 | 0.35738 | 0.35738 | 0.0 | 1.14 Comm | 0.40318 | 0.40318 | 0.40318 | 0.0 | 1.29 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.0026188 | 0.0026188 | 0.0026188 | 0.0 | 0.01 Other | | 1.322 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 716549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716549 -212.30652 -212.30652 14.641463 -90.338658 46.739358 87.523689 -212.30652 0 716600 -212.30722 -212.30722 0.88256756 -0.093447672 4.178232 -1.4370816 -212.30722 0 716700 -212.30725 -212.30725 1.0331407 0.65938233 1.5270054 0.91303453 -212.30725 0 716800 -212.30725 -212.30725 0.012701209 0.01825991 0.036614343 -0.016770626 -212.30725 0 716900 -212.30725 -212.30725 -0.0015659191 -0.0030048797 -0.0022160061 0.00052312852 -212.30725 0 717000 -212.30725 -212.30725 -6.4832821e-05 -0.00049999265 -0.00058165461 0.0008871488 -212.30725 0 717100 -212.30725 -212.30725 -1.0205035e-06 -1.9181039e-06 -7.2471833e-07 -4.186884e-07 -212.30725 0 717200 -212.30725 -212.30725 1.1193739e-09 3.2989189e-09 -2.253784e-10 2.8458108e-10 -212.30725 0 717300 -212.30725 -212.30725 -1.7516194e-09 -1.1851993e-09 -6.1200391e-09 2.0503803e-09 -212.30725 0 717358 -212.30725 -212.30725 2.4175318e-10 2.4553179e-10 4.3651921e-10 4.3208537e-11 -212.30725 0 Loop time of 25.3221 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 = -212.306520184 -212.307247445 -212.307247445 Force two-norm initial, final = 0.424596 2.17604e-12 Force max component initial, final = 0.282998 1.3673e-12 Final line search alpha, max atom move = 1 1.3673e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.997 | 22.997 | 22.997 | 0.0 | 90.82 Neigh | 0.93327 | 0.93327 | 0.93327 | 0.0 | 3.69 Comm | 0.32651 | 0.32651 | 0.32651 | 0.0 | 1.29 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.07 Other | | 1.047 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 69 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 : 717358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717358 -212.271 -212.271 15.513314 -78.57123 39.482178 85.628994 -212.271 0 717400 -212.27162 -212.27162 -0.54890937 -0.41904354 -0.28558091 -0.94210366 -212.27162 0 717500 -212.27167 -212.27167 0.16703236 0.68058942 -1.2729368 1.0934444 -212.27167 0 717600 -212.27167 -212.27167 -0.49680375 -0.2943977 -0.53398347 -0.66203008 -212.27167 0 717700 -212.27167 -212.27167 -0.4291812 -0.52293191 -0.34560406 -0.41900762 -212.27167 0 717800 -212.27167 -212.27167 -0.23308185 -0.24889836 -0.20175206 -0.24859512 -212.27167 0 717900 -212.27167 -212.27167 -0.026921175 0.10470786 0.0092723216 -0.1947437 -212.27167 0 718000 -212.27167 -212.27167 0.024771731 0.098718005 0.0038997465 -0.02830256 -212.27167 0 718100 -212.27167 -212.27167 -0.00010559895 0.0010536404 -0.0025834347 0.0012129975 -212.27167 0 718200 -212.27167 -212.27167 -0.0013424188 -0.0012253963 -0.0014719292 -0.001329931 -212.27167 0 718300 -212.27167 -212.27167 -9.4759567e-07 1.6946883e-05 -8.0622176e-06 -1.1727453e-05 -212.27167 0 718348 -212.27167 -212.27167 -2.1687202e-06 -9.1890375e-07 -3.5324104e-06 -2.0548465e-06 -212.27167 0 Loop time of 30.5945 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.271001112 -212.271672941 -212.271672941 Force two-norm initial, final = 0.388814 1.31744e-08 Force max component initial, final = 0.268273 1.10662e-08 Final line search alpha, max atom move = 1 1.10662e-08 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.475 | 28.475 | 28.475 | 0.0 | 93.07 Neigh | 0.44396 | 0.44396 | 0.44396 | 0.0 | 1.45 Comm | 0.43169 | 0.43169 | 0.43169 | 0.0 | 1.41 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 0.01 Other | | 1.241 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 718348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718348 -212.24006 -212.24006 13.97155 -66.698286 34.533438 74.079497 -212.24006 0 718400 -212.24054 -212.24054 1.3713188 0.74918002 0.3699667 2.9948096 -212.24054 0 718500 -212.24056 -212.24056 -0.031003267 0.082412424 -0.11900379 -0.056418429 -212.24056 0 718600 -212.24056 -212.24056 0.019164952 -0.10843502 0.047833129 0.11809675 -212.24056 0 718700 -212.24056 -212.24056 0.010158834 0.001401537 0.0083876119 0.020687353 -212.24056 0 718800 -212.24056 -212.24056 -0.00033914839 0.00027581166 -0.00054078988 -0.00075246695 -212.24056 0 718865 -212.24056 -212.24056 -1.9522652e-05 3.0031143e-05 0.0002005097 -0.0002891088 -212.24056 0 Loop time of 16.1392 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.240061698 -212.240562022 -212.240562022 Force two-norm initial, final = 0.334351 1.22342e-06 Force max component initial, final = 0.232114 9.05777e-07 Final line search alpha, max atom move = 1 9.05777e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.818 | 14.818 | 14.818 | 0.0 | 91.82 Neigh | 0.42563 | 0.42563 | 0.42563 | 0.0 | 2.64 Comm | 0.24399 | 0.24399 | 0.24399 | 0.0 | 1.51 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.13 Other | | 0.6293 | | | 3.90 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: 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 = 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 : 718865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718865 -212.21592 -212.21592 9.8068768 -50.680951 24.639232 55.462349 -212.21592 0 718900 -212.21619 -212.21619 -4.7030977 -6.1901987 -1.8982838 -6.0208105 -212.21619 0 719000 -212.21621 -212.21621 0.045210949 -0.0065357976 0.16009178 -0.017923136 -212.21621 0 719100 -212.21621 -212.21621 -0.038428099 -0.021242139 0.095283659 -0.18932582 -212.21621 0 719200 -212.21621 -212.21621 0.0098079485 0.014114455 0.013898369 0.0014110211 -212.21621 0 719300 -212.21621 -212.21621 -0.0016986039 -0.00032067524 -0.00414076 -0.00063437659 -212.21621 0 719400 -212.21621 -212.21621 -0.0031500648 -0.008677983 -0.0017148177 0.00094260626 -212.21621 0 719500 -212.21621 -212.21621 -0.00033110095 0.00030775222 -0.0010261527 -0.00027490243 -212.21621 0 719600 -212.21621 -212.21621 -0.0020626474 -0.0021426165 -0.0021197395 -0.0019255862 -212.21621 0 719700 -212.21621 -212.21621 -7.433304e-08 2.3065054e-07 -6.2389532e-07 1.7024567e-07 -212.21621 0 719710 -212.21621 -212.21621 4.1833072e-09 4.0411433e-09 2.0148338e-09 6.4939444e-09 -212.21621 0 Loop time of 26.0217 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 = -212.215917507 -212.216212273 -212.216212273 Force two-norm initial, final = 0.250887 6.38155e-11 Force max component initial, final = 0.173798 2.0348e-11 Final line search alpha, max atom move = 1 2.0348e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.171 | 24.171 | 24.171 | 0.0 | 92.89 Neigh | 0.45432 | 0.45432 | 0.45432 | 0.0 | 1.75 Comm | 0.46728 | 0.46728 | 0.46728 | 0.0 | 1.80 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.01 Other | | 0.9264 | | | 3.56 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: 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 = 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 : 719710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719710 -212.20003 -212.20003 8.1158887 -30.428926 15.168681 39.607912 -212.20003 0 719800 -212.20017 -212.20017 0.06444754 -0.078528474 0.39921694 -0.12734585 -212.20017 0 719900 -212.20017 -212.20017 -0.18107053 -0.14284528 -0.095448682 -0.30491764 -212.20017 0 720000 -212.20017 -212.20017 -0.022146678 -0.02652443 -0.053121112 0.013205507 -212.20017 0 720100 -212.20017 -212.20017 0.0029748509 -0.0052158857 0.037409026 -0.023268588 -212.20017 0 720200 -212.20017 -212.20017 2.3982421e-05 0.00020892597 -0.00037996411 0.00024298541 -212.20017 0 720300 -212.20017 -212.20017 8.6557174e-06 1.4635235e-05 6.4309617e-06 4.9009555e-06 -212.20017 0 720400 -212.20017 -212.20017 2.1200046e-07 -5.8364247e-07 3.5304407e-07 8.6659979e-07 -212.20017 0 720500 -212.20017 -212.20017 1.0229236e-08 -1.3404572e-08 -6.2693746e-08 1.0678602e-07 -212.20017 0 720554 -212.20017 -212.20017 -1.0778464e-08 -2.2145309e-08 9.310721e-09 -1.9500804e-08 -212.20017 0 Loop time of 25.9337 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 = -212.200034664 -212.200169782 -212.200169782 Force two-norm initial, final = 0.165701 9.70959e-11 Force max component initial, final = 0.124125 6.94112e-11 Final line search alpha, max atom move = 1 6.94112e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.998 | 23.998 | 23.998 | 0.0 | 92.54 Neigh | 0.4051 | 0.4051 | 0.4051 | 0.0 | 1.56 Comm | 0.46675 | 0.46675 | 0.46675 | 0.0 | 1.80 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.01 Other | | 1.061 | | | 4.09 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: 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 = 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 : 720554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720554 -212.19339 -212.19339 4.4347869 -10.277418 6.260668 17.321111 -212.19339 0 720600 -212.19341 -212.19341 -0.054960637 0.37624789 -0.86885291 0.3277231 -212.19341 0 720700 -212.19342 -212.19342 -0.15664252 0.006270993 -0.17661639 -0.29958215 -212.19342 0 720800 -212.19342 -212.19342 0.035160717 0.25358762 -0.15896753 0.01086206 -212.19342 0 720900 -212.19342 -212.19342 0.013708415 0.12760635 -0.067672245 -0.018808863 -212.19342 0 721000 -212.19342 -212.19342 0.012652478 0.027165975 -0.003755922 0.014547382 -212.19342 0 721100 -212.19342 -212.19342 1.548324e-05 -4.9127609e-06 5.6710833e-05 -5.3483522e-06 -212.19342 0 721200 -212.19342 -212.19342 6.7276771e-07 1.1810205e-07 1.197049e-06 7.0315207e-07 -212.19342 0 721248 -212.19342 -212.19342 7.9020905e-07 9.8904945e-07 1.3313283e-06 5.0249374e-08 -212.19342 0 Loop time of 21.1774 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.193387713 -212.193415882 -212.193415882 Force two-norm initial, final = 0.0671891 5.3106e-09 Force max component initial, final = 0.0542846 4.17243e-09 Final line search alpha, max atom move = 1 4.17243e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 93.83 Neigh | 0.091599 | 0.091599 | 0.091599 | 0.0 | 0.43 Comm | 0.35159 | 0.35159 | 0.35159 | 0.0 | 1.66 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.01 Other | | 0.8604 | | | 4.06 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721248 -212.19633 -212.19633 -1.72506 4.1553426 -2.7181789 -6.6123436 -212.19633 0 721300 -212.19634 -212.19634 0.12889162 0.20694789 0.15123734 0.028489625 -212.19634 0 721400 -212.19634 -212.19634 -0.043804712 -0.038668323 -0.036140419 -0.056605393 -212.19634 0 721500 -212.19634 -212.19634 -0.0018798528 0.004485476 0.032391051 -0.042516085 -212.19634 0 721600 -212.19634 -212.19634 0.0035951528 0.0019669658 0.0019394685 0.0068790241 -212.19634 0 721700 -212.19634 -212.19634 -1.3964175e-05 -4.088409e-05 -9.0574749e-06 8.0490389e-06 -212.19634 0 721800 -212.19634 -212.19634 -4.606464e-06 -6.3339853e-05 4.7018844e-05 2.5016169e-06 -212.19634 0 721855 -212.19634 -212.19634 8.5883981e-08 -1.6277199e-07 3.1720444e-07 1.032195e-07 -212.19634 0 Loop time of 18.4449 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.196331464 -212.196338738 -212.196338738 Force two-norm initial, final = 0.0266548 1.61472e-09 Force max component initial, final = 0.0207238 9.9415e-10 Final line search alpha, max atom move = 1 9.9415e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.511 | 17.511 | 17.511 | 0.0 | 94.93 Neigh | 0.0089357 | 0.0089357 | 0.0089357 | 0.0 | 0.05 Comm | 0.26262 | 0.26262 | 0.26262 | 0.0 | 1.42 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.6608 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721855 -212.20872 -212.20872 -7.0153962 20.722973 -11.937368 -29.831793 -212.20872 0 721900 -212.20879 -212.20879 2.1188427 0.23127705 1.0303174 5.0949337 -212.20879 0 722000 -212.20879 -212.20879 0.24562123 0.87681675 -0.12236203 -0.017591018 -212.20879 0 722100 -212.20879 -212.20879 0.2056102 0.10652489 0.14131071 0.36899499 -212.20879 0 722200 -212.2088 -212.2088 -0.053279996 -0.087797572 -0.033556142 -0.038486274 -212.2088 0 722300 -212.2088 -212.2088 0.029008072 0.052397117 0.0053793605 0.02924774 -212.2088 0 722400 -212.2088 -212.2088 -0.00015615252 0.0026261486 -0.0030143982 -8.0208022e-05 -212.2088 0 722500 -212.2088 -212.2088 -4.3600342e-06 1.5503364e-05 -2.8165955e-05 -4.1751127e-07 -212.2088 0 722595 -212.2088 -212.2088 -8.6843772e-09 -1.1579396e-08 1.4276368e-08 -2.8750103e-08 -212.2088 0 Loop time of 22.6408 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.208716189 -212.208795169 -212.208795169 Force two-norm initial, final = 0.121497 8.46014e-09 Force max component initial, final = 0.0934949 1.86146e-09 Final line search alpha, max atom move = 0.5 9.30732e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.085 | 21.085 | 21.085 | 0.0 | 93.13 Neigh | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.71 Comm | 0.33968 | 0.33968 | 0.33968 | 0.0 | 1.50 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.042466 | 0.042466 | 0.042466 | 0.0 | 0.19 Other | | 1.012 | | | 4.47 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: 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 = 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 : 722595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722595 -212.22989 -212.22989 -9.6629914 40.236364 -21.12237 -48.102968 -212.22989 0 722600 -212.23002 -212.23002 -18.044731 -7.3718729 -34.517229 -12.24509 -212.23002 0 722700 -212.2301 -212.2301 -0.55790602 -1.3180148 0.50891798 -0.86462123 -212.2301 0 722800 -212.2301 -212.2301 0.091702982 -0.11572238 0.36378041 0.027050912 -212.2301 0 722900 -212.23011 -212.23011 0.26853695 0.86575276 -0.29629924 0.23615732 -212.23011 0 723000 -212.23011 -212.23011 -0.067474312 0.093702363 -0.42825811 0.13213282 -212.23011 0 723100 -212.23011 -212.23011 -0.0011105715 -0.0021721984 -0.0010119718 -0.00014754449 -212.23011 0 723182 -212.23011 -212.23011 0.0002277398 -2.432988e-05 -0.00031739602 0.0010249453 -212.23011 0 Loop time of 18.0922 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 = -212.229885108 -212.230106603 -212.230106603 Force two-norm initial, final = 0.21006 3.42339e-06 Force max component initial, final = 0.150751 3.21229e-06 Final line search alpha, max atom move = 1 3.21229e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.001 | 17.001 | 17.001 | 0.0 | 93.97 Neigh | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.77 Comm | 0.20247 | 0.20247 | 0.20247 | 0.0 | 1.12 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.01 Other | | 0.7476 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723182 -212.25851 -212.25851 -13.602086 57.254987 -29.500259 -68.560986 -212.25851 0 723200 -212.25884 -212.25884 -1.5324702 -0.38654596 -0.16504303 -4.0458216 -212.25884 0 723300 -212.25892 -212.25892 0.93884497 1.7972845 1.1538414 -0.13459098 -212.25892 0 723400 -212.25892 -212.25892 -0.11511151 0.04650945 -0.038828041 -0.35301594 -212.25892 0 723500 -212.25892 -212.25892 -0.13263686 -0.19679383 0.081135593 -0.28225234 -212.25892 0 723600 -212.25892 -212.25892 -0.00033981167 -0.0010758632 0.0033149237 -0.0032584956 -212.25892 0 723700 -212.25892 -212.25892 0.00016422444 7.3480243e-05 0.00022255149 0.00019664159 -212.25892 0 723800 -212.25892 -212.25892 0.00011464235 0.00028000663 0.00015114318 -8.7222761e-05 -212.25892 0 723888 -212.25892 -212.25892 5.4108456e-10 5.9218339e-09 -3.1040879e-09 -1.1944923e-09 -212.25892 0 Loop time of 22.0636 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 = -212.258507124 -212.258921224 -212.258921224 Force two-norm initial, final = 0.298182 3.92517e-09 Force max component initial, final = 0.214849 7.81973e-10 Final line search alpha, max atom move = 0.5 3.90987e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.344 | 20.344 | 20.344 | 0.0 | 92.21 Neigh | 0.47126 | 0.47126 | 0.47126 | 0.0 | 2.14 Comm | 0.31771 | 0.31771 | 0.31771 | 0.0 | 1.44 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.01 Other | | 0.9281 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 723888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723888 -212.29261 -212.29261 -15.433851 71.208918 -35.897498 -81.612973 -212.29261 0 723900 -212.29307 -212.29307 -2.519206 -2.378761 -5.3266434 0.14778644 -212.29307 0 724000 -212.29321 -212.29321 -1.1235232 -2.191346 -0.35518876 -0.82403473 -212.29321 0 724100 -212.29321 -212.29321 0.55762361 0.37728561 0.90010614 0.39547908 -212.29321 0 724200 -212.29321 -212.29321 0.0041508749 0.0026437136 -0.0022310917 0.012040003 -212.29321 0 724300 -212.29321 -212.29321 -1.3073338e-05 -2.4165031e-05 -0.0001136216 9.8566617e-05 -212.29321 0 724400 -212.29321 -212.29321 -3.9829009e-06 -4.2187745e-06 -3.0584284e-06 -4.6714997e-06 -212.29321 0 724427 -212.29321 -212.29321 5.9690581e-05 5.8181488e-05 7.7381803e-05 4.3508451e-05 -212.29321 0 Loop time of 17.0385 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.29261437 -212.293209104 -212.293209104 Force two-norm initial, final = 0.361499 3.32954e-07 Force max component initial, final = 0.255726 2.42481e-07 Final line search alpha, max atom move = 1 2.42481e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 92.88 Neigh | 0.35738 | 0.35738 | 0.35738 | 0.0 | 2.10 Comm | 0.27341 | 0.27341 | 0.27341 | 0.0 | 1.60 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 0.5811 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 724427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724427 -212.32962 -212.32962 -16.132841 78.332607 -42.777143 -83.953988 -212.32962 0 724500 -212.3303 -212.3303 -0.098476722 0.8747109 -1.0361654 -0.13397568 -212.3303 0 724600 -212.33031 -212.33031 0.16771785 0.27593852 -0.29132945 0.51854447 -212.33031 0 724700 -212.33031 -212.33031 0.018342481 0.029593374 -0.053707162 0.079141229 -212.33031 0 724800 -212.33031 -212.33031 0.0077003446 0.007060603 0.0077718329 0.0082685978 -212.33031 0 724900 -212.33031 -212.33031 -5.6397752e-05 -0.00029033667 0.00022684056 -0.00010569715 -212.33031 0 724963 -212.33031 -212.33031 -2.6372118e-07 7.1727283e-06 5.1159988e-06 -1.3079891e-05 -212.33031 0 Loop time of 16.7582 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 = -212.329615253 -212.330311353 -212.330311353 Force two-norm initial, final = 0.38818 4.94919e-08 Force max component initial, final = 0.263032 4.09852e-08 Final line search alpha, max atom move = 1 4.09852e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.3 | 15.3 | 15.3 | 0.0 | 91.30 Neigh | 0.3694 | 0.3694 | 0.3694 | 0.0 | 2.20 Comm | 0.16868 | 0.16868 | 0.16868 | 0.0 | 1.01 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.9182 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 724963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724963 -212.36619 -212.36619 -15.028602 85.417164 -47.479477 -83.023495 -212.36619 0 725000 -212.36683 -212.36683 0.33401276 1.8202656 -0.78688773 -0.031339594 -212.36683 0 725100 -212.36687 -212.36687 0.52532235 -0.63981016 0.92359186 1.2921854 -212.36687 0 725200 -212.36687 -212.36687 0.13963997 0.39639524 0.073796699 -0.051272017 -212.36687 0 725300 -212.36687 -212.36687 0.18741104 0.53441815 0.10437269 -0.076557735 -212.36687 0 725400 -212.36687 -212.36687 0.0093338167 0.02743508 0.0072681977 -0.0067018279 -212.36687 0 725500 -212.36687 -212.36687 0.010681568 0.013564145 0.0075033788 0.010977179 -212.36687 0 725600 -212.36687 -212.36687 0.00017394605 9.9253946e-05 -0.00057786716 0.0010004514 -212.36687 0 725700 -212.36687 -212.36687 4.0091942e-06 -0.0002359944 0.00023909504 8.9269385e-06 -212.36687 0 725800 -212.36687 -212.36687 -1.2688073e-07 -9.3087453e-07 5.7390137e-07 -2.3669025e-08 -212.36687 0 725900 -212.36687 -212.36687 -3.3493612e-08 -1.0111813e-08 -6.6459117e-09 -8.372311e-08 -212.36687 0 725998 -212.36687 -212.36687 1.1578156e-09 -4.1928907e-08 -1.5287168e-08 6.0689522e-08 -212.36687 0 Loop time of 31.8648 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 = -212.366188868 -212.366874939 -212.366874939 Force two-norm initial, final = 0.405672 2.48171e-10 Force max component initial, final = 0.267585 1.90147e-10 Final line search alpha, max atom move = 1 1.90147e-10 Iterations, force evaluations = 1035 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.535 | 29.535 | 29.535 | 0.0 | 92.69 Neigh | 0.4777 | 0.4777 | 0.4777 | 0.0 | 1.50 Comm | 0.45095 | 0.45095 | 0.45095 | 0.0 | 1.42 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.07 Modify | 0.0026722 | 0.0026722 | 0.0026722 | 0.0 | 0.01 Other | | 1.378 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 725998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725998 -212.39843 -212.39843 -13.856992 83.052696 -50.699193 -73.924479 -212.39843 0 726000 -212.39853 -212.39853 -8.2350682 -11.138639 -9.2392233 -4.327342 -212.39853 0 726100 -212.39899 -212.39899 -0.041631669 -0.0047110644 -0.11848221 -0.0017017353 -212.39899 0 726200 -212.39899 -212.39899 0.017869654 -0.023425639 0.038936371 0.038098229 -212.39899 0 726300 -212.39899 -212.39899 -0.04535521 0.075412722 -0.086008134 -0.12547022 -212.39899 0 726329 -212.39899 -212.39899 0.00036434574 0.0014774966 0.00034230718 -0.00072676658 -212.39899 0 Loop time of 10.5159 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398434257 -212.398993038 -212.398993038 Force two-norm initial, final = 0.386022 1.47343e-05 Force max component initial, final = 0.260152 4.62595e-06 Final line search alpha, max atom move = 1 4.62595e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6286 | 9.6286 | 9.6286 | 0.0 | 91.56 Neigh | 0.32537 | 0.32537 | 0.32537 | 0.0 | 3.09 Comm | 0.21383 | 0.21383 | 0.21383 | 0.0 | 2.03 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.01 Other | | 0.347 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726329 -212.42215 -212.42215 -8.9915302 77.338771 -51.773324 -52.540037 -212.42215 0 726400 -212.42247 -212.42247 -0.54726821 -1.0648665 -0.90739997 0.33046184 -212.42247 0 726500 -212.42248 -212.42248 -0.24114649 -0.51165469 -0.059427426 -0.15235735 -212.42248 0 726600 -212.42248 -212.42248 0.091863085 -0.021273526 0.085853271 0.21100951 -212.42248 0 726700 -212.42248 -212.42248 0.0045690819 -0.00047813278 -0.0036926722 0.017878051 -212.42248 0 726800 -212.42248 -212.42248 -0.0023048936 0.025810707 -0.013946759 -0.018778628 -212.42248 0 726900 -212.42248 -212.42248 1.0082803e-06 0.00027687044 -0.00028916966 1.5324066e-05 -212.42248 0 727000 -212.42248 -212.42248 1.4137066e-09 -7.7531262e-09 1.1723467e-08 2.7077927e-10 -212.42248 0 727100 -212.42248 -212.42248 1.3525977e-09 -5.1826175e-10 1.8692597e-09 2.7067951e-09 -212.42248 0 727154 -212.42248 -212.42248 -1.0025386e-09 -2.1629344e-09 7.0841303e-10 -1.5530945e-09 -212.42248 0 Loop time of 25.3604 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 = -212.422148462 -212.422480308 -212.422480308 Force two-norm initial, final = 0.336771 9.28887e-12 Force max component initial, final = 0.242232 6.77165e-12 Final line search alpha, max atom move = 1 6.77165e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.431 | 23.431 | 23.431 | 0.0 | 92.39 Neigh | 0.43876 | 0.43876 | 0.43876 | 0.0 | 1.73 Comm | 0.39233 | 0.39233 | 0.39233 | 0.0 | 1.55 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.01 Other | | 1.096 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 727154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727154 -212.4334 -212.4334 -4.9173891 64.046354 -51.434143 -27.364378 -212.4334 0 727200 -212.43351 -212.43351 -0.91706967 -0.76566839 -2.0035722 0.01803158 -212.43351 0 727300 -212.43351 -212.43351 0.12742092 1.0429795 -0.17893508 -0.48178166 -212.43351 0 727400 -212.43352 -212.43352 0.22651058 0.39735424 -0.2087276 0.49090511 -212.43352 0 727500 -212.43352 -212.43352 0.10322834 0.17483331 -0.33302881 0.46788053 -212.43352 0 727600 -212.43352 -212.43352 -0.052222649 -0.019472339 -0.064605057 -0.072590551 -212.43352 0 727700 -212.43352 -212.43352 0.04623821 0.0091807675 -0.024575467 0.15410933 -212.43352 0 727800 -212.43352 -212.43352 0.0024951183 0.002529091 0.00071727801 0.0042389858 -212.43352 0 727900 -212.43352 -212.43352 -3.9447381e-06 -5.3209243e-06 -2.1936871e-05 1.5423581e-05 -212.43352 0 727976 -212.43352 -212.43352 1.840665e-07 3.9596763e-07 -1.1345895e-08 1.6757778e-07 -212.43352 0 Loop time of 25.2855 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 = -212.433397127 -212.433516985 -212.433516985 Force two-norm initial, final = 0.271798 4.25773e-09 Force max component initial, final = 0.200585 1.23972e-09 Final line search alpha, max atom move = 1 1.23972e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.68 | 23.68 | 23.68 | 0.0 | 93.65 Neigh | 0.18999 | 0.18999 | 0.18999 | 0.0 | 0.75 Comm | 0.29027 | 0.29027 | 0.29027 | 0.0 | 1.15 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0023012 | 0.0023012 | 0.0023012 | 0.0 | 0.01 Other | | 1.122 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 727976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727976 -212.42905 -212.42905 1.2246135 46.114384 -48.54684 6.1062961 -212.42905 0 728000 -212.4291 -212.4291 -0.029459259 -0.46559569 0.23357387 0.14364404 -212.4291 0 728100 -212.4291 -212.4291 0.28293771 0.62919325 0.00081955437 0.21880034 -212.4291 0 728200 -212.4291 -212.4291 0.21448366 0.42017713 0.42731255 -0.20403871 -212.4291 0 728300 -212.4291 -212.4291 0.064568162 0.11237238 -0.092247618 0.17357972 -212.4291 0 728400 -212.4291 -212.4291 -0.025481704 -0.036441628 -0.052302346 0.012298863 -212.4291 0 728500 -212.4291 -212.4291 0.0029733236 0.0069744996 0.0081570739 -0.0062116027 -212.4291 0 728580 -212.4291 -212.4291 0.00027115445 -0.0029189858 0.0022164424 0.0015160068 -212.4291 0 Loop time of 18.5478 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 = -212.429053532 -212.429102541 -212.429102541 Force two-norm initial, final = 0.210802 1.26358e-05 Force max component initial, final = 0.152038 9.1398e-06 Final line search alpha, max atom move = 1 9.1398e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.414 | 17.414 | 17.414 | 0.0 | 93.89 Neigh | 0.014089 | 0.014089 | 0.014089 | 0.0 | 0.08 Comm | 0.32942 | 0.32942 | 0.32942 | 0.0 | 1.78 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.062744 | 0.062744 | 0.062744 | 0.0 | 0.34 Other | | 0.7275 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728580 -212.40753 -212.40753 10.789503 23.659472 -41.352124 50.06116 -212.40753 0 728600 -212.40774 -212.40774 -1.4744789 -1.1848907 0.26309866 -3.5016446 -212.40774 0 728700 -212.40777 -212.40777 0.48164034 0.48342091 0.69783698 0.26366313 -212.40777 0 728800 -212.40778 -212.40778 -0.21673487 -0.50846702 -0.24035287 0.098615281 -212.40778 0 728900 -212.40778 -212.40778 -0.015802052 -0.057023727 -0.069486694 0.079104264 -212.40778 0 729000 -212.40778 -212.40778 -0.069954232 -0.033801852 -0.10838213 -0.067678714 -212.40778 0 729100 -212.40778 -212.40778 -0.00099517472 -0.0032599445 -0.0037075353 0.0039819556 -212.40778 0 729182 -212.40778 -212.40778 -0.00010657704 -0.00010841614 -9.1015812e-05 -0.00012029917 -212.40778 0 Loop time of 18.6553 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.407531393 -212.407775632 -212.407775632 Force two-norm initial, final = 0.219178 7.6219e-07 Force max component initial, final = 0.156782 3.76725e-07 Final line search alpha, max atom move = 1 3.76725e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.149 | 17.149 | 17.149 | 0.0 | 91.93 Neigh | 0.36229 | 0.36229 | 0.36229 | 0.0 | 1.94 Comm | 0.3267 | 0.3267 | 0.3267 | 0.0 | 1.75 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.01 Other | | 0.8156 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 729182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729182 -212.36917 -212.36917 17.647548 -2.0011713 -36.00999 90.953807 -212.36917 0 729200 -212.36978 -212.36978 20.31408 1.5731496 7.7375096 51.631582 -212.36978 0 729300 -212.36988 -212.36988 2.5830935 1.1205713 3.7113316 2.9173775 -212.36988 0 729400 -212.36989 -212.36989 -0.41864613 0.20351446 -0.92483489 -0.53461796 -212.36989 0 729500 -212.36989 -212.36989 0.01529703 0.099741836 -0.21386884 0.1600181 -212.36989 0 729600 -212.3699 -212.3699 0.019648189 0.039961534 0.026678043 -0.0076950111 -212.3699 0 729700 -212.3699 -212.3699 0.018265487 0.017794119 0.058373143 -0.0213708 -212.3699 0 729717 -212.3699 -212.3699 -0.013210191 -0.0057871345 -0.025462751 -0.0083806865 -212.3699 0 Loop time of 17.3122 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.369166801 -212.369895268 -212.369895268 Force two-norm initial, final = 0.312468 8.78588e-05 Force max component initial, final = 0.284868 7.97684e-05 Final line search alpha, max atom move = 1 7.97684e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.006 | 15.006 | 15.006 | 0.0 | 86.68 Neigh | 1.0972 | 1.0972 | 1.0972 | 0.0 | 6.34 Comm | 0.38249 | 0.38249 | 0.38249 | 0.0 | 2.21 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.017537 | 0.017537 | 0.017537 | 0.0 | 0.10 Other | | 0.8088 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 729717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729717 -212.3163 -212.3163 21.731178 -25.474692 -30.023424 120.69165 -212.3163 0 729800 -212.31759 -212.31759 1.2621826 1.488333 1.5281646 0.77005036 -212.31759 0 729900 -212.31762 -212.31762 -0.036298459 -0.052731793 -0.073446993 0.017283408 -212.31762 0 730000 -212.31762 -212.31762 -0.0085761565 0.0011177181 0.046621532 -0.073467719 -212.31762 0 730100 -212.31762 -212.31762 0.0080660657 -2.646756e-05 0.025265987 -0.0010413228 -212.31762 0 730200 -212.31762 -212.31762 -7.1123295e-05 -0.0001827241 7.1165222e-05 -0.00010181101 -212.31762 0 730300 -212.31762 -212.31762 4.1016247e-06 1.4860481e-06 7.7320297e-06 3.0867962e-06 -212.31762 0 730400 -212.31762 -212.31762 -1.082277e-09 3.4572103e-10 2.015468e-09 -5.6080202e-09 -212.31762 0 730410 -212.31762 -212.31762 4.7342552e-09 3.1785194e-08 -3.7938776e-08 2.0356347e-08 -212.31762 0 Loop time of 21.5199 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.316303201 -212.317620688 -212.317620688 Force two-norm initial, final = 0.40654 1.68767e-10 Force max component initial, final = 0.378053 1.18863e-10 Final line search alpha, max atom move = 1 1.18863e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.498 | 19.498 | 19.498 | 0.0 | 90.60 Neigh | 0.41765 | 0.41765 | 0.41765 | 0.0 | 1.94 Comm | 0.50715 | 0.50715 | 0.50715 | 0.0 | 2.36 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.01 Other | | 1.095 | | | 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: 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 = 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 : 730410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730410 -212.25249 -212.25249 31.858779 -41.203442 -22.804725 159.5845 -212.25249 0 730500 -212.25445 -212.25445 4.2861682 8.8623241 1.8369261 2.1592544 -212.25445 0 730600 -212.2545 -212.2545 0.86587796 0.77648156 2.3680844 -0.54693206 -212.2545 0 730700 -212.2545 -212.2545 -0.2897637 -0.13880808 -0.14375508 -0.58672795 -212.2545 0 730800 -212.2545 -212.2545 -0.0015057231 -0.01239508 -0.026786572 0.034664483 -212.2545 0 730900 -212.2545 -212.2545 -0.023303544 0.029997387 -0.095302952 -0.0046050663 -212.2545 0 731000 -212.2545 -212.2545 -0.0010155401 -0.0031810067 0.0018358072 -0.0017014207 -212.2545 0 731018 -212.2545 -212.2545 -0.00067135536 -0.0021907647 0.0020535927 -0.0018768941 -212.2545 0 Loop time of 19.3345 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 = -212.252489062 -212.254504684 -212.254504684 Force two-norm initial, final = 0.531458 1.15542e-05 Force max component initial, final = 0.499951 6.8661e-06 Final line search alpha, max atom move = 1 6.8661e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.142 | 17.142 | 17.142 | 0.0 | 88.66 Neigh | 0.97183 | 0.97183 | 0.97183 | 0.0 | 5.03 Comm | 0.39067 | 0.39067 | 0.39067 | 0.0 | 2.02 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.01 Other | | 0.8281 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 731018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731018 -212.18223 -212.18223 32.01548 -58.109892 -16.438761 170.59509 -212.18223 0 731100 -212.18455 -212.18455 -0.44155789 -6.9237746 -1.0335068 6.6326077 -212.18455 0 731200 -212.18465 -212.18465 -0.14952587 0.0072455705 -0.83393083 0.37810765 -212.18465 0 731300 -212.18465 -212.18465 -0.053142115 -0.43863774 -0.12234609 0.40155748 -212.18465 0 731400 -212.18465 -212.18465 0.075504789 0.075407837 0.10002557 0.051080959 -212.18465 0 731500 -212.18465 -212.18465 -0.0016021828 -0.010966379 -0.017722692 0.023882523 -212.18465 0 731600 -212.18465 -212.18465 0.0022157105 0.0061798103 0.0096820973 -0.0092147762 -212.18465 0 731700 -212.18465 -212.18465 0.0019687423 0.00014488186 0.00035713844 0.0054042066 -212.18465 0 731714 -212.18465 -212.18465 -0.00061098448 -0.0043235199 -0.0031283089 0.0056188753 -212.18465 0 Loop time of 22.4806 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.182232712 -212.184653006 -212.184653006 Force two-norm initial, final = 0.578608 2.69871e-05 Force max component initial, final = 0.534556 1.76027e-05 Final line search alpha, max atom move = 1 1.76027e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.533 | 19.533 | 19.533 | 0.0 | 86.89 Neigh | 1.504 | 1.504 | 1.504 | 0.0 | 6.69 Comm | 0.51973 | 0.51973 | 0.51973 | 0.0 | 2.31 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.01 Other | | 0.9218 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 731714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731714 -212.10968 -212.10968 31.493018 -71.277804 -11.496258 177.25312 -212.10968 0 731800 -212.11219 -212.11219 0.23438082 -2.2143777 -0.25083632 3.1683565 -212.11219 0 731900 -212.11223 -212.11223 0.50875946 -0.47609333 -0.028195453 2.0305672 -212.11223 0 732000 -212.11224 -212.11224 -1.1676856 -1.2660392 -1.2687988 -0.96821881 -212.11224 0 732100 -212.11224 -212.11224 0.15942729 0.20590194 0.098916856 0.17346306 -212.11224 0 732200 -212.11224 -212.11224 -0.0020411942 -0.0032844816 0.0051523208 -0.0079914218 -212.11224 0 732300 -212.11224 -212.11224 1.5293785e-05 1.9451854e-05 8.3663804e-06 1.8063121e-05 -212.11224 0 732400 -212.11224 -212.11224 -1.5415447e-05 -5.7658339e-07 -2.6075149e-05 -1.959461e-05 -212.11224 0 732500 -212.11224 -212.11224 -2.8521263e-08 -7.4529498e-09 -1.0640653e-08 -6.7470185e-08 -212.11224 0 732600 -212.11224 -212.11224 2.140477e-09 4.4154794e-10 -1.0535601e-09 7.0334431e-09 -212.11224 0 732606 -212.11224 -212.11224 2.2468322e-08 2.521813e-08 2.1761382e-08 2.0425452e-08 -212.11224 0 Loop time of 28.2725 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 = -212.109684399 -212.112243954 -212.112243954 Force two-norm initial, final = 0.61167 1.23152e-10 Force max component initial, final = 0.555544 7.9079e-11 Final line search alpha, max atom move = 1 7.9079e-11 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.733 | 25.733 | 25.733 | 0.0 | 91.02 Neigh | 0.92464 | 0.92464 | 0.92464 | 0.0 | 3.27 Comm | 0.43551 | 0.43551 | 0.43551 | 0.0 | 1.54 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.038652 | 0.038652 | 0.038652 | 0.0 | 0.14 Other | | 1.14 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 135 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732606 -212.09008 -212.09008 8.5443677 -2.0350406 -24.757583 52.425726 -212.09008 0 732700 -212.0903 -212.0903 0.62352222 -0.59621377 1.5545379 0.91224251 -212.0903 0 732800 -212.0903 -212.0903 0.05347347 0.49956216 -0.41673573 0.07759398 -212.0903 0 732900 -212.0903 -212.0903 0.22999151 -0.11448257 0.37054962 0.4339075 -212.0903 0 733000 -212.09031 -212.09031 -0.0078344302 -0.0049800125 -0.0042880158 -0.014235262 -212.09031 0 733100 -212.09031 -212.09031 -0.0016982733 0.0043374691 -0.0044675813 -0.0049647077 -212.09031 0 733200 -212.09031 -212.09031 -0.00023007074 -0.0003413464 -0.00013934488 -0.00020952092 -212.09031 0 733300 -212.09031 -212.09031 -6.37335e-07 -1.004391e-06 -7.4000463e-07 -1.6760942e-07 -212.09031 0 733400 -212.09031 -212.09031 6.7356729e-09 1.7690506e-08 5.0662231e-09 -2.5497099e-09 -212.09031 0 733500 -212.09031 -212.09031 -9.0144786e-10 -8.6359954e-10 -1.794087e-10 -1.6613353e-09 -212.09031 0 733600 -212.09031 -212.09031 9.6508601e-10 1.8583326e-09 6.2273242e-10 4.1419301e-10 -212.09031 0 733668 -212.09031 -212.09031 -6.3179083e-11 -2.4528205e-10 1.089521e-10 -5.3207295e-11 -212.09031 0 Loop time of 32.4694 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 = -212.090075819 -212.090305047 -212.090305047 Force two-norm initial, final = 0.185291 1.16682e-12 Force max component initial, final = 0.16435 7.68986e-13 Final line search alpha, max atom move = 1 7.68986e-13 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.23 | 30.23 | 30.23 | 0.0 | 93.10 Neigh | 0.39404 | 0.39404 | 0.39404 | 0.0 | 1.21 Comm | 0.38478 | 0.38478 | 0.38478 | 0.0 | 1.19 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0026436 | 0.0026436 | 0.0026436 | 0.0 | 0.01 Other | | 1.458 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733668 -212.01404 -212.01404 30.909957 -77.703576 -11.37493 181.80838 -212.01404 0 733700 -212.01648 -212.01648 -7.2411702 -9.8513384 -4.2742896 -7.5978828 -212.01648 0 733800 -212.01663 -212.01663 -0.47628603 2.8695141 -1.9729937 -2.3253785 -212.01663 0 733900 -212.01665 -212.01665 -0.1174026 -0.24207443 0.089454305 -0.19958767 -212.01665 0 734000 -212.01666 -212.01666 0.11331545 0.31415487 -0.056824997 0.082616463 -212.01666 0 734100 -212.01666 -212.01666 0.034798575 0.056534083 0.035297937 0.012563706 -212.01666 0 734200 -212.01666 -212.01666 0.012871076 0.006871929 -0.0070803569 0.038821656 -212.01666 0 734300 -212.01666 -212.01666 -0.0019908204 0.0034015766 -0.010648426 0.0012743877 -212.01666 0 734400 -212.01666 -212.01666 -0.00019131728 0.0081841441 -0.0095397453 0.00078164933 -212.01666 0 734500 -212.01666 -212.01666 -6.4864685e-06 -1.5804313e-05 5.3551162e-05 -5.7206254e-05 -212.01666 0 734600 -212.01666 -212.01666 1.1261322e-08 -1.359263e-07 1.3831156e-07 3.139871e-08 -212.01666 0 734700 -212.01666 -212.01666 4.0015145e-09 -9.022091e-09 2.5954661e-08 -4.9280267e-09 -212.01666 0 734710 -212.01666 -212.01666 2.2292503e-09 1.5272554e-09 4.2564314e-09 9.0406417e-10 -212.01666 0 Loop time of 32.8954 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.014041083 -212.016655926 -212.016655926 Force two-norm initial, final = 0.632774 1.58886e-11 Force max component initial, final = 0.569992 1.33466e-11 Final line search alpha, max atom move = 1 1.33466e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.066 | 30.066 | 30.066 | 0.0 | 91.40 Neigh | 0.91935 | 0.91935 | 0.91935 | 0.0 | 2.79 Comm | 0.52507 | 0.52507 | 0.52507 | 0.0 | 1.60 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.022815 | 0.022815 | 0.022815 | 0.0 | 0.07 Other | | 1.362 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 734710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734710 -211.94594 -211.94594 29.125051 -76.24226 -8.264863 171.88227 -211.94594 0 734800 -211.94816 -211.94816 -0.29651469 -1.2946344 0.9764443 -0.57135403 -211.94816 0 734900 -211.94818 -211.94818 -0.18213028 -0.37531034 0.1152479 -0.28632841 -211.94818 0 735000 -211.94818 -211.94818 -0.29867594 -0.19230777 -0.78355857 0.079838525 -211.94818 0 735100 -211.94818 -211.94818 -0.23110405 0.63473079 -0.59942221 -0.72862072 -211.94818 0 735200 -211.94818 -211.94818 0.030295876 -0.074029263 0.051007742 0.11390915 -211.94818 0 735300 -211.94818 -211.94818 0.017914461 0.035324648 0.021475376 -0.0030566426 -211.94818 0 735400 -211.94818 -211.94818 -0.040141071 -0.079461589 -0.075691398 0.034729774 -211.94818 0 735500 -211.94818 -211.94818 3.5219721e-06 -5.1959131e-06 4.296895e-06 1.1464934e-05 -211.94818 0 735600 -211.94818 -211.94818 5.4091548e-09 -1.8190142e-07 3.9480064e-07 -1.9667176e-07 -211.94818 0 735700 -211.94818 -211.94818 3.6719366e-09 -3.9912194e-09 1.8086742e-08 -3.0797127e-09 -211.94818 0 735759 -211.94818 -211.94818 2.236697e-09 -8.1667728e-09 1.8700089e-08 -3.8232252e-09 -211.94818 0 Loop time of 32.3946 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 = -211.945936864 -211.948184942 -211.948184942 Force two-norm initial, final = 0.601085 6.7007e-11 Force max component initial, final = 0.539 5.86497e-11 Final line search alpha, max atom move = 1 5.86497e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.131 | 30.131 | 30.131 | 0.0 | 93.01 Neigh | 0.29531 | 0.29531 | 0.29531 | 0.0 | 0.91 Comm | 0.51861 | 0.51861 | 0.51861 | 0.0 | 1.60 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.07 Other | | 1.427 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735759 -211.88562 -211.88562 26.129568 -69.073135 -6.9328421 154.39468 -211.88562 0 735800 -211.88729 -211.88729 0.52334187 -3.241994 1.4172822 3.3947374 -211.88729 0 735900 -211.88739 -211.88739 -0.135326 -0.063753052 -0.25321266 -0.089012273 -211.88739 0 736000 -211.8874 -211.8874 0.0051543422 -0.049302725 0.081815437 -0.017049686 -211.8874 0 736100 -211.8874 -211.8874 0.0051115698 0.0092384716 0.0020723194 0.0040239185 -211.8874 0 736200 -211.8874 -211.8874 -9.8729916e-07 3.8479459e-06 7.6615529e-06 -1.4471396e-05 -211.8874 0 736300 -211.8874 -211.8874 -3.9750381e-08 -1.1862378e-07 -5.4745099e-08 5.4117732e-08 -211.8874 0 736400 -211.8874 -211.8874 5.5614138e-08 8.8279989e-08 5.584689e-08 2.2715533e-08 -211.8874 0 736473 -211.8874 -211.8874 3.5356142e-10 3.459902e-10 8.1239303e-10 -9.7698961e-11 -211.8874 0 Loop time of 22.2384 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 = -211.885620245 -211.887395625 -211.887395625 Force two-norm initial, final = 0.540491 7.40239e-12 Force max component initial, final = 0.48427 2.54848e-12 Final line search alpha, max atom move = 1 2.54848e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 91.38 Neigh | 0.48405 | 0.48405 | 0.48405 | 0.0 | 2.18 Comm | 0.32997 | 0.32997 | 0.32997 | 0.0 | 1.48 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 1.1 | | | 4.95 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: 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 = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736473 -211.83495 -211.83495 25.269903 -56.857642 -1.5007174 134.16807 -211.83495 0 736500 -211.83611 -211.83611 7.6844996 34.723089 -7.4997904 -4.1698003 -211.83611 0 736600 -211.83623 -211.83623 -0.24312916 0.056323944 -0.13458572 -0.6511257 -211.83623 0 736700 -211.83623 -211.83623 -0.09485079 0.053628001 -0.24850437 -0.089676001 -211.83623 0 736800 -211.83623 -211.83623 -0.025131434 -0.027366543 -0.013116711 -0.034911048 -211.83623 0 736900 -211.83623 -211.83623 0.0021866552 0.0054588295 -0.00097977604 0.0020809121 -211.83623 0 737000 -211.83623 -211.83623 3.5432283e-05 -0.00012964098 0.00053185227 -0.00029591444 -211.83623 0 737100 -211.83623 -211.83623 1.0569657e-05 1.2123955e-05 2.6705817e-05 -7.1207992e-06 -211.83623 0 737200 -211.83623 -211.83623 1.2536308e-07 7.8833532e-07 -1.3524938e-07 -2.7699671e-07 -211.83623 0 737300 -211.83623 -211.83623 -4.0712985e-09 1.5347442e-08 -3.9848583e-09 -2.357648e-08 -211.83623 0 737396 -211.83623 -211.83623 -2.8878172e-09 -4.7484839e-10 -6.3335574e-10 -7.5552474e-09 -211.83623 0 Loop time of 28.5899 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.834954365 -211.836229953 -211.836229953 Force two-norm initial, final = 0.465059 2.40642e-11 Force max component initial, final = 0.420916 2.36999e-11 Final line search alpha, max atom move = 1 2.36999e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.368 | 26.368 | 26.368 | 0.0 | 92.23 Neigh | 0.51074 | 0.51074 | 0.51074 | 0.0 | 1.79 Comm | 0.47244 | 0.47244 | 0.47244 | 0.0 | 1.65 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 1.236 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 737396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737396 -211.79534 -211.79534 20.915094 -43.023687 0.25751212 105.51146 -211.79534 0 737400 -211.79583 -211.79583 -1.3430282 52.131713 -52.721386 -3.4394118 -211.79583 0 737500 -211.79613 -211.79613 -0.019339756 -0.34542543 -0.43781617 0.72522233 -211.79613 0 737600 -211.79614 -211.79614 0.17195006 0.44498093 0.22616878 -0.15529952 -211.79614 0 737700 -211.79614 -211.79614 -0.19485569 -0.070564924 -0.29673454 -0.21726761 -211.79614 0 737800 -211.79614 -211.79614 -0.12074983 -0.15456217 -0.093174109 -0.11451321 -211.79614 0 737900 -211.79614 -211.79614 -0.1271799 -0.077246494 -0.15076253 -0.15353068 -211.79614 0 738000 -211.79614 -211.79614 -0.056535142 0.020463147 -0.085634293 -0.10443428 -211.79614 0 738100 -211.79614 -211.79614 0.0038749374 0.14853811 -0.090858302 -0.046054996 -211.79614 0 738200 -211.79614 -211.79614 0.00011582653 -0.0015364598 0.0024162132 -0.00053227383 -211.79614 0 738300 -211.79614 -211.79614 7.4630079e-07 2.5566512e-07 -1.2195955e-06 3.2028327e-06 -211.79614 0 738400 -211.79614 -211.79614 -3.935446e-09 -6.2374864e-09 -7.2636588e-09 1.6948072e-09 -211.79614 0 738500 -211.79614 -211.79614 5.3187976e-09 3.6348534e-09 9.9965982e-09 2.3249411e-09 -211.79614 0 738600 -211.79614 -211.79614 -1.9104516e-09 -2.2479539e-09 -1.9426889e-09 -1.5407122e-09 -211.79614 0 738606 -211.79614 -211.79614 7.27567e-10 1.113464e-09 2.2770132e-09 -1.2077762e-09 -211.79614 0 Loop time of 37.2236 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.795344738 -211.796136645 -211.796136645 Force two-norm initial, final = 0.363744 9.25338e-12 Force max component initial, final = 0.331078 7.14567e-12 Final line search alpha, max atom move = 1 7.14567e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.674 | 34.674 | 34.674 | 0.0 | 93.15 Neigh | 0.50299 | 0.50299 | 0.50299 | 0.0 | 1.35 Comm | 0.63101 | 0.63101 | 0.63101 | 0.0 | 1.70 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0026691 | 0.0026691 | 0.0026691 | 0.0 | 0.01 Other | | 1.412 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 738606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738606 -211.76772 -211.76772 10.990172 -33.692917 -2.3418332 69.005265 -211.76772 0 738700 -211.76808 -211.76808 0.19489704 -0.53438199 1.3245264 -0.20545328 -211.76808 0 738800 -211.76809 -211.76809 -0.21742348 -0.18800488 -0.47511463 0.010849078 -211.76809 0 738900 -211.76809 -211.76809 0.15473215 0.38020042 0.12263026 -0.038634217 -211.76809 0 739000 -211.76809 -211.76809 0.011914252 0.01387415 -0.0093516973 0.031220303 -211.76809 0 739100 -211.76809 -211.76809 0.073200848 0.050911324 0.13934406 0.02934716 -211.76809 0 739200 -211.76809 -211.76809 -0.00045277912 -0.00020073628 0.00028616043 -0.0014437615 -211.76809 0 739300 -211.76809 -211.76809 -9.4289452e-05 -6.7950417e-05 -0.00016035178 -5.4566159e-05 -211.76809 0 739400 -211.76809 -211.76809 -1.7679911e-07 -7.000832e-08 -2.550833e-07 -2.0530572e-07 -211.76809 0 739465 -211.76809 -211.76809 -2.5869529e-09 6.5644013e-09 -2.1660205e-08 7.334945e-09 -211.76809 0 Loop time of 26.6925 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 = -211.767717806 -211.768092085 -211.768092085 Force two-norm initial, final = 0.245558 8.14904e-11 Force max component initial, final = 0.216563 6.79818e-11 Final line search alpha, max atom move = 1 6.79818e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.941 | 24.941 | 24.941 | 0.0 | 93.44 Neigh | 0.33879 | 0.33879 | 0.33879 | 0.0 | 1.27 Comm | 0.29274 | 0.29274 | 0.29274 | 0.0 | 1.10 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0022528 | 0.0022528 | 0.0022528 | 0.0 | 0.01 Other | | 1.117 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 739465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739465 -211.75254 -211.75254 3.9626383 -21.293307 -2.4756816 35.656903 -211.75254 0 739500 -211.75265 -211.75265 -1.6799475 -1.0980084 -4.4020597 0.46022552 -211.75265 0 739600 -211.75265 -211.75265 0.076803117 0.27750136 0.31725553 -0.36434754 -211.75265 0 739700 -211.75265 -211.75265 0.2092995 0.42483608 0.19981694 0.0032454723 -211.75265 0 739800 -211.75265 -211.75265 0.022128473 -0.10359694 0.066175069 0.10380729 -211.75265 0 739900 -211.75265 -211.75265 0.020941673 0.028298779 0.022104638 0.012421602 -211.75265 0 740000 -211.75265 -211.75265 -0.00030792876 -0.019259741 0.0020472434 0.016288712 -211.75265 0 740100 -211.75265 -211.75265 -0.0038441411 -0.0033431663 -0.0032172205 -0.0049720365 -211.75265 0 740200 -211.75265 -211.75265 -0.0051427146 -0.012311527 0.0037506398 -0.0068672569 -211.75265 0 740300 -211.75265 -211.75265 -1.03428e-06 -7.004659e-07 -1.440906e-06 -9.6146795e-07 -211.75265 0 740400 -211.75265 -211.75265 1.1585767e-07 8.3809685e-08 1.1026931e-07 1.5349403e-07 -211.75265 0 740470 -211.75265 -211.75265 -5.582544e-09 -1.7054002e-08 4.2176511e-09 -3.9112816e-09 -211.75265 0 Loop time of 30.7625 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 = -211.752541248 -211.752652367 -211.752652367 Force two-norm initial, final = 0.133134 8.16882e-11 Force max component initial, final = 0.111916 5.35323e-11 Final line search alpha, max atom move = 1 5.35323e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.854 | 28.854 | 28.854 | 0.0 | 93.80 Neigh | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.35 Comm | 0.35283 | 0.35283 | 0.35283 | 0.0 | 1.15 Output | 0.016736 | 0.016736 | 0.016736 | 0.0 | 0.05 Modify | 0.023126 | 0.023126 | 0.023126 | 0.0 | 0.08 Other | | 1.408 | | | 4.58 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: 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 = 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 : 740470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740470 -211.75012 -211.75012 -0.050800111 -4.7453139 -0.56323125 5.1561448 -211.75012 0 740500 -211.75013 -211.75013 0.14541493 0.31504166 0.0517749 0.069428224 -211.75013 0 740600 -211.75013 -211.75013 -0.020719471 -0.070542552 -0.037838852 0.046222991 -211.75013 0 740700 -211.75013 -211.75013 0.03006348 -0.070786517 -0.023563201 0.18454016 -211.75013 0 740800 -211.75013 -211.75013 -0.02064127 0.042594213 -0.030698692 -0.073819329 -211.75013 0 740900 -211.75013 -211.75013 -0.0071768311 0.019848854 -0.0084980179 -0.03288133 -211.75013 0 741000 -211.75013 -211.75013 -0.0026744997 -0.027677454 0.0073212598 0.012332695 -211.75013 0 741100 -211.75013 -211.75013 -0.0071807509 0.032961354 -0.02122396 -0.033279646 -211.75013 0 741200 -211.75013 -211.75013 -0.0069700876 -0.049882139 0.051425467 -0.02245359 -211.75013 0 741260 -211.75013 -211.75013 -0.0022097789 -0.0024960027 -0.0028237793 -0.0013095547 -211.75013 0 Loop time of 24.1634 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.750117564 -211.750126466 -211.750126466 Force two-norm initial, final = 0.0232267 1.26443e-05 Force max component initial, final = 0.0161841 8.86326e-06 Final line search alpha, max atom move = 1 8.86326e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.795 | 22.795 | 22.795 | 0.0 | 94.34 Neigh | 0.06554 | 0.06554 | 0.06554 | 0.0 | 0.27 Comm | 0.29454 | 0.29454 | 0.29454 | 0.0 | 1.22 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.042984 | 0.042984 | 0.042984 | 0.0 | 0.18 Other | | 0.9652 | | | 3.99 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741260 -211.76055 -211.76055 -4.8608464 9.7477688 -0.035481665 -24.294826 -211.76055 0 741300 -211.7606 -211.7606 1.7994913 -1.0353653 3.2712137 3.1626256 -211.7606 0 741400 -211.76061 -211.76061 -0.2258934 -0.23042612 -0.21152621 -0.23572786 -211.76061 0 741500 -211.76061 -211.76061 -0.14588747 -0.30512044 -0.015819142 -0.11672282 -211.76061 0 741600 -211.76061 -211.76061 0.0258386 0.015282964 0.12826638 -0.066033543 -211.76061 0 741700 -211.76061 -211.76061 -0.00076593968 -0.0015741546 0.0021196222 -0.0028432866 -211.76061 0 741800 -211.76061 -211.76061 -0.000246545 -0.0018556124 0.00078114522 0.00033483213 -211.76061 0 741827 -211.76061 -211.76061 -0.0044981638 -0.0086679367 -0.0042554425 -0.00057111227 -211.76061 0 Loop time of 17.5369 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.760554453 -211.760607509 -211.760607509 Force two-norm initial, final = 0.0840758 3.12309e-05 Force max component initial, final = 0.0762568 2.7205e-05 Final line search alpha, max atom move = 1 2.7205e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.251 | 16.251 | 16.251 | 0.0 | 92.67 Neigh | 0.22169 | 0.22169 | 0.22169 | 0.0 | 1.26 Comm | 0.32316 | 0.32316 | 0.32316 | 0.0 | 1.84 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.01 Other | | 0.7391 | | | 4.21 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: 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 = 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 : 741827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741827 -211.78351 -211.78351 -9.745313 26.12891 1.0955102 -56.460359 -211.78351 0 741900 -211.78375 -211.78375 0.51232168 0.46625836 -0.24344833 1.314155 -211.78375 0 742000 -211.78376 -211.78376 0.30728111 -0.53676868 -0.37918015 1.8377922 -211.78376 0 742100 -211.78376 -211.78376 0.30441811 0.43079577 0.24482158 0.237637 -211.78376 0 742200 -211.78376 -211.78376 -0.31572873 -0.73989352 -0.40437266 0.19708 -211.78376 0 742300 -211.78376 -211.78376 0.07168192 0.095743598 0.070266444 0.049035719 -211.78376 0 742400 -211.78376 -211.78376 0.0068957225 0.0064638283 0.0039564716 0.010266868 -211.78376 0 742500 -211.78376 -211.78376 0.0011274683 0.0010288645 0.00015665339 0.0021968871 -211.78376 0 742600 -211.78376 -211.78376 4.1399079e-06 -9.1524176e-06 -8.5733516e-06 3.0145493e-05 -211.78376 0 742700 -211.78376 -211.78376 -2.1404764e-08 -3.8258415e-08 -2.1347197e-08 -4.6086802e-09 -211.78376 0 Loop time of 27.5194 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 = -211.783509005 -211.783762819 -211.783762819 Force two-norm initial, final = 0.198895 1.45307e-10 Force max component initial, final = 0.17721 1.20061e-10 Final line search alpha, max atom move = 1 1.20061e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.205 | 25.205 | 25.205 | 0.0 | 91.59 Neigh | 0.76626 | 0.76626 | 0.76626 | 0.0 | 2.78 Comm | 0.45749 | 0.45749 | 0.45749 | 0.0 | 1.66 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0025318 | 0.0025318 | 0.0025318 | 0.0 | 0.01 Other | | 1.087 | | | 3.95 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: 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742700 -211.81856 -211.81856 -13.577205 41.162727 2.756611 -84.650952 -211.81856 0 742800 -211.81913 -211.81913 -0.67328132 -1.3808584 -0.20439797 -0.43458764 -211.81913 0 742900 -211.81913 -211.81913 -0.22581973 -0.17566078 0.064800321 -0.56659874 -211.81913 0 743000 -211.81913 -211.81913 -0.052764409 0.013105194 0.0034421898 -0.17484061 -211.81913 0 743100 -211.81913 -211.81913 -0.00042355686 -0.00018954304 -0.002149145 0.0010680174 -211.81913 0 743200 -211.81913 -211.81913 0.0029594359 0.0068909071 0.0017645018 0.00022289881 -211.81913 0 743300 -211.81913 -211.81913 5.5696301e-05 0.00019779272 -8.4672866e-05 5.3969044e-05 -211.81913 0 743400 -211.81913 -211.81913 2.1155648e-05 6.8429571e-05 0.00015042164 -0.00015538426 -211.81913 0 743488 -211.81913 -211.81913 -2.2254409e-09 -4.0632758e-10 -8.2145103e-09 1.9445153e-09 -211.81913 0 Loop time of 24.6793 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.818562728 -211.819132595 -211.819132595 Force two-norm initial, final = 0.300901 1.01754e-10 Force max component initial, final = 0.265667 2.57785e-11 Final line search alpha, max atom move = 0.5 1.28893e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.964 | 22.964 | 22.964 | 0.0 | 93.05 Neigh | 0.44226 | 0.44226 | 0.44226 | 0.0 | 1.79 Comm | 0.23959 | 0.23959 | 0.23959 | 0.0 | 0.97 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 0.01 Other | | 1.031 | | | 4.18 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: 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 = 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 : 743488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743488 -211.86492 -211.86492 -22.803655 48.922224 0.58879742 -117.92199 -211.86492 0 743500 -211.86575 -211.86575 -1.1549089 -4.0801184 5.0513587 -4.4359671 -211.86575 0 743600 -211.86595 -211.86595 -0.4687018 -0.54924008 -0.86714519 0.010279855 -211.86595 0 743700 -211.86597 -211.86597 -0.0017063253 0.04241153 0.03364952 -0.081180025 -211.86597 0 743800 -211.86597 -211.86597 0.085636347 -0.12855318 0.20795401 0.17750821 -211.86597 0 743900 -211.86597 -211.86597 0.0067687024 0.0071671263 0.0060114662 0.0071275145 -211.86597 0 744000 -211.86597 -211.86597 2.4623505e-05 0.00020753854 -0.00015229957 1.8631541e-05 -211.86597 0 744100 -211.86597 -211.86597 -1.8416645e-06 1.0332905e-05 -1.5851631e-05 -6.2675667e-09 -211.86597 0 744106 -211.86597 -211.86597 -1.4784609e-07 -5.4622739e-07 6.8606768e-07 -5.8337855e-07 -211.86597 0 Loop time of 19.5539 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 = -211.864921288 -211.865965838 -211.865965838 Force two-norm initial, final = 0.407566 2.03299e-08 Force max component initial, final = 0.370042 3.90831e-09 Final line search alpha, max atom move = 1 3.90831e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 91.83 Neigh | 0.61564 | 0.61564 | 0.61564 | 0.0 | 3.15 Comm | 0.32091 | 0.32091 | 0.32091 | 0.0 | 1.64 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.022095 | 0.022095 | 0.022095 | 0.0 | 0.11 Other | | 0.638 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 744106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744106 -211.92146 -211.92146 -22.005258 63.858795 7.5125762 -137.38715 -211.92146 0 744200 -211.92292 -211.92292 -1.747264 -1.3190889 -0.037304074 -3.885399 -211.92292 0 744300 -211.92296 -211.92296 -0.86400157 -1.0424981 0.11465732 -1.664164 -211.92296 0 744400 -211.92296 -211.92296 0.024334564 0.44947493 0.18764548 -0.56411672 -211.92296 0 744500 -211.92296 -211.92296 0.029109843 -0.040839282 0.046247299 0.081921511 -211.92296 0 744600 -211.92296 -211.92296 0.011946989 0.023028749 0.17308882 -0.1602766 -211.92296 0 744700 -211.92296 -211.92296 0.0084511611 -0.0075242808 0.017967155 0.014910609 -211.92296 0 744800 -211.92296 -211.92296 -0.0011565022 0.0023762871 2.0466817e-05 -0.0058662604 -211.92296 0 744900 -211.92296 -211.92296 -0.0046617866 -0.0032659676 -0.0047649636 -0.0059544285 -211.92296 0 745000 -211.92296 -211.92296 -0.0034987114 -0.004983754 -0.003691805 -0.0018205753 -211.92296 0 745100 -211.92296 -211.92296 -0.002201003 0.00022175068 -0.002400218 -0.0044245417 -211.92296 0 745200 -211.92296 -211.92296 7.1153969e-05 -0.00019846889 -0.00054723377 0.00095916457 -211.92296 0 745300 -211.92296 -211.92296 4.7662517e-07 -2.2080735e-06 3.2896581e-06 3.4829094e-07 -211.92296 0 745400 -211.92296 -211.92296 2.9401368e-08 2.6189783e-08 4.4388837e-08 1.7625482e-08 -211.92296 0 745500 -211.92296 -211.92296 9.5596361e-10 1.1608261e-09 1.0876138e-09 6.1945095e-10 -211.92296 0 745531 -211.92296 -211.92296 1.8165398e-11 2.243417e-10 -7.3822198e-11 -9.6023306e-11 -211.92296 0 Loop time of 44.344 on 1 procs for 1425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.921464912 -211.922958661 -211.922958661 Force two-norm initial, final = 0.484329 2.77949e-12 Force max component initial, final = 0.431043 8.5181e-13 Final line search alpha, max atom move = 1 8.5181e-13 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.684 | 40.684 | 40.684 | 0.0 | 91.75 Neigh | 1.1764 | 1.1764 | 1.1764 | 0.0 | 2.65 Comm | 0.63078 | 0.63078 | 0.63078 | 0.0 | 1.42 Output | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.00 Modify | 0.024453 | 0.024453 | 0.024453 | 0.0 | 0.06 Other | | 1.827 | | | 4.12 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: 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 = 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 : 745531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745531 -211.98651 -211.98651 -25.087117 68.777428 10.490249 -154.52903 -211.98651 0 745600 -211.98839 -211.98839 -0.24808441 2.7522215 -5.5421632 2.0456884 -211.98839 0 745700 -211.98847 -211.98847 1.9980826 -0.18770064 2.8899356 3.292013 -211.98847 0 745800 -211.98847 -211.98847 0.029097644 0.47452046 0.63815763 -1.0253852 -211.98847 0 745900 -211.98848 -211.98848 -1.5019532 -2.5603587 -2.3108722 0.36537124 -211.98848 0 746000 -211.98848 -211.98848 -0.22444928 -0.36999891 -0.1420556 -0.16129333 -211.98848 0 746100 -211.98848 -211.98848 -0.0013033659 -0.0051671763 -0.0024732699 0.0037303483 -211.98848 0 746200 -211.98848 -211.98848 0.00058922369 0.00075496159 0.00023918096 0.0007735285 -211.98848 0 746285 -211.98848 -211.98848 -1.834494e-05 -1.6332461e-05 -1.1474834e-05 -2.7227524e-05 -211.98848 0 Loop time of 24.4408 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.986513121 -211.988479927 -211.988479927 Force two-norm initial, final = 0.541372 1.1351e-07 Force max component initial, final = 0.484731 8.54228e-08 Final line search alpha, max atom move = 1 8.54228e-08 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.522 | 21.522 | 21.522 | 0.0 | 88.06 Neigh | 1.635 | 1.635 | 1.635 | 0.0 | 6.69 Comm | 0.37421 | 0.37421 | 0.37421 | 0.0 | 1.53 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.01 Other | | 0.9074 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 746285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746285 -212.05789 -212.05789 -29.439685 71.189935 11.542543 -171.05153 -212.05789 0 746300 -212.05981 -212.05981 -30.554734 -4.0015874 -15.43379 -72.228823 -212.05981 0 746400 -212.06025 -212.06025 -0.10898407 0.54343591 0.95406308 -1.8244512 -212.06025 0 746500 -212.06027 -212.06027 0.0028046506 0.32342178 -0.13661512 -0.17839271 -212.06027 0 746600 -212.06027 -212.06027 -0.0286641 -0.018092713 -0.39795612 0.33005653 -212.06027 0 746700 -212.06027 -212.06027 0.019147906 -0.096086717 0.069428151 0.084102282 -212.06027 0 746800 -212.06027 -212.06027 0.0006598558 -0.00083942886 0.00084881016 0.0019701861 -212.06027 0 746861 -212.06027 -212.06027 0.0015707071 0.0011838008 0.002569189 0.00095913164 -212.06027 0 Loop time of 18.5973 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 = -212.057887533 -212.060271403 -212.060271403 Force two-norm initial, final = 0.592783 9.98269e-06 Force max component initial, final = 0.536444 8.056e-06 Final line search alpha, max atom move = 1 8.056e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.916 | 16.916 | 16.916 | 0.0 | 90.96 Neigh | 0.65154 | 0.65154 | 0.65154 | 0.0 | 3.50 Comm | 0.39124 | 0.39124 | 0.39124 | 0.0 | 2.10 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 0.637 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 746861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746861 -212.13277 -212.13277 -31.298893 68.996943 13.825479 -176.7191 -212.13277 0 746900 -212.13517 -212.13517 1.0084595 -0.70307219 4.2222751 -0.49382456 -212.13517 0 747000 -212.13537 -212.13537 -1.4151919 -1.0894668 -0.3031638 -2.852945 -212.13537 0 747100 -212.13539 -212.13539 0.23198542 1.2351146 0.41450452 -0.95366291 -212.13539 0 747200 -212.13539 -212.13539 -0.10648395 -0.17607128 0.0096341279 -0.1530147 -212.13539 0 747300 -212.13539 -212.13539 -3.254386e-05 -8.3198895e-05 2.142891e-05 -3.5861593e-05 -212.13539 0 747400 -212.13539 -212.13539 -1.0142871e-06 3.7339473e-07 3.0238784e-06 -6.4401345e-06 -212.13539 0 747500 -212.13539 -212.13539 6.2081529e-08 1.3854923e-09 1.1430247e-07 7.0556622e-08 -212.13539 0 747541 -212.13539 -212.13539 2.5585317e-08 -1.5481078e-07 8.6885438e-08 1.4468129e-07 -212.13539 0 Loop time of 22.0599 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 = -212.132770739 -212.135389915 -212.135389915 Force two-norm initial, final = 0.607636 7.21529e-10 Force max component initial, final = 0.554087 4.85141e-10 Final line search alpha, max atom move = 1 4.85141e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.686 | 19.686 | 19.686 | 0.0 | 89.24 Neigh | 1.0526 | 1.0526 | 1.0526 | 0.0 | 4.77 Comm | 0.41052 | 0.41052 | 0.41052 | 0.0 | 1.86 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.01 Other | | 0.9084 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747541 -212.20772 -212.20772 -30.941284 62.14201 19.327322 -174.29318 -212.20772 0 747600 -212.21028 -212.21028 6.4937308 11.548531 -0.44239142 8.3750526 -212.21028 0 747700 -212.21035 -212.21035 0.33823878 0.071224883 0.49039113 0.45310032 -212.21035 0 747800 -212.21035 -212.21035 0.014978048 0.10401903 -0.11437314 0.055288259 -212.21035 0 747900 -212.21035 -212.21035 -0.011804377 -0.032096268 -0.00010276833 -0.0032140953 -212.21035 0 748000 -212.21035 -212.21035 0.026845126 0.015725674 0.034377199 0.030432506 -212.21035 0 748100 -212.21035 -212.21035 0.0046620964 0.0049997203 0.0052944082 0.0036921607 -212.21035 0 748200 -212.21035 -212.21035 -0.00019603431 -0.00049067278 -0.00037706445 0.0002796343 -212.21035 0 748300 -212.21035 -212.21035 -2.1948491e-06 -3.9195812e-05 1.3740209e-05 1.8871055e-05 -212.21035 0 748400 -212.21035 -212.21035 -5.1987639e-08 1.1047485e-08 3.1140186e-08 -1.9815059e-07 -212.21035 0 748500 -212.21035 -212.21035 -2.7146302e-09 -7.4067215e-09 -4.2930534e-09 3.5558842e-09 -212.21035 0 748600 -212.21035 -212.21035 1.892242e-09 -3.0806226e-09 2.6885487e-09 6.0688e-09 -212.21035 0 748682 -212.21035 -212.21035 -4.1788839e-10 -3.3264042e-10 -7.9378924e-10 -1.2723551e-10 -212.21035 0 Loop time of 35.4902 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 = -212.207720728 -212.210349266 -212.210349266 Force two-norm initial, final = 0.594566 3.22475e-12 Force max component initial, final = 0.546348 2.48774e-12 Final line search alpha, max atom move = 1 2.48774e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.713 | 32.713 | 32.713 | 0.0 | 92.17 Neigh | 0.69341 | 0.69341 | 0.69341 | 0.0 | 1.95 Comm | 0.67128 | 0.67128 | 0.67128 | 0.0 | 1.89 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.023766 | 0.023766 | 0.023766 | 0.0 | 0.07 Other | | 1.388 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 748682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748682 -212.27878 -212.27878 -29.361929 48.826754 24.110916 -161.02346 -212.27878 0 748700 -212.2806 -212.2806 26.451942 38.666879 8.2310015 32.457945 -212.2806 0 748800 -212.28105 -212.28105 0.7639404 0.89286051 1.2278041 0.1711566 -212.28105 0 748900 -212.28113 -212.28113 -0.12977406 -0.0307042 0.030111448 -0.38872944 -212.28113 0 749000 -212.28113 -212.28113 -0.18943621 -0.067341581 0.1788695 -0.67983655 -212.28113 0 749100 -212.28113 -212.28113 0.070305528 -0.016941191 -0.0066334108 0.23449119 -212.28113 0 749200 -212.28113 -212.28113 0.089801088 0.16561881 0.13315215 -0.029367695 -212.28113 0 749300 -212.28113 -212.28113 0.16308069 0.22639574 0.25745674 0.0053896004 -212.28113 0 749400 -212.28113 -212.28113 0.019064064 -0.06276559 0.058801021 0.06115676 -212.28113 0 749500 -212.28113 -212.28113 -0.001128443 -0.0027007548 0.00050668115 -0.0011912553 -212.28113 0 749600 -212.28113 -212.28113 -3.6121629e-05 -9.6020142e-06 -6.4600127e-05 -3.4162747e-05 -212.28113 0 749700 -212.28113 -212.28113 -3.3625319e-07 -5.9221293e-07 6.9430311e-07 -1.1108498e-06 -212.28113 0 749755 -212.28113 -212.28113 4.8466958e-08 6.453368e-08 3.8772703e-08 4.2094491e-08 -212.28113 0 Loop time of 34.1104 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 = -212.278779169 -212.281128299 -212.281128299 Force two-norm initial, final = 0.543747 2.93268e-10 Force max component initial, final = 0.504632 2.0215e-10 Final line search alpha, max atom move = 1 2.0215e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.543 | 30.543 | 30.543 | 0.0 | 89.54 Neigh | 1.4286 | 1.4286 | 1.4286 | 0.0 | 4.19 Comm | 0.70548 | 0.70548 | 0.70548 | 0.0 | 2.07 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.0028126 | 0.0028126 | 0.0028126 | 0.0 | 0.01 Other | | 1.43 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 749755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749755 -212.34171 -212.34171 -26.552498 31.575391 30.973183 -142.20607 -212.34171 0 749800 -212.34343 -212.34343 0.86660722 13.397057 7.5156673 -18.312903 -212.34343 0 749900 -212.34355 -212.34355 -0.13282091 -0.12426609 -0.14542938 -0.12876726 -212.34355 0 750000 -212.34355 -212.34355 0.038657033 0.053704607 0.0249123 0.037354191 -212.34355 0 750100 -212.34355 -212.34355 0.00070141977 0.01508151 0.0024016587 -0.01537891 -212.34355 0 750200 -212.34355 -212.34355 9.2429218e-05 0.00015388073 0.00013511899 -1.1712069e-05 -212.34355 0 750300 -212.34355 -212.34355 1.9559589e-09 1.5866658e-07 2.6787496e-08 -1.795862e-07 -212.34355 0 750400 -212.34355 -212.34355 -1.4591704e-08 2.1071822e-08 1.487466e-08 -7.9721594e-08 -212.34355 0 750500 -212.34355 -212.34355 -1.527786e-09 -2.3103593e-09 4.1327704e-10 -2.6862757e-09 -212.34355 0 750512 -212.34355 -212.34355 3.5547691e-10 6.3120052e-10 3.1390289e-10 1.2132732e-10 -212.34355 0 Loop time of 23.6399 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 = -212.341712822 -212.343547878 -212.343547878 Force two-norm initial, final = 0.476405 2.84167e-12 Force max component initial, final = 0.445561 1.97699e-12 Final line search alpha, max atom move = 1 1.97699e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.508 | 21.508 | 21.508 | 0.0 | 90.98 Neigh | 0.63612 | 0.63612 | 0.63612 | 0.0 | 2.69 Comm | 0.36257 | 0.36257 | 0.36257 | 0.0 | 1.53 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 1.131 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 750512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750512 -212.39233 -212.39233 -20.511016 13.326327 39.694555 -114.55393 -212.39233 0 750600 -212.39346 -212.39346 -2.9920304 -0.61535808 -7.0692717 -1.2914613 -212.39346 0 750700 -212.39354 -212.39354 0.6386886 0.23270851 1.1776519 0.50570535 -212.39354 0 750800 -212.39354 -212.39354 0.73269638 0.46289786 0.92475368 0.81043759 -212.39354 0 750900 -212.39355 -212.39355 -0.064702649 -0.050170685 -0.11907634 -0.024860918 -212.39355 0 751000 -212.39355 -212.39355 -0.089184473 -0.090461294 -0.24471788 0.067625757 -212.39355 0 751100 -212.39355 -212.39355 0.038031931 0.027814214 0.026078671 0.060202907 -212.39355 0 751200 -212.39355 -212.39355 0.038713933 0.036890578 0.064556636 0.014694583 -212.39355 0 751300 -212.39355 -212.39355 -0.011520736 -0.02903788 0.0067999181 -0.012324246 -212.39355 0 751358 -212.39355 -212.39355 -0.00037529845 -0.00045099971 -0.00011184608 -0.00056304957 -212.39355 0 Loop time of 26.9964 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.392333821 -212.393548059 -212.393548059 Force two-norm initial, final = 0.389823 9.07494e-06 Force max component initial, final = 0.358856 2.79813e-06 Final line search alpha, max atom move = 1 2.79813e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.429 | 24.429 | 24.429 | 0.0 | 90.49 Neigh | 1.0481 | 1.0481 | 1.0481 | 0.0 | 3.88 Comm | 0.45363 | 0.45363 | 0.45363 | 0.0 | 1.68 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 0.01 Other | | 1.063 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 751358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751358 -212.42758 -212.42758 -13.74802 -9.8168564 47.268036 -78.695241 -212.42758 0 751400 -212.42808 -212.42808 -2.9069773 -0.77997824 -7.8453143 -0.095639406 -212.42808 0 751500 -212.42816 -212.42816 0.17633894 0.11889766 1.0231494 -0.61303026 -212.42816 0 751600 -212.42816 -212.42816 0.44499079 0.6934282 0.64175518 -0.00021101708 -212.42816 0 751700 -212.42816 -212.42816 -0.24336559 0.29735769 -0.40374921 -0.62370526 -212.42816 0 751800 -212.42817 -212.42817 -0.011461748 -0.0099158844 0.0044345294 -0.02890389 -212.42817 0 751900 -212.42817 -212.42817 0.0058781477 0.0035067292 0.0077948139 0.0063329 -212.42817 0 752000 -212.42817 -212.42817 -0.00042481885 0.00022069736 -0.00057571226 -0.00091944165 -212.42817 0 752100 -212.42817 -212.42817 3.865625e-07 1.7223551e-05 -2.0566908e-05 4.5030449e-06 -212.42817 0 752200 -212.42817 -212.42817 7.9384718e-07 4.2561512e-06 -1.6781362e-06 -1.9647345e-07 -212.42817 0 752300 -212.42817 -212.42817 -1.5940671e-07 -1.7785551e-07 -1.5045826e-07 -1.4990638e-07 -212.42817 0 752400 -212.42817 -212.42817 -2.7561984e-10 -2.0725119e-09 4.464005e-09 -3.2183526e-09 -212.42817 0 752420 -212.42817 -212.42817 2.4209279e-09 1.8935789e-09 2.7235053e-09 2.6456995e-09 -212.42817 0 Loop time of 33.0421 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 = -212.427578043 -212.428165367 -212.428165367 Force two-norm initial, final = 0.29414 1.69648e-11 Force max component initial, final = 0.246487 8.52827e-12 Final line search alpha, max atom move = 1 8.52827e-12 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.371 | 30.371 | 30.371 | 0.0 | 91.92 Neigh | 0.68172 | 0.68172 | 0.68172 | 0.0 | 2.06 Comm | 0.43564 | 0.43564 | 0.43564 | 0.0 | 1.32 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.022945 | 0.022945 | 0.022945 | 0.0 | 0.07 Other | | 1.53 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 752420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752420 -212.44565 -212.44565 -4.6977912 -31.329462 51.708674 -34.472586 -212.44565 0 752500 -212.44581 -212.44581 0.014601337 -0.38610831 0.55284884 -0.12293651 -212.44581 0 752600 -212.44582 -212.44582 -0.1940012 0.74655287 -0.27971846 -1.048838 -212.44582 0 752700 -212.44582 -212.44582 0.21789957 0.06677343 0.63061194 -0.043686662 -212.44582 0 752800 -212.44582 -212.44582 -0.026721413 -0.054098638 0.023640966 -0.049706567 -212.44582 0 752900 -212.44582 -212.44582 0.0033552369 0.014953566 0.0046741926 -0.0095620475 -212.44582 0 753000 -212.44582 -212.44582 0.00016153438 0.00075873219 -0.0031231393 0.0028490103 -212.44582 0 753100 -212.44582 -212.44582 -0.0021129494 0.0091910091 -0.0011277945 -0.014402063 -212.44582 0 753200 -212.44582 -212.44582 -0.0016746304 -0.00061540537 -0.0052239465 0.00081546053 -212.44582 0 753300 -212.44582 -212.44582 -4.3318333e-07 -6.39236e-07 -3.784092e-07 -2.819048e-07 -212.44582 0 753337 -212.44582 -212.44582 -6.3303795e-09 1.3011791e-09 -3.6479741e-09 -1.6644344e-08 -212.44582 0 Loop time of 28.0314 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 = -212.445648329 -212.445816225 -212.445816225 Force two-norm initial, final = 0.21977 1.82065e-10 Force max component initial, final = 0.161946 5.21321e-11 Final line search alpha, max atom move = 1 5.21321e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.121 | 26.121 | 26.121 | 0.0 | 93.18 Neigh | 0.32926 | 0.32926 | 0.32926 | 0.0 | 1.17 Comm | 0.32849 | 0.32849 | 0.32849 | 0.0 | 1.17 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.01 Other | | 1.25 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 753337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753337 -212.44686 -212.44686 -1.5978517 -57.403291 56.640404 -4.0306681 -212.44686 0 753400 -212.44692 -212.44692 -0.47890913 0.24516576 -0.44055508 -1.2413381 -212.44692 0 753500 -212.44692 -212.44692 0.077562441 -0.27708103 0.21845592 0.29131243 -212.44692 0 753600 -212.44692 -212.44692 0.14024974 0.30603571 -0.015212351 0.12992585 -212.44692 0 753700 -212.44692 -212.44692 -0.010688611 -0.19118904 -0.061565718 0.22068892 -212.44692 0 753800 -212.44692 -212.44692 0.01211231 0.00034788836 0.0090441902 0.026944853 -212.44692 0 753857 -212.44692 -212.44692 0.00038924881 -0.00034596496 0.00066248685 0.00085122454 -212.44692 0 Loop time of 15.8599 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.446864723 -212.446919656 -212.446919656 Force two-norm initial, final = 0.252972 3.69605e-06 Force max component initial, final = 0.179776 2.66587e-06 Final line search alpha, max atom move = 1 2.66587e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.96 | 14.96 | 14.96 | 0.0 | 94.32 Neigh | 0.0086145 | 0.0086145 | 0.0086145 | 0.0 | 0.05 Comm | 0.17466 | 0.17466 | 0.17466 | 0.0 | 1.10 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.01 Other | | 0.7154 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 753857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753857 -212.43343 -212.43343 4.9915921 -73.962531 57.91708 31.020228 -212.43343 0 753900 -212.43358 -212.43358 -0.074871604 0.69748692 -0.48344919 -0.43865255 -212.43358 0 754000 -212.43359 -212.43359 -0.78796758 -0.1681049 -1.281451 -0.91434686 -212.43359 0 754100 -212.43359 -212.43359 0.34678611 0.007260178 0.18225185 0.85084631 -212.43359 0 754200 -212.43359 -212.43359 -0.49094175 -0.52510527 -0.53585949 -0.4118605 -212.43359 0 754300 -212.43359 -212.43359 -0.014218398 0.019975214 -0.023827432 -0.038802975 -212.43359 0 754400 -212.43359 -212.43359 0.0014617677 0.00060665204 -0.0012214407 0.0050000918 -212.43359 0 754500 -212.43359 -212.43359 -0.0057286539 -0.0049964875 -0.0011363142 -0.01105316 -212.43359 0 754600 -212.43359 -212.43359 3.6049852e-05 -0.001615823 0.0017532962 -2.9323644e-05 -212.43359 0 754700 -212.43359 -212.43359 5.4647341e-06 6.5647402e-06 -2.5082179e-06 1.233768e-05 -212.43359 0 754800 -212.43359 -212.43359 -2.1771805e-06 -6.5460831e-06 -5.6993728e-06 5.7139145e-06 -212.43359 0 754900 -212.43359 -212.43359 -5.3710701e-08 -4.984999e-08 -1.3364923e-08 -9.791719e-08 -212.43359 0 755000 -212.43359 -212.43359 -6.9438357e-09 -8.3856842e-09 -7.0928226e-09 -5.3530004e-09 -212.43359 0 Loop time of 35.0615 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 = -212.433431079 -212.433590296 -212.433590296 Force two-norm initial, final = 0.310588 3.97261e-11 Force max component initial, final = 0.231634 2.62718e-11 Final line search alpha, max atom move = 1 2.62718e-11 Iterations, force evaluations = 1143 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.964 | 32.964 | 32.964 | 0.0 | 94.02 Neigh | 0.19279 | 0.19279 | 0.19279 | 0.0 | 0.55 Comm | 0.44177 | 0.44177 | 0.44177 | 0.0 | 1.26 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.039715 | 0.039715 | 0.039715 | 0.0 | 0.11 Other | | 1.423 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 755000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755000 -212.40896 -212.40896 6.9940806 -89.124491 57.631099 52.475633 -212.40896 0 755100 -212.40929 -212.40929 -1.574565 -1.5837739 -1.6617123 -1.4782086 -212.40929 0 755200 -212.4093 -212.4093 -0.69061392 -0.63223816 -1.2689277 -0.17067588 -212.4093 0 755300 -212.40931 -212.40931 0.079711993 -0.45430603 0.089905841 0.60353616 -212.40931 0 755400 -212.40931 -212.40931 -0.0070589377 -0.019818063 -0.0052698355 0.0039110856 -212.40931 0 755500 -212.40931 -212.40931 -0.041596079 -0.05348374 -0.069967823 -0.001336674 -212.40931 0 755600 -212.40931 -212.40931 0.0014621112 0.0033426412 3.8460367e-05 0.001005232 -212.40931 0 755700 -212.40931 -212.40931 -8.3507611e-05 -8.4531461e-05 7.7793994e-05 -0.00024378537 -212.40931 0 755800 -212.40931 -212.40931 -1.3950526e-09 -7.7276324e-09 -1.1597393e-08 1.5139867e-08 -212.40931 0 755900 -212.40931 -212.40931 1.2706292e-10 1.8265542e-10 -1.7919535e-09 1.9904868e-09 -212.40931 0 756000 -212.40931 -212.40931 -1.0857009e-09 -4.2726614e-10 -1.8023143e-09 -1.0275222e-09 -212.40931 0 756058 -212.40931 -212.40931 -8.3456798e-11 -2.439656e-11 8.7620739e-13 -2.2685004e-10 -212.40931 0 Loop time of 32.6123 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 = -212.4089608 -212.409311321 -212.409311321 Force two-norm initial, final = 0.372799 1.11093e-12 Force max component initial, final = 0.279129 7.10397e-13 Final line search alpha, max atom move = 1 7.10397e-13 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.479 | 30.479 | 30.479 | 0.0 | 93.46 Neigh | 0.20852 | 0.20852 | 0.20852 | 0.0 | 0.64 Comm | 0.45579 | 0.45579 | 0.45579 | 0.0 | 1.40 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0025067 | 0.0025067 | 0.0025067 | 0.0 | 0.01 Other | | 1.466 | | | 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: 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 = 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 : 756058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756058 -212.3776 -212.3776 12.350111 -91.575868 58.032568 70.593634 -212.3776 0 756100 -212.37812 -212.37812 0.35118903 0.023425773 0.57891243 0.45122889 -212.37812 0 756200 -212.37814 -212.37814 0.09848651 0.49394139 -0.10469853 -0.093783331 -212.37814 0 756300 -212.37815 -212.37815 -0.017135481 -0.15178286 0.30969839 -0.20932198 -212.37815 0 756400 -212.37815 -212.37815 -0.078826292 -0.052315065 -0.20158134 0.01741753 -212.37815 0 756500 -212.37815 -212.37815 -0.0065999563 -0.0027384347 0.0035433618 -0.020604796 -212.37815 0 756600 -212.37815 -212.37815 -0.00091664996 -0.0026611589 -0.0019637639 0.0018749729 -212.37815 0 756700 -212.37815 -212.37815 0.0018048973 0.0020643356 0.0019294642 0.0014208921 -212.37815 0 756709 -212.37815 -212.37815 -0.0011583112 -0.0017497258 0.0014649266 -0.0031901344 -212.37815 0 Loop time of 20.2417 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 = -212.377604229 -212.378145179 -212.378145179 Force two-norm initial, final = 0.40824 1.24238e-05 Force max component initial, final = 0.286821 9.99046e-06 Final line search alpha, max atom move = 1 9.99046e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.961 | 18.961 | 18.961 | 0.0 | 93.67 Neigh | 0.25051 | 0.25051 | 0.25051 | 0.0 | 1.24 Comm | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.80 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.01 Other | | 0.6639 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 756709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756709 -212.34363 -212.34363 14.297618 -88.545844 53.703952 77.734748 -212.34363 0 756800 -212.34423 -212.34423 0.9223712 -1.1028736 2.8355288 1.0344584 -212.34423 0 756900 -212.34424 -212.34424 0.044588692 -0.6266465 0.041023738 0.71938884 -212.34424 0 757000 -212.34424 -212.34424 -0.29538781 -0.044430842 -0.58149081 -0.26024177 -212.34424 0 757100 -212.34424 -212.34424 -0.27816071 0.022026164 -0.47906905 -0.37743923 -212.34424 0 757200 -212.34424 -212.34424 -0.029039655 -0.018571872 -0.029110735 -0.039436359 -212.34424 0 757300 -212.34424 -212.34424 0.014398599 0.035811398 0.0017128374 0.0056715628 -212.34424 0 757400 -212.34424 -212.34424 -0.0006085303 -0.0020748396 -0.0018014566 0.0020507053 -212.34424 0 757500 -212.34424 -212.34424 0.00012221532 0.00015117323 0.00012779129 8.7681445e-05 -212.34424 0 757600 -212.34424 -212.34424 6.2853012e-07 -1.1335234e-06 1.1964518e-06 1.822662e-06 -212.34424 0 757700 -212.34424 -212.34424 -2.5025424e-09 -4.9610953e-09 1.4594819e-08 -1.7141351e-08 -212.34424 0 757800 -212.34424 -212.34424 1.8910217e-09 3.7188378e-09 4.9822832e-09 -3.0280558e-09 -212.34424 0 757900 -212.34424 -212.34424 -6.052293e-10 5.2920594e-10 -2.1819481e-09 -1.6294572e-10 -212.34424 0 757963 -212.34424 -212.34424 -1.2550016e-09 -8.7055648e-10 -1.3246574e-09 -1.5697909e-09 -212.34424 0 Loop time of 38.7736 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.343627224 -212.344241715 -212.344241715 Force two-norm initial, final = 0.409242 7.26048e-12 Force max component initial, final = 0.277354 4.91648e-12 Final line search alpha, max atom move = 1 4.91648e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.657 | 35.657 | 35.657 | 0.0 | 91.96 Neigh | 0.85849 | 0.85849 | 0.85849 | 0.0 | 2.21 Comm | 0.49028 | 0.49028 | 0.49028 | 0.0 | 1.26 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.02362 | 0.02362 | 0.02362 | 0.0 | 0.06 Other | | 1.744 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 757963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757963 -212.31061 -212.31061 17.840691 -79.293796 47.806497 85.009372 -212.31061 0 758000 -212.31116 -212.31116 5.9740205 0.63575037 10.732407 6.5539044 -212.31116 0 758100 -212.31122 -212.31122 0.41014355 -0.36536417 0.27126047 1.3245344 -212.31122 0 758200 -212.31122 -212.31122 0.1901973 0.55276083 0.0051484254 0.012682637 -212.31122 0 758300 -212.31122 -212.31122 -0.10754212 -0.29954695 0.36273426 -0.38581366 -212.31122 0 758400 -212.31122 -212.31122 -0.076721294 0.052083454 -0.090080815 -0.19216652 -212.31122 0 758500 -212.31122 -212.31122 -0.00011337301 -0.00013316986 -0.00051855786 0.00031160868 -212.31122 0 758600 -212.31122 -212.31122 -2.3144108e-05 -2.7806622e-05 -1.7996067e-05 -2.3629635e-05 -212.31122 0 758700 -212.31122 -212.31122 -5.1342116e-06 -5.3211166e-06 -4.9708242e-06 -5.1106938e-06 -212.31122 0 758800 -212.31122 -212.31122 -2.532204e-09 -8.1594876e-10 4.6023333e-09 -1.1382996e-08 -212.31122 0 758826 -212.31122 -212.31122 3.733596e-09 2.4745052e-09 -8.9735962e-09 1.7699879e-08 -212.31122 0 Loop time of 26.8652 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.31061479 -212.311223415 -212.311223415 Force two-norm initial, final = 0.397387 6.28281e-11 Force max component initial, final = 0.266301 5.54403e-11 Final line search alpha, max atom move = 1 5.54403e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.665 | 24.665 | 24.665 | 0.0 | 91.81 Neigh | 0.58243 | 0.58243 | 0.58243 | 0.0 | 2.17 Comm | 0.61452 | 0.61452 | 0.61452 | 0.0 | 2.29 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.022661 | 0.022661 | 0.022661 | 0.0 | 0.08 Other | | 0.9806 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 68 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 : 758826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758826 -212.28162 -212.28162 11.492823 -69.009806 36.466421 67.021853 -212.28162 0 758900 -212.28206 -212.28206 1.4518153 2.3476543 -0.90402652 2.9118182 -212.28206 0 759000 -212.28206 -212.28206 0.29247236 0.47728288 0.42147193 -0.021337747 -212.28206 0 759100 -212.28206 -212.28206 0.072527019 -0.036021352 0.12716594 0.12643647 -212.28206 0 759200 -212.28206 -212.28206 -0.011746431 -0.017890885 -0.00031982281 -0.017028586 -212.28206 0 759300 -212.28206 -212.28206 0.00077796248 -0.0027667166 -0.0080223766 0.013122981 -212.28206 0 759400 -212.28206 -212.28206 -0.0034448723 -0.0050612995 -0.0036367305 -0.0016365869 -212.28206 0 759500 -212.28206 -212.28206 0.00070064018 -0.00088296743 0.000853035 0.002131853 -212.28206 0 759596 -212.28206 -212.28206 1.2513371e-05 4.0539137e-06 -7.3595668e-05 0.00010708187 -212.28206 0 Loop time of 23.7561 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.281615286 -212.28206479 -212.28206479 Force two-norm initial, final = 0.325695 8.81706e-07 Force max component initial, final = 0.216205 3.35449e-07 Final line search alpha, max atom move = 1 3.35449e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.21 | 22.21 | 22.21 | 0.0 | 93.49 Neigh | 0.34472 | 0.34472 | 0.34472 | 0.0 | 1.45 Comm | 0.28342 | 0.28342 | 0.28342 | 0.0 | 1.19 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.01 Other | | 0.9152 | | | 3.85 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: 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 = 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 : 759596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759596 -212.25886 -212.25886 7.9839748 -52.856571 25.829122 50.979373 -212.25886 0 759600 -212.25903 -212.25903 -8.3380517 -15.8521 -32.675734 23.513679 -212.25903 0 759700 -212.25911 -212.25911 -0.93162486 -0.026574544 -1.3694658 -1.3988342 -212.25911 0 759800 -212.25912 -212.25912 -0.40809867 -0.56814381 -0.60734596 -0.048806232 -212.25912 0 759900 -212.25912 -212.25912 0.150227 0.24548883 0.1368087 0.068383466 -212.25912 0 760000 -212.25912 -212.25912 -0.047825074 -0.013573715 0.12656582 -0.25646732 -212.25912 0 760100 -212.25912 -212.25912 0.0053984557 0.0043230558 0.0073347433 0.004537568 -212.25912 0 760200 -212.25912 -212.25912 0.00016267376 0.00024235521 4.9368204e-05 0.00019629788 -212.25912 0 760300 -212.25912 -212.25912 2.5792762e-07 3.7360591e-05 -4.9936107e-05 1.3349299e-05 -212.25912 0 760400 -212.25912 -212.25912 1.1411067e-07 1.3459327e-07 1.1157361e-07 9.6165138e-08 -212.25912 0 760460 -212.25912 -212.25912 1.8003392e-09 1.511976e-09 -3.9000495e-10 4.2790465e-09 -212.25912 0 Loop time of 26.7998 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 = -212.258856645 -212.259118118 -212.259118118 Force two-norm initial, final = 0.246677 1.80649e-11 Force max component initial, final = 0.165613 1.34063e-11 Final line search alpha, max atom move = 1 1.34063e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.86 | 24.86 | 24.86 | 0.0 | 92.76 Neigh | 0.5236 | 0.5236 | 0.5236 | 0.0 | 1.95 Comm | 0.39086 | 0.39086 | 0.39086 | 0.0 | 1.46 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 0.01 Other | | 1.022 | | | 3.81 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: 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 = 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 : 760460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760460 -212.24386 -212.24386 8.1066408 -29.646135 16.889433 37.076624 -212.24386 0 760500 -212.24398 -212.24398 0.11036753 0.14139428 0.037245614 0.15246271 -212.24398 0 760600 -212.24398 -212.24398 -0.093262585 -0.16551474 -0.23892872 0.12465571 -212.24398 0 760700 -212.24398 -212.24398 -0.19273774 -0.1126211 -0.35184299 -0.11374913 -212.24398 0 760800 -212.24398 -212.24398 -0.0023237632 -0.00080668329 -0.0020942411 -0.0040703653 -212.24398 0 760900 -212.24398 -212.24398 6.366146e-06 0.00036235448 -0.00023490603 -0.00010835001 -212.24398 0 761000 -212.24398 -212.24398 5.6878294e-07 3.8853513e-07 5.4465329e-07 7.7316039e-07 -212.24398 0 761047 -212.24398 -212.24398 -6.6961519e-10 3.5680773e-09 1.586916e-09 -7.1638388e-09 -212.24398 0 Loop time of 18.1094 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 = -212.243863203 -212.243984276 -212.243984276 Force two-norm initial, final = 0.159819 3.34697e-11 Force max component initial, final = 0.116177 2.24464e-11 Final line search alpha, max atom move = 1 2.24464e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.029 | 17.029 | 17.029 | 0.0 | 94.03 Neigh | 0.15685 | 0.15685 | 0.15685 | 0.0 | 0.87 Comm | 0.19123 | 0.19123 | 0.19123 | 0.0 | 1.06 Output | 0.02056 | 0.02056 | 0.02056 | 0.0 | 0.11 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 0.7105 | | | 3.92 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: 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 = 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 : 761047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761047 -212.23771 -212.23771 4.2182435 -10.118003 6.8218734 15.950861 -212.23771 0 761100 -212.23773 -212.23773 0.54669337 1.9616262 -0.1353354 -0.18621067 -212.23773 0 761200 -212.23774 -212.23774 0.11171305 -0.029859615 0.36317835 0.0018204172 -212.23774 0 761300 -212.23774 -212.23774 0.036942395 -0.026322454 0.14610112 -0.0089514792 -212.23774 0 761400 -212.23774 -212.23774 0.012268529 0.050814732 0.12167467 -0.13568381 -212.23774 0 761500 -212.23774 -212.23774 -0.0005346689 -0.00085413292 -0.0010043011 0.00025442736 -212.23774 0 761600 -212.23774 -212.23774 -1.6424739e-05 9.6298899e-06 -0.00012653503 6.7630925e-05 -212.23774 0 761653 -212.23774 -212.23774 5.0865411e-08 3.6845902e-07 3.564986e-07 -5.7236139e-07 -212.23774 0 Loop time of 18.3957 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.237711556 -212.237736108 -212.237736108 Force two-norm initial, final = 0.0639144 3.61703e-09 Force max component initial, final = 0.0499835 1.79353e-09 Final line search alpha, max atom move = 1 1.79353e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 93.49 Neigh | 0.068453 | 0.068453 | 0.068453 | 0.0 | 0.37 Comm | 0.29537 | 0.29537 | 0.29537 | 0.0 | 1.61 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.01 Other | | 0.8317 | | | 4.52 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: 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 : 761653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761653 -212.24075 -212.24075 -2.5334233 4.4396831 -4.1304914 -7.9094615 -212.24075 0 761700 -212.24076 -212.24076 0.48533814 1.180586 0.9927503 -0.71732194 -212.24076 0 761800 -212.24076 -212.24076 -0.0019383829 -0.0048672386 -0.007301574 0.0063536641 -212.24076 0 761900 -212.24076 -212.24076 -0.07158657 -0.041608964 -0.084867165 -0.08828358 -212.24076 0 762000 -212.24076 -212.24076 0.0017153713 0.0093460538 -0.0046745704 0.00047463053 -212.24076 0 762100 -212.24076 -212.24076 0.01168257 0.021397809 0.0073949993 0.0062549013 -212.24076 0 762200 -212.24076 -212.24076 0.0049938421 0.0069479725 -0.0063898479 0.014423402 -212.24076 0 762300 -212.24076 -212.24076 -0.0017389748 -0.0054700276 -0.0050443052 0.0052974084 -212.24076 0 762400 -212.24076 -212.24076 -0.00031988332 -0.00025387346 -0.00024235974 -0.00046341676 -212.24076 0 762500 -212.24076 -212.24076 -5.6966905e-06 -6.1997223e-06 -6.0313534e-06 -4.8589957e-06 -212.24076 0 762600 -212.24076 -212.24076 7.6295882e-09 -3.1145949e-09 -9.6144069e-09 3.5617766e-08 -212.24076 0 762700 -212.24076 -212.24076 2.668133e-09 1.337037e-09 3.8437091e-09 2.8236529e-09 -212.24076 0 762800 -212.24076 -212.24076 -9.0809149e-11 -8.9250235e-11 -3.1224329e-10 1.2906608e-10 -212.24076 0 762851 -212.24076 -212.24076 3.5242262e-10 -5.7086629e-11 1.8929075e-10 9.2506374e-10 -212.24076 0 Loop time of 36.3356 on 1 procs for 1198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.240753954 -212.240762271 -212.240762271 Force two-norm initial, final = 0.0318786 3.13678e-12 Force max component initial, final = 0.0247857 2.89887e-12 Final line search alpha, max atom move = 1 2.89887e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.237 | 34.237 | 34.237 | 0.0 | 94.22 Neigh | 0.0085671 | 0.0085671 | 0.0085671 | 0.0 | 0.02 Comm | 0.4215 | 0.4215 | 0.4215 | 0.0 | 1.16 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.019052 | 0.019052 | 0.019052 | 0.0 | 0.05 Other | | 1.649 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762851 -212.25285 -212.25285 -7.2780767 21.654768 -14.106842 -29.382156 -212.25285 0 762900 -212.25293 -212.25293 -0.1491922 -0.12207444 -0.12697851 -0.19852365 -212.25293 0 763000 -212.25293 -212.25293 0.021772848 0.070106618 -0.034492336 0.029704262 -212.25293 0 763100 -212.25293 -212.25293 -0.10267138 -0.11858855 0.041344526 -0.23077012 -212.25293 0 763200 -212.25293 -212.25293 -0.013538392 -0.033698651 0.021402138 -0.028318662 -212.25293 0 763300 -212.25293 -212.25293 -0.0006404327 0.0039322322 -0.0032761418 -0.0025773885 -212.25293 0 763400 -212.25293 -212.25293 9.9996141e-06 -0.0018192976 0.0011386411 0.00071065536 -212.25293 0 763500 -212.25293 -212.25293 -0.00010479897 0.0011944979 -0.00091718819 -0.00059170665 -212.25293 0 763600 -212.25293 -212.25293 -4.5346912e-08 -1.5176259e-05 1.147506e-05 3.5651576e-06 -212.25293 0 763700 -212.25293 -212.25293 3.7595932e-09 1.1349957e-08 3.4565718e-09 -3.5277489e-09 -212.25293 0 763800 -212.25293 -212.25293 7.1763406e-09 1.5731766e-08 8.5136028e-10 4.9458957e-09 -212.25293 0 763900 -212.25293 -212.25293 -1.7335453e-10 -7.7016453e-10 -6.4994965e-11 3.1509591e-10 -212.25293 0 763928 -212.25293 -212.25293 6.2674216e-11 4.1348141e-10 1.0935927e-10 -3.3481803e-10 -212.25293 0 Loop time of 32.7153 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.252854493 -212.252931386 -212.252931386 Force two-norm initial, final = 0.124155 2.17822e-12 Force max component initial, final = 0.0920728 1.29553e-12 Final line search alpha, max atom move = 1 1.29553e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.563 | 30.563 | 30.563 | 0.0 | 93.42 Neigh | 0.17257 | 0.17257 | 0.17257 | 0.0 | 0.53 Comm | 0.47908 | 0.47908 | 0.47908 | 0.0 | 1.46 Output | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.06 Modify | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 0.01 Other | | 1.477 | | | 4.52 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: 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 = 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 : 763928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763928 -212.27324 -212.27324 -10.463191 41.046185 -26.138864 -46.296893 -212.27324 0 764000 -212.27345 -212.27345 -0.082035443 -0.6806619 -0.095159725 0.5297153 -212.27345 0 764100 -212.27345 -212.27345 -0.085850444 0.15665186 -0.07981212 -0.33439107 -212.27345 0 764200 -212.27345 -212.27345 0.0033375125 -0.0028381714 -0.0093891546 0.022239863 -212.27345 0 764300 -212.27345 -212.27345 -0.00069610281 0.0019650945 0.00087783987 -0.0049312428 -212.27345 0 764400 -212.27345 -212.27345 -5.7284335e-05 -0.00040563942 -0.00056594787 0.00079973428 -212.27345 0 764500 -212.27345 -212.27345 -1.5302179e-06 3.8624984e-06 -6.2658159e-07 -7.8265704e-06 -212.27345 0 764600 -212.27345 -212.27345 -2.7156469e-09 -4.9608651e-09 1.1177818e-08 -1.4363894e-08 -212.27345 0 764700 -212.27345 -212.27345 -1.5716135e-09 -9.6025016e-10 -3.6839821e-09 -7.0608174e-11 -212.27345 0 764800 -212.27345 -212.27345 -2.492731e-10 -6.6623572e-10 1.8009022e-09 -1.8824858e-09 -212.27345 0 764900 -212.27345 -212.27345 -1.0713206e-09 -1.1284358e-09 -8.5702239e-10 -1.2285037e-09 -212.27345 0 764913 -212.27345 -212.27345 1.4104698e-10 -1.6268398e-10 3.4762121e-10 2.3820369e-10 -212.27345 0 Loop time of 30.0962 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 = -212.273240276 -212.27345052 -212.27345052 Force two-norm initial, final = 0.212905 1.55007e-12 Force max component initial, final = 0.14507 1.0893e-12 Final line search alpha, max atom move = 1 1.0893e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.105 | 28.105 | 28.105 | 0.0 | 93.38 Neigh | 0.20131 | 0.20131 | 0.20131 | 0.0 | 0.67 Comm | 0.5133 | 0.5133 | 0.5133 | 0.0 | 1.71 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0023565 | 0.0023565 | 0.0023565 | 0.0 | 0.01 Other | | 1.274 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 764913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764913 -212.30051 -212.30051 -12.202928 60.245779 -31.886415 -64.968147 -212.30051 0 765000 -212.30089 -212.30089 -0.030794626 -1.6369449 1.8964277 -0.35186669 -212.30089 0 765100 -212.3009 -212.3009 -0.16206591 -0.3012075 -0.34035608 0.15536586 -212.3009 0 765200 -212.3009 -212.3009 0.1247475 0.18830052 0.096145337 0.089796638 -212.3009 0 765300 -212.3009 -212.3009 -0.010011212 -0.0044697141 0.0079946768 -0.033558598 -212.3009 0 765400 -212.3009 -212.3009 0.00020737886 0.0048026425 -0.0028854871 -0.0012950188 -212.3009 0 765500 -212.3009 -212.3009 1.8532714e-06 1.9060458e-05 1.0560414e-05 -2.4061058e-05 -212.3009 0 765600 -212.3009 -212.3009 4.423047e-07 -4.9927193e-06 1.0162238e-05 -3.8426046e-06 -212.3009 0 765700 -212.3009 -212.3009 -1.5428064e-09 3.1005474e-08 -1.857917e-08 -1.7054723e-08 -212.3009 0 765800 -212.3009 -212.3009 1.2029269e-09 4.7705591e-09 -9.6182401e-10 -1.999543e-10 -212.3009 0 765894 -212.3009 -212.3009 -6.6290278e-11 -4.2680184e-11 -3.9236064e-11 -1.1695459e-10 -212.3009 0 Loop time of 30.3015 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 = -212.300514829 -212.300900534 -212.300900534 Force two-norm initial, final = 0.298098 9.58694e-13 Force max component initial, final = 0.20356 3.66481e-13 Final line search alpha, max atom move = 1 3.66481e-13 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.877 | 27.877 | 27.877 | 0.0 | 92.00 Neigh | 0.43841 | 0.43841 | 0.43841 | 0.0 | 1.45 Comm | 0.56881 | 0.56881 | 0.56881 | 0.0 | 1.88 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.022758 | 0.022758 | 0.022758 | 0.0 | 0.08 Other | | 1.394 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 765894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765894 -212.33262 -212.33262 -13.772927 73.33142 -40.456708 -74.193492 -212.33262 0 765900 -212.33297 -212.33297 -5.4885211 4.1310084 -2.3162802 -18.280292 -212.33297 0 766000 -212.33314 -212.33314 -0.034835945 -0.5358055 0.17476362 0.25653405 -212.33314 0 766100 -212.33315 -212.33315 -0.11620543 -0.20050553 0.22111019 -0.36922094 -212.33315 0 766200 -212.33315 -212.33315 0.10530991 0.088302567 -0.10446675 0.33209391 -212.33315 0 766300 -212.33315 -212.33315 -0.1009539 0.032552571 -0.12751539 -0.20789887 -212.33315 0 766400 -212.33315 -212.33315 -0.099895928 -0.021881615 -0.088072944 -0.18973323 -212.33315 0 766500 -212.33315 -212.33315 -0.045149892 -0.056111067 -0.082235937 0.0028973288 -212.33315 0 766600 -212.33315 -212.33315 0.13111937 0.13248235 0.14390666 0.11696909 -212.33315 0 766700 -212.33315 -212.33315 -1.5724954e-05 -1.6198245e-05 -1.3466782e-05 -1.7509833e-05 -212.33315 0 766800 -212.33315 -212.33315 7.0394434e-07 4.7035357e-06 -1.5493445e-06 -1.0423582e-06 -212.33315 0 766837 -212.33315 -212.33315 -4.1458465e-09 -1.6496138e-09 -6.0076804e-09 -4.7802454e-09 -212.33315 0 Loop time of 29.1705 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.332624846 -212.333146747 -212.333146747 Force two-norm initial, final = 0.354061 5.28812e-11 Force max component initial, final = 0.232445 1.88234e-11 Final line search alpha, max atom move = 1 1.88234e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.23 | 27.23 | 27.23 | 0.0 | 93.35 Neigh | 0.26202 | 0.26202 | 0.26202 | 0.0 | 0.90 Comm | 0.43992 | 0.43992 | 0.43992 | 0.0 | 1.51 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.022952 | 0.022952 | 0.022952 | 0.0 | 0.08 Other | | 1.215 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766837 -212.36678 -212.36678 -16.466405 80.126803 -48.879331 -80.646687 -212.36678 0 766900 -212.36738 -212.36738 0.13650912 -0.077335456 -0.32416159 0.8110244 -212.36738 0 767000 -212.36739 -212.36739 0.81161919 1.3986515 0.074521216 0.96168485 -212.36739 0 767100 -212.3674 -212.3674 -0.93030262 -0.86829062 -1.6425262 -0.28009104 -212.3674 0 767200 -212.3674 -212.3674 -0.004125541 -0.17813809 0.28666717 -0.1209057 -212.3674 0 767300 -212.3674 -212.3674 -0.020948679 -0.029525167 -0.015529995 -0.017790875 -212.3674 0 767400 -212.3674 -212.3674 -0.0035708981 0.017245096 -0.012234341 -0.015723449 -212.3674 0 767500 -212.3674 -212.3674 -0.0019132585 0.0055174472 -0.00015395847 -0.011103264 -212.3674 0 767600 -212.3674 -212.3674 -0.00017130428 5.0027218e-05 -0.00023990202 -0.00032403804 -212.3674 0 767700 -212.3674 -212.3674 -2.1856601e-07 -2.9856932e-06 -1.5996179e-06 3.9296131e-06 -212.3674 0 767800 -212.3674 -212.3674 -2.5504543e-08 -4.2124989e-07 2.9344e-07 5.1296263e-08 -212.3674 0 767900 -212.3674 -212.3674 4.3198595e-09 2.5883407e-09 7.5485841e-09 2.8226535e-09 -212.3674 0 767981 -212.3674 -212.3674 -5.4606435e-09 -7.609234e-11 -5.5154503e-09 -1.0790388e-08 -212.3674 0 Loop time of 35.6679 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.366778007 -212.367399485 -212.367399485 Force two-norm initial, final = 0.391266 3.84661e-11 Force max component initial, final = 0.252639 3.38068e-11 Final line search alpha, max atom move = 1 3.38068e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.202 | 33.202 | 33.202 | 0.0 | 93.09 Neigh | 0.60011 | 0.60011 | 0.60011 | 0.0 | 1.68 Comm | 0.4681 | 0.4681 | 0.4681 | 0.0 | 1.31 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.07 Other | | 1.374 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 64 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 : 767981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767981 -212.39959 -212.39959 -13.02457 86.008211 -53.689725 -71.392196 -212.39959 0 768000 -212.40008 -212.40008 -6.2302141 -22.733448 -6.4502292 10.493035 -212.40008 0 768100 -212.40015 -212.40015 -1.7686384 -1.8726554 -5.7648225 2.3315628 -212.40015 0 768200 -212.40015 -212.40015 0.013844146 0.0054520728 0.0254836 0.010596766 -212.40015 0 768300 -212.40015 -212.40015 -8.0025721e-05 0.00086460187 -0.0012419741 0.0001372951 -212.40015 0 768400 -212.40015 -212.40015 -0.0019547659 -0.0010719235 -0.0027858067 -0.0020065675 -212.40015 0 768500 -212.40015 -212.40015 3.1507173e-07 5.2394892e-07 1.1234935e-06 -7.0222727e-07 -212.40015 0 768600 -212.40015 -212.40015 -2.7005883e-06 -3.528678e-06 -1.7632603e-06 -2.8098265e-06 -212.40015 0 768700 -212.40015 -212.40015 -2.9935337e-07 -9.507926e-07 3.1251008e-07 -2.597776e-07 -212.40015 0 768800 -212.40015 -212.40015 1.5513921e-09 7.1748496e-09 3.6628171e-09 -6.1834904e-09 -212.40015 0 768900 -212.40015 -212.40015 2.3742355e-09 1.6955516e-09 4.0352115e-09 1.3919433e-09 -212.40015 0 768936 -212.40015 -212.40015 -6.945758e-10 -1.6001088e-09 6.6785778e-10 -1.1514764e-09 -212.40015 0 Loop time of 29.6139 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399592901 -212.400152897 -212.400152897 Force two-norm initial, final = 0.391686 8.31737e-12 Force max component initial, final = 0.269403 5.00974e-12 Final line search alpha, max atom move = 1 5.00974e-12 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.416 | 27.416 | 27.416 | 0.0 | 92.58 Neigh | 0.58796 | 0.58796 | 0.58796 | 0.0 | 1.99 Comm | 0.47522 | 0.47522 | 0.47522 | 0.0 | 1.60 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.039207 | 0.039207 | 0.039207 | 0.0 | 0.13 Other | | 1.095 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768936 -212.42698 -212.42698 -10.225119 87.000366 -57.012089 -60.663634 -212.42698 0 769000 -212.42739 -212.42739 -0.62178828 -1.3271049 1.6310043 -2.1692643 -212.42739 0 769100 -212.4274 -212.4274 -0.1326176 0.35121362 -0.16162136 -0.58744505 -212.4274 0 769200 -212.4274 -212.4274 -0.057609063 0.037941528 0.057980857 -0.26874958 -212.4274 0 769300 -212.4274 -212.4274 -0.13903466 0.17991987 -0.57464267 -0.022381171 -212.4274 0 769400 -212.4274 -212.4274 -0.016793857 0.020585178 -0.051208459 -0.019758291 -212.4274 0 769500 -212.4274 -212.4274 -0.025606 -0.040964117 -0.017733278 -0.018120606 -212.4274 0 769600 -212.4274 -212.4274 -0.0017957579 0.0028906592 -0.0020396508 -0.0062382821 -212.4274 0 769700 -212.4274 -212.4274 1.1600072e-07 -8.0519839e-05 9.8960725e-05 -1.8092883e-05 -212.4274 0 769800 -212.4274 -212.4274 -3.8425849e-09 1.0541169e-07 -7.0980383e-08 -4.5959059e-08 -212.4274 0 769900 -212.4274 -212.4274 -3.9193073e-09 8.849576e-09 -5.7538389e-09 -1.4853659e-08 -212.4274 0 769919 -212.4274 -212.4274 2.7775215e-09 4.423159e-09 8.3657279e-09 -4.4563224e-09 -212.4274 0 Loop time of 30.3684 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.426979436 -212.42740443 -212.42740443 Force two-norm initial, final = 0.379502 3.59905e-11 Force max component initial, final = 0.272488 2.62071e-11 Final line search alpha, max atom move = 1 2.62071e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.37 | 28.37 | 28.37 | 0.0 | 93.42 Neigh | 0.3424 | 0.3424 | 0.3424 | 0.0 | 1.13 Comm | 0.42194 | 0.42194 | 0.42194 | 0.0 | 1.39 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0023665 | 0.0023665 | 0.0023665 | 0.0 | 0.01 Other | | 1.232 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 769919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769919 -212.44484 -212.44484 -7.6960912 77.125424 -59.532742 -40.680956 -212.44484 0 770000 -212.44506 -212.44506 0.77505293 1.0291691 2.3063062 -1.0103165 -212.44506 0 770100 -212.44506 -212.44506 -0.35973043 -1.2205715 -0.27731365 0.41869385 -212.44506 0 770200 -212.44506 -212.44506 -0.28710972 0.018738101 -0.36157092 -0.51849633 -212.44506 0 770300 -212.44506 -212.44506 0.0022543081 -0.044706018 -0.035410894 0.086879837 -212.44506 0 770400 -212.44506 -212.44506 -0.049567194 -0.067009739 0.085648584 -0.16734043 -212.44506 0 770500 -212.44506 -212.44506 0.00057747627 0.033581183 -0.0014160682 -0.030432686 -212.44506 0 770600 -212.44506 -212.44506 -0.00020920944 -0.00022514763 0.00035321856 -0.00075569925 -212.44506 0 770642 -212.44506 -212.44506 -1.9114391e-06 -1.8386151e-05 1.4106432e-05 -1.4545982e-06 -212.44506 0 Loop time of 22.398 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.444836011 -212.445061372 -212.445061372 Force two-norm initial, final = 0.331856 3.50837e-07 Force max component initial, final = 0.241543 7.48934e-08 Final line search alpha, max atom move = 0.5 3.74467e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.676 | 20.676 | 20.676 | 0.0 | 92.31 Neigh | 0.44802 | 0.44802 | 0.44802 | 0.0 | 2.00 Comm | 0.23937 | 0.23937 | 0.23937 | 0.0 | 1.07 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.01 Other | | 1.032 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 770642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770642 -212.44941 -212.44941 -0.57430649 65.666611 -58.02555 -9.36398 -212.44941 0 770700 -212.44948 -212.44948 0.063071997 0.24258516 0.26703982 -0.32040898 -212.44948 0 770800 -212.44948 -212.44948 -0.014984356 0.10138264 0.052408307 -0.19874401 -212.44948 0 770900 -212.44948 -212.44948 0.010521136 -0.08746216 -0.03917841 0.15820398 -212.44948 0 771000 -212.44948 -212.44948 -0.026053705 0.0083605667 -0.11769628 0.031174603 -212.44948 0 771100 -212.44948 -212.44948 -0.00055155105 -0.00035691331 0.0001299586 -0.0014276984 -212.44948 0 771200 -212.44948 -212.44948 -0.0004656733 -0.00074182837 -0.00036879783 -0.00028639372 -212.44948 0 771300 -212.44948 -212.44948 -1.6997753e-06 1.6486201e-05 -1.2345704e-05 -9.2398229e-06 -212.44948 0 771400 -212.44948 -212.44948 -6.4690568e-06 -6.3274398e-06 2.8489209e-06 -1.5928652e-05 -212.44948 0 771500 -212.44948 -212.44948 -5.820838e-09 1.8152356e-08 3.4871557e-08 -7.0486427e-08 -212.44948 0 771527 -212.44948 -212.44948 5.6765654e-09 -9.7626215e-10 -4.0281095e-09 2.2034068e-08 -212.44948 0 Loop time of 26.9171 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.44940656 -212.449478681 -212.449478681 Force two-norm initial, final = 0.276153 7.03414e-11 Force max component initial, final = 0.205645 6.9005e-11 Final line search alpha, max atom move = 1 6.9005e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.343 | 25.343 | 25.343 | 0.0 | 94.15 Neigh | 0.082901 | 0.082901 | 0.082901 | 0.0 | 0.31 Comm | 0.52845 | 0.52845 | 0.52845 | 0.0 | 1.96 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0022399 | 0.0022399 | 0.0022399 | 0.0 | 0.01 Other | | 0.9601 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771527 -212.43785 -212.43785 4.2425718 45.904402 -55.688112 22.511425 -212.43785 0 771600 -212.43795 -212.43795 0.36614078 -0.4401506 0.74557538 0.79299755 -212.43795 0 771700 -212.43795 -212.43795 0.31296855 0.26881401 1.0293452 -0.35925357 -212.43795 0 771800 -212.43796 -212.43796 0.25672269 0.4236927 0.43987963 -0.093404257 -212.43796 0 771900 -212.43796 -212.43796 -0.028636754 -0.028909027 -0.038325008 -0.018676227 -212.43796 0 772000 -212.43796 -212.43796 -0.0032036658 -0.067454742 -0.0063613466 0.064205091 -212.43796 0 772100 -212.43796 -212.43796 -0.023454108 -0.035145858 -0.0096771228 -0.025539342 -212.43796 0 772200 -212.43796 -212.43796 -0.0021671742 -0.0013872303 -0.002522601 -0.0025916914 -212.43796 0 772217 -212.43796 -212.43796 0.00028642937 -0.00072984907 0.00016331672 0.0014258205 -212.43796 0 Loop time of 21.0289 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 = -212.437852918 -212.437956196 -212.437956196 Force two-norm initial, final = 0.237538 8.76563e-06 Force max component initial, final = 0.174395 4.465e-06 Final line search alpha, max atom move = 1 4.465e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.639 | 19.639 | 19.639 | 0.0 | 93.39 Neigh | 0.017044 | 0.017044 | 0.017044 | 0.0 | 0.08 Comm | 0.37525 | 0.37525 | 0.37525 | 0.0 | 1.78 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.01 Other | | 0.9962 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772217 -212.409 -212.409 12.760933 22.209756 -50.320804 66.393848 -212.409 0 772300 -212.40938 -212.40938 -1.2055959 -1.1848681 0.31826012 -2.7501796 -212.40938 0 772400 -212.40941 -212.40941 -0.18659751 -0.30920542 -0.15539243 -0.095194681 -212.40941 0 772500 -212.40941 -212.40941 -0.023952835 0.11477711 -0.064775539 -0.12186007 -212.40941 0 772600 -212.40941 -212.40941 -0.22621686 -0.24728471 -0.12909076 -0.3022751 -212.40941 0 772700 -212.40941 -212.40941 -0.02037018 -0.020174756 -0.023848182 -0.017087601 -212.40941 0 772800 -212.40941 -212.40941 0.00022357027 0.00075453576 0.00074812278 -0.00083194772 -212.40941 0 772900 -212.40941 -212.40941 -0.00054224792 -3.9828274e-05 0.00019645697 -0.0017833725 -212.40941 0 772935 -212.40941 -212.40941 -4.5359031e-06 -5.1821447e-06 -4.2860185e-06 -4.139546e-06 -212.40941 0 Loop time of 22.6485 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.408995357 -212.409412887 -212.409412887 Force two-norm initial, final = 0.273861 3.2477e-07 Force max component initial, final = 0.207927 7.6997e-08 Final line search alpha, max atom move = 0.5 3.84985e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.84 | 20.84 | 20.84 | 0.0 | 92.02 Neigh | 0.5764 | 0.5764 | 0.5764 | 0.0 | 2.54 Comm | 0.38942 | 0.38942 | 0.38942 | 0.0 | 1.72 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 0.8407 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 772935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772935 -212.36371 -212.36371 19.489303 -2.3493856 -44.115558 104.93285 -212.36371 0 773000 -212.36467 -212.36467 0.62104956 1.2401624 -0.0057040596 0.62869031 -212.36467 0 773100 -212.36472 -212.36472 0.81063049 0.77587858 0.72704983 0.92896305 -212.36472 0 773200 -212.36472 -212.36472 0.10462499 0.19615279 0.041227643 0.07649452 -212.36472 0 773300 -212.36472 -212.36472 -0.0052414661 -0.054467977 -0.010846101 0.04958968 -212.36472 0 773400 -212.36472 -212.36472 -0.0011143188 -0.0060472696 -0.0011058228 0.0038101359 -212.36472 0 773500 -212.36472 -212.36472 -0.00051142423 -0.0008363004 -0.00016685939 -0.00053111291 -212.36472 0 773600 -212.36472 -212.36472 -1.8992379e-05 -0.00012661374 0.00014843234 -7.8795731e-05 -212.36472 0 773618 -212.36472 -212.36472 -2.238801e-05 -2.641286e-05 -2.6191037e-05 -1.4560134e-05 -212.36472 0 Loop time of 21.5753 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.363711243 -212.364722494 -212.364722494 Force two-norm initial, final = 0.36376 1.72338e-07 Force max component initial, final = 0.328647 8.27385e-08 Final line search alpha, max atom move = 1 8.27385e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 90.54 Neigh | 0.84242 | 0.84242 | 0.84242 | 0.0 | 3.90 Comm | 0.27283 | 0.27283 | 0.27283 | 0.0 | 1.26 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.01 Other | | 0.9234 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 773618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773618 -212.30467 -212.30467 24.154135 -26.641639 -36.710243 135.81429 -212.30467 0 773700 -212.30627 -212.30627 -1.6159112 -5.3501104 -1.0163912 1.518768 -212.30627 0 773800 -212.30631 -212.30631 -0.18815514 -0.25266707 -0.11735347 -0.19444489 -212.30631 0 773900 -212.30631 -212.30631 -0.13988058 -0.16556208 -0.023685549 -0.23039412 -212.30631 0 774000 -212.30631 -212.30631 0.02033918 0.024828051 0.032047171 0.0041423182 -212.30631 0 774100 -212.30631 -212.30631 0.052800072 0.028980397 0.060846912 0.068572907 -212.30631 0 774163 -212.30631 -212.30631 0.0041265157 0.0040194748 0.0056209075 0.0027391649 -212.30631 0 Loop time of 17.2808 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 = -212.304669213 -212.306311503 -212.306311503 Force two-norm initial, final = 0.458382 2.36803e-05 Force max component initial, final = 0.425425 1.7611e-05 Final line search alpha, max atom move = 1 1.7611e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.724 | 15.724 | 15.724 | 0.0 | 90.99 Neigh | 0.62469 | 0.62469 | 0.62469 | 0.0 | 3.61 Comm | 0.32634 | 0.32634 | 0.32634 | 0.0 | 1.89 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.017798 | 0.017798 | 0.017798 | 0.0 | 0.10 Other | | 0.5875 | | | 3.40 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: 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 = 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 : 774163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774163 -212.23567 -212.23567 33.883664 -41.470908 -27.812399 170.9343 -212.23567 0 774200 -212.23785 -212.23785 2.7364746 1.9665121 4.6652746 1.5776372 -212.23785 0 774300 -212.23801 -212.23801 -0.69564847 -1.1495214 -0.20726591 -0.73015813 -212.23801 0 774400 -212.23802 -212.23802 0.0035778847 0.097038265 0.09149426 -0.17779887 -212.23802 0 774500 -212.23802 -212.23802 0.16324837 0.40092682 0.20153424 -0.11271595 -212.23802 0 774600 -212.23802 -212.23802 -0.034060202 -0.10477602 -0.050354874 0.052950286 -212.23802 0 774700 -212.23802 -212.23802 -0.00045540439 0.0033245344 0.0088185436 -0.013509291 -212.23802 0 774800 -212.23802 -212.23802 3.7311938e-05 6.219795e-05 -1.9204596e-05 6.894246e-05 -212.23802 0 774900 -212.23802 -212.23802 -0.00011837748 -1.4949033e-05 -0.00021672367 -0.00012345973 -212.23802 0 775000 -212.23802 -212.23802 -2.3422254e-07 -5.2189863e-07 1.1838143e-08 -1.9260713e-07 -212.23802 0 775100 -212.23802 -212.23802 -6.7589933e-09 -3.8296237e-09 -7.8254928e-09 -8.6218634e-09 -212.23802 0 775134 -212.23802 -212.23802 -1.2691524e-10 -6.5372078e-10 -6.8178181e-10 9.5475687e-10 -212.23802 0 Loop time of 30.5732 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.235674591 -212.23802282 -212.23802282 Force two-norm initial, final = 0.569071 9.76053e-12 Force max component initial, final = 0.535518 2.99046e-12 Final line search alpha, max atom move = 1 2.99046e-12 Iterations, force evaluations = 971 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.484 | 27.484 | 27.484 | 0.0 | 89.89 Neigh | 1.2398 | 1.2398 | 1.2398 | 0.0 | 4.06 Comm | 0.46621 | 0.46621 | 0.46621 | 0.0 | 1.52 Output | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.05 Modify | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.01 Other | | 1.365 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775134 -212.16131 -212.16131 34.379182 -58.408597 -20.636127 182.18227 -212.16131 0 775200 -212.16398 -212.16398 0.88825207 0.88857578 0.69404304 1.0821374 -212.16398 0 775300 -212.16402 -212.16402 -1.1541006 0.2051618 -0.86681776 -2.800646 -212.16402 0 775400 -212.16403 -212.16403 0.065118367 0.060643855 0.060844945 0.073866301 -212.16403 0 775500 -212.16403 -212.16403 0.00043284565 0.0056208605 -0.0042059993 -0.00011632421 -212.16403 0 775600 -212.16403 -212.16403 3.1503345e-06 -2.2798663e-05 -0.00010995262 0.00014220228 -212.16403 0 775700 -212.16403 -212.16403 -3.029466e-08 -3.2623553e-08 -2.7415688e-08 -3.0844739e-08 -212.16403 0 775800 -212.16403 -212.16403 -1.9562759e-09 -6.1142377e-09 -1.2257996e-09 1.4712097e-09 -212.16403 0 775877 -212.16403 -212.16403 3.105343e-10 -9.7364085e-10 1.0513933e-09 8.5385044e-10 -212.16403 0 Loop time of 23.284 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 = -212.161312778 -212.164025022 -212.164025022 Force two-norm initial, final = 0.615252 5.29418e-12 Force max component initial, final = 0.570887 3.29537e-12 Final line search alpha, max atom move = 1 3.29537e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.237 | 21.237 | 21.237 | 0.0 | 91.21 Neigh | 0.68018 | 0.68018 | 0.68018 | 0.0 | 2.92 Comm | 0.27748 | 0.27748 | 0.27748 | 0.0 | 1.19 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.01 Other | | 1.087 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 83 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 : 775877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775877 -212.08562 -212.08562 33.08477 -70.92681 -16.037087 186.21821 -212.08562 0 775900 -212.08801 -212.08801 1.8470753 -24.354679 9.6621615 20.233743 -212.08801 0 776000 -212.08837 -212.08837 -0.88762528 0.38728976 -4.4653612 1.4151956 -212.08837 0 776100 -212.08839 -212.08839 0.21978407 1.5046425 -1.4443493 0.59905897 -212.08839 0 776200 -212.08839 -212.08839 0.014521347 -0.82011154 0.6999037 0.16377188 -212.08839 0 776300 -212.0884 -212.0884 -0.12936358 0.022237617 -0.14472854 -0.2655998 -212.0884 0 776400 -212.0884 -212.0884 -0.16032992 -0.23524988 -0.051709997 -0.19402987 -212.0884 0 776500 -212.0884 -212.0884 -0.077513637 0.0014501033 -0.060225303 -0.17376571 -212.0884 0 776600 -212.0884 -212.0884 -1.9622899e-05 -0.071744753 0.019123999 0.052561885 -212.0884 0 776700 -212.0884 -212.0884 0.00099899836 -0.00034191685 -0.00089089644 0.0042298084 -212.0884 0 776800 -212.0884 -212.0884 0.00019726199 0.00018816051 0.0002082015 0.00019542397 -212.0884 0 776900 -212.0884 -212.0884 1.8320265e-06 5.9549981e-06 4.2513574e-06 -4.7102761e-06 -212.0884 0 777000 -212.0884 -212.0884 7.7107103e-09 2.135575e-08 1.5517898e-08 -1.3741517e-08 -212.0884 0 777100 -212.0884 -212.0884 7.4019092e-10 2.1156826e-09 5.6285884e-10 -4.5796868e-10 -212.0884 0 777177 -212.0884 -212.0884 8.1141757e-10 1.7131072e-10 -4.779599e-10 2.7409019e-09 -212.0884 0 Loop time of 40.2915 on 1 procs for 1300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.08561577 -212.088397933 -212.088397933 Force two-norm initial, final = 0.638992 1.00223e-11 Force max component initial, final = 0.583678 8.58906e-12 Final line search alpha, max atom move = 1 8.58906e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.303 | 37.303 | 37.303 | 0.0 | 92.58 Neigh | 0.79109 | 0.79109 | 0.79109 | 0.0 | 1.96 Comm | 0.73618 | 0.73618 | 0.73618 | 0.0 | 1.83 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.00 Modify | 0.0031126 | 0.0031126 | 0.0031126 | 0.0 | 0.01 Other | | 1.458 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 777177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777177 -212.06898 -212.06898 5.788698 -1.8757676 -25.633304 44.875166 -212.06898 0 777200 -212.06914 -212.06914 0.42211086 0.43434785 0.15116188 0.68082284 -212.06914 0 777300 -212.06915 -212.06915 0.45103271 1.1871077 -0.47042741 0.63641789 -212.06915 0 777400 -212.06915 -212.06915 0.046336835 0.014947413 0.16894895 -0.044885862 -212.06915 0 777500 -212.06915 -212.06915 0.011557978 -0.021840208 0.005603079 0.050911064 -212.06915 0 777600 -212.06915 -212.06915 -0.00015085692 0.00068070723 0.00090870865 -0.0020419866 -212.06915 0 777700 -212.06915 -212.06915 -0.00045013435 -0.00035836716 -0.00031573839 -0.00067629751 -212.06915 0 777800 -212.06915 -212.06915 -1.710881e-06 -3.4190566e-05 2.9697951e-05 -6.4002733e-07 -212.06915 0 777900 -212.06915 -212.06915 -2.7991341e-07 -2.8449114e-07 -2.8442129e-07 -2.708278e-07 -212.06915 0 778000 -212.06915 -212.06915 3.8028369e-10 1.2332693e-09 -1.1064525e-09 1.0140343e-09 -212.06915 0 778100 -212.06915 -212.06915 -1.5003306e-09 -2.5538022e-09 -2.5196129e-09 5.7242312e-10 -212.06915 0 778200 -212.06915 -212.06915 -1.1284373e-09 1.3925403e-09 -3.1254571e-10 -4.4653066e-09 -212.06915 0 778223 -212.06915 -212.06915 -6.0656203e-10 -4.4835404e-10 -4.6496131e-11 -1.3248359e-09 -212.06915 0 Loop time of 32.0365 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.068983325 -212.069154517 -212.069154517 Force two-norm initial, final = 0.165055 4.97075e-12 Force max component initial, final = 0.14069 4.15327e-12 Final line search alpha, max atom move = 1 4.15327e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.682 | 29.682 | 29.682 | 0.0 | 92.65 Neigh | 0.27228 | 0.27228 | 0.27228 | 0.0 | 0.85 Comm | 0.37676 | 0.37676 | 0.37676 | 0.0 | 1.18 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0027158 | 0.0027158 | 0.0027158 | 0.0 | 0.01 Other | | 1.702 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 778223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778223 -211.9907 -211.9907 32.75319 -76.940145 -14.684412 189.88413 -211.9907 0 778300 -211.99342 -211.99342 1.515846 1.8515256 1.0305804 1.665432 -211.99342 0 778400 -211.99348 -211.99348 0.37215884 0.69833324 0.29414236 0.12400091 -211.99348 0 778500 -211.99348 -211.99348 -0.0061122674 -0.086825722 0.079667152 -0.011178232 -211.99348 0 778600 -211.99348 -211.99348 0.00022428941 -0.014224083 0.002509449 0.012387503 -211.99348 0 778700 -211.99348 -211.99348 -6.5524854e-09 -2.5046812e-06 -2.235457e-06 4.7204808e-06 -211.99348 0 778753 -211.99348 -211.99348 1.8521979e-06 -8.6281165e-06 -4.4970033e-06 1.8681713e-05 -211.99348 0 Loop time of 16.8969 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 = -211.990696442 -211.993477965 -211.993477965 Force two-norm initial, final = 0.656186 6.63519e-08 Force max component initial, final = 0.595342 5.85605e-08 Final line search alpha, max atom move = 1 5.85605e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 91.70 Neigh | 0.58442 | 0.58442 | 0.58442 | 0.0 | 3.46 Comm | 0.26537 | 0.26537 | 0.26537 | 0.0 | 1.57 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.01 Other | | 0.5511 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 778753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778753 -211.92127 -211.92127 31.422006 -75.178926 -7.5194152 176.96436 -211.92127 0 778800 -211.92352 -211.92352 0.038904243 -1.1565729 -1.3350795 2.6083651 -211.92352 0 778900 -211.92361 -211.92361 0.69906325 1.16659 1.6926137 -0.76201395 -211.92361 0 779000 -211.92361 -211.92361 0.54740301 0.42396598 1.8774854 -0.65924236 -211.92361 0 779100 -211.92362 -211.92362 -0.027834396 -0.42162718 -0.14135839 0.47948238 -211.92362 0 779200 -211.92363 -211.92363 -0.35743267 -0.32678419 -0.28277313 -0.46274068 -211.92363 0 779300 -211.92363 -211.92363 -0.013479818 0.095292057 -0.1621537 0.026422186 -211.92363 0 779400 -211.92363 -211.92363 -0.031193393 -0.069499589 -0.0077127486 -0.016367842 -211.92363 0 779500 -211.92363 -211.92363 0.0029676287 -0.00092171058 0.0088590773 0.00096551942 -211.92363 0 779600 -211.92363 -211.92363 0.017241455 0.010557823 0.022145382 0.019021161 -211.92363 0 779700 -211.92363 -211.92363 -8.418477e-06 0.00076852802 -0.00028205338 -0.00051173007 -211.92363 0 779745 -211.92363 -211.92363 -5.0609079e-05 -5.1575431e-05 -5.2813192e-05 -4.7438614e-05 -211.92363 0 Loop time of 31.195 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 = -211.921274919 -211.92362582 -211.92362582 Force two-norm initial, final = 0.614588 1.07336e-06 Force max component initial, final = 0.554977 2.6194e-07 Final line search alpha, max atom move = 1 2.6194e-07 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.627 | 28.627 | 28.627 | 0.0 | 91.77 Neigh | 0.96292 | 0.96292 | 0.96292 | 0.0 | 3.09 Comm | 0.44248 | 0.44248 | 0.44248 | 0.0 | 1.42 Output | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.00 Modify | 0.0023513 | 0.0023513 | 0.0023513 | 0.0 | 0.01 Other | | 1.16 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 120 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 : 779745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779745 -211.86009 -211.86009 28.194454 -67.274935 -7.8497788 159.70808 -211.86009 0 779800 -211.86187 -211.86187 -1.412391 -1.7898072 1.1632013 -3.6105669 -211.86187 0 779900 -211.86194 -211.86194 0.67451637 -0.47244567 3.9853775 -1.4893828 -211.86194 0 780000 -211.86194 -211.86194 0.067629932 0.27473136 0.26846668 -0.34030824 -211.86194 0 780100 -211.86194 -211.86194 -0.20869006 -0.27731735 -0.42259694 0.073844117 -211.86194 0 780200 -211.86194 -211.86194 -0.0010037852 -0.0010429812 0.002347267 -0.0043156414 -211.86194 0 780300 -211.86194 -211.86194 0.0029134098 0.013776741 -0.002203759 -0.0028327528 -211.86194 0 780381 -211.86194 -211.86194 5.0638085e-05 -0.00026616793 0.00010733134 0.00031075084 -211.86194 0 Loop time of 20.205 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 = -211.860092957 -211.861940078 -211.861940078 Force two-norm initial, final = 0.553796 4.89782e-06 Force max component initial, final = 0.500979 1.06802e-06 Final line search alpha, max atom move = 1 1.06802e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 91.62 Neigh | 0.71862 | 0.71862 | 0.71862 | 0.0 | 3.56 Comm | 0.32364 | 0.32364 | 0.32364 | 0.0 | 1.60 Output | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.10 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.01 Other | | 0.6292 | | | 3.11 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: 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 = 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 : 780381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780381 -211.80893 -211.80893 23.653404 -56.794019 -6.1615589 133.91579 -211.80893 0 780400 -211.81007 -211.81007 0.28091419 3.5841333 -13.681631 10.94024 -211.81007 0 780500 -211.81023 -211.81023 -0.14790318 -0.14011083 -0.52303949 0.21944078 -211.81023 0 780600 -211.81023 -211.81023 -0.10824376 -0.070708108 -0.24076562 -0.013257541 -211.81023 0 780700 -211.81023 -211.81023 0.037364456 0.006185282 0.062389777 0.04351831 -211.81023 0 780786 -211.81023 -211.81023 -0.00099817366 -0.0030616062 -0.0030815073 0.0031485924 -211.81023 0 Loop time of 12.9352 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.808933885 -211.810230563 -211.810230563 Force two-norm initial, final = 0.46482 1.93826e-05 Force max component initial, final = 0.420166 9.87771e-06 Final line search alpha, max atom move = 1 9.87771e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 91.06 Neigh | 0.37315 | 0.37315 | 0.37315 | 0.0 | 2.88 Comm | 0.2217 | 0.2217 | 0.2217 | 0.0 | 1.71 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.5602 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 780786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780786 -211.76912 -211.76912 19.886548 -42.649984 -2.5455595 104.85519 -211.76912 0 780800 -211.76977 -211.76977 -2.5112567 -4.1433287 0.78756843 -4.1780099 -211.76977 0 780900 -211.7699 -211.7699 0.44411144 -0.22719902 0.060235793 1.4992976 -211.7699 0 781000 -211.76991 -211.76991 -0.076077099 0.051669008 -0.39798964 0.11808934 -211.76991 0 781100 -211.76991 -211.76991 0.037682618 0.22940539 -0.11052536 -0.0058321816 -211.76991 0 781200 -211.76991 -211.76991 -0.0028617154 0.00055705415 -0.014318018 0.0051758177 -211.76991 0 781300 -211.76991 -211.76991 -0.013326941 0.019353864 -0.042657732 -0.016676954 -211.76991 0 781400 -211.76991 -211.76991 -0.014563943 -0.02317651 -0.037215037 0.016699718 -211.76991 0 781402 -211.76991 -211.76991 -0.0089871826 -0.0063756788 -0.0048583429 -0.015727526 -211.76991 0 Loop time of 19.0251 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.769116015 -211.769907256 -211.769907256 Force two-norm initial, final = 0.361626 6.76316e-05 Force max component initial, final = 0.32905 4.93516e-05 Final line search alpha, max atom move = 1 4.93516e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.391 | 17.391 | 17.391 | 0.0 | 91.41 Neigh | 0.40562 | 0.40562 | 0.40562 | 0.0 | 2.13 Comm | 0.30318 | 0.30318 | 0.30318 | 0.0 | 1.59 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.01 Other | | 0.9237 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 781402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781402 -211.74145 -211.74145 12.201307 -32.571584 -1.8647604 71.040264 -211.74145 0 781500 -211.74183 -211.74183 -0.28142814 -0.027205794 0.0095505803 -0.82662922 -211.74183 0 781600 -211.74183 -211.74183 0.098951167 0.49739018 0.15037116 -0.35090784 -211.74183 0 781700 -211.74183 -211.74183 0.0052864679 0.0070747409 -0.019812634 0.028597297 -211.74183 0 781800 -211.74183 -211.74183 0.0015530025 -0.0060636061 -0.0046177049 0.015340319 -211.74183 0 781900 -211.74183 -211.74183 7.6075123e-05 2.1815007e-05 6.4144445e-05 0.00014226592 -211.74183 0 782000 -211.74183 -211.74183 8.0766438e-07 4.9295942e-06 9.0856646e-08 -2.5974577e-06 -211.74183 0 782100 -211.74183 -211.74183 -9.1821567e-07 -8.8911598e-07 -9.1470023e-07 -9.508308e-07 -211.74183 0 782200 -211.74183 -211.74183 1.8507836e-08 8.5389107e-09 2.8269045e-08 1.8715554e-08 -211.74183 0 782300 -211.74183 -211.74183 -2.2785611e-10 -6.2142557e-10 1.3739059e-09 -1.4360487e-09 -211.74183 0 782357 -211.74183 -211.74183 2.0940834e-10 1.7277214e-09 -5.2824224e-10 -5.7125417e-10 -211.74183 0 Loop time of 29.4418 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.741454019 -211.741833757 -211.741833757 Force two-norm initial, final = 0.249786 6.31588e-12 Force max component initial, final = 0.222971 5.42381e-12 Final line search alpha, max atom move = 1 5.42381e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.032 | 27.032 | 27.032 | 0.0 | 91.81 Neigh | 0.50955 | 0.50955 | 0.50955 | 0.0 | 1.73 Comm | 0.49371 | 0.49371 | 0.49371 | 0.0 | 1.68 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.08 Other | | 1.384 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782357 -211.72638 -211.72638 4.7520998 -19.669541 -2.1088385 36.034679 -211.72638 0 782400 -211.72648 -211.72648 1.2648161 1.9301323 0.48798319 1.3763326 -211.72648 0 782500 -211.72649 -211.72649 -0.20758554 -0.32823989 -0.13989839 -0.15461834 -211.72649 0 782600 -211.72649 -211.72649 -0.26905353 -0.63943315 -0.17231347 0.0045860276 -211.72649 0 782700 -211.72649 -211.72649 -0.087492328 -0.051926147 0.18151927 -0.3920701 -211.72649 0 782800 -211.72649 -211.72649 -0.011478587 -0.038478295 0.034929661 -0.030887126 -211.72649 0 782900 -211.72649 -211.72649 -0.018193659 -0.014302344 -0.017169401 -0.023109231 -211.72649 0 783000 -211.72649 -211.72649 -1.6530495e-05 -2.6224299e-05 0.00014452469 -0.00016789187 -211.72649 0 783100 -211.72649 -211.72649 0.00027074303 0.00027282318 0.00026720705 0.00027219887 -211.72649 0 783200 -211.72649 -211.72649 3.8540307e-07 3.2750733e-08 7.2626232e-07 3.9719615e-07 -211.72649 0 783300 -211.72649 -211.72649 1.0059584e-07 1.6492484e-07 2.8232782e-08 1.0862989e-07 -211.72649 0 783400 -211.72649 -211.72649 -2.6333784e-09 -4.5262969e-09 -2.520876e-09 -8.5296223e-10 -211.72649 0 783500 -211.72649 -211.72649 -1.3075349e-10 -6.3044905e-09 8.1549941e-09 -2.242764e-09 -211.72649 0 783594 -211.72649 -211.72649 -2.903583e-10 7.5271103e-11 -4.3198842e-10 -5.1435759e-10 -211.72649 0 Loop time of 37.8787 on 1 procs for 1237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.726378713 -211.726490611 -211.726490611 Force two-norm initial, final = 0.131602 2.97064e-12 Force max component initial, final = 0.113112 1.61451e-12 Final line search alpha, max atom move = 1 1.61451e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.484 | 35.484 | 35.484 | 0.0 | 93.68 Neigh | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.41 Comm | 0.53531 | 0.53531 | 0.53531 | 0.0 | 1.41 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.035855 | 0.035855 | 0.035855 | 0.0 | 0.09 Other | | 1.668 | | | 4.40 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: 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 = 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 : 783594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783594 -211.7242 -211.7242 1.0413679 -2.3536415 -1.3914098 6.8691552 -211.7242 0 783600 -211.72421 -211.72421 0.046507631 -0.42236262 0.31131486 0.25057065 -211.72421 0 783700 -211.72421 -211.72421 0.048995215 -0.11846306 0.073048801 0.19239991 -211.72421 0 783800 -211.72421 -211.72421 0.024393174 -0.086906219 0.030320599 0.12976514 -211.72421 0 783836 -211.72421 -211.72421 0.0011153548 -0.0053728765 -0.0059433447 0.014662286 -211.72421 0 Loop time of 7.71731 on 1 procs for 242 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 = -211.724201583 -211.724210717 -211.724210717 Force two-norm initial, final = 0.0243061 7.30056e-05 Force max component initial, final = 0.0215632 4.60266e-05 Final line search alpha, max atom move = 1 4.60266e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2645 | 7.2645 | 7.2645 | 0.0 | 94.13 Neigh | 0.0057659 | 0.0057659 | 0.0057659 | 0.0 | 0.07 Comm | 0.035469 | 0.035469 | 0.035469 | 0.0 | 0.46 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.01 Other | | 0.4108 | | | 5.32 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783836 -211.73504 -211.73504 -7.7623661 7.5812105 -1.807454 -29.060855 -211.73504 0 783900 -211.73511 -211.73511 0.70995658 0.97316789 0.12107607 1.0356258 -211.73511 0 784000 -211.73511 -211.73511 0.089214217 -0.074731018 -0.16074074 0.50311441 -211.73511 0 784100 -211.73511 -211.73511 -0.01823777 -0.12116117 0.036156331 0.030291532 -211.73511 0 784200 -211.73511 -211.73511 0.011665126 0.0032417885 -0.017967185 0.049720776 -211.73511 0 784300 -211.73511 -211.73511 0.00074534554 -0.0022171785 0.0017587109 0.0026945043 -211.73511 0 784400 -211.73511 -211.73511 0.0007759246 0.0008026827 0.00086476838 0.00066032272 -211.73511 0 784500 -211.73511 -211.73511 3.3007433e-05 0.00014147767 9.0109969e-07 -4.3356468e-05 -211.73511 0 784600 -211.73511 -211.73511 -1.6073628e-05 -1.5810535e-05 -1.66746e-05 -1.5735749e-05 -211.73511 0 784602 -211.73511 -211.73511 1.7282189e-06 1.6326217e-06 1.8806678e-06 1.6713672e-06 -211.73511 0 Loop time of 23.9862 on 1 procs for 766 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.735044708 -211.735108336 -211.735108336 Force two-norm initial, final = 0.0963133 3.02774e-08 Force max component initial, final = 0.0912269 6.50624e-09 Final line search alpha, max atom move = 0.5 3.25312e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.43 | 22.43 | 22.43 | 0.0 | 93.51 Neigh | 0.28814 | 0.28814 | 0.28814 | 0.0 | 1.20 Comm | 0.44212 | 0.44212 | 0.44212 | 0.0 | 1.84 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 0.01 Other | | 0.823 | | | 3.43 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: 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 = 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 : 784602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784602 -211.75862 -211.75862 -9.2951615 26.897952 2.3176071 -57.101044 -211.75862 0 784700 -211.75888 -211.75888 -0.38161799 -1.0374094 -0.60685156 0.49940694 -211.75888 0 784800 -211.75888 -211.75888 -0.15056553 0.21040109 -0.10734963 -0.55474804 -211.75888 0 784900 -211.75888 -211.75888 0.75102318 0.33303058 0.87117407 1.0488649 -211.75888 0 785000 -211.75889 -211.75889 -0.042297272 -0.0097309574 -0.041194802 -0.075966058 -211.75889 0 785100 -211.75889 -211.75889 -0.0045236924 -0.00078027576 -0.0053678447 -0.0074229568 -211.75889 0 785200 -211.75889 -211.75889 -2.0592061e-05 -1.1441487e-05 -2.3601196e-05 -2.6733498e-05 -211.75889 0 785300 -211.75889 -211.75889 -9.1084831e-06 -2.216067e-05 -3.0871473e-05 2.5706694e-05 -211.75889 0 785312 -211.75889 -211.75889 -2.6371076e-08 1.1287563e-05 -1.4217184e-05 2.8505081e-06 -211.75889 0 Loop time of 21.892 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 = -211.758621368 -211.758885899 -211.758885899 Force two-norm initial, final = 0.201977 6.52456e-08 Force max component initial, final = 0.179238 4.46248e-08 Final line search alpha, max atom move = 1 4.46248e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.477 | 20.477 | 20.477 | 0.0 | 93.54 Neigh | 0.28211 | 0.28211 | 0.28211 | 0.0 | 1.29 Comm | 0.26171 | 0.26171 | 0.26171 | 0.0 | 1.20 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 0.8685 | | | 3.97 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: 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 = 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 : 785312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785312 -211.79438 -211.79438 -16.643357 39.01253 2.6611325 -91.603734 -211.79438 0 785400 -211.79499 -211.79499 -1.1384798 -2.2195804 0.0071964738 -1.2030554 -211.79499 0 785500 -211.795 -211.795 0.37033991 0.23000783 0.10024227 0.78076964 -211.795 0 785600 -211.795 -211.795 0.081232432 -0.14020154 0.20265993 0.18123891 -211.795 0 785700 -211.795 -211.795 -0.064886448 -0.042213513 -0.065876569 -0.08656926 -211.795 0 785781 -211.795 -211.795 0.0026151589 0.0025958475 -0.011991985 0.017241614 -211.795 0 Loop time of 14.9985 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.7943835 -211.795001494 -211.795001494 Force two-norm initial, final = 0.317982 7.38118e-05 Force max component initial, final = 0.287517 5.41201e-05 Final line search alpha, max atom move = 1 5.41201e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.594 | 13.594 | 13.594 | 0.0 | 90.64 Neigh | 0.51393 | 0.51393 | 0.51393 | 0.0 | 3.43 Comm | 0.20326 | 0.20326 | 0.20326 | 0.0 | 1.36 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Other | | 0.6855 | | | 4.57 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: 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 = 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 : 785781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785781 -211.84171 -211.84171 -19.36255 51.445253 7.0049514 -116.53785 -211.84171 0 785800 -211.8426 -211.8426 2.1811588 2.8489316 1.8012173 1.8933273 -211.8426 0 785900 -211.84275 -211.84275 -0.47884027 -0.07826135 -0.71110478 -0.64715468 -211.84275 0 786000 -211.84276 -211.84276 -0.039084381 0.19040768 -0.063905303 -0.24375553 -211.84276 0 786100 -211.84276 -211.84276 0.43851676 0.56140517 0.36747695 0.38666817 -211.84276 0 786200 -211.84276 -211.84276 0.013231992 -0.088063346 -0.015404663 0.14316399 -211.84276 0 786300 -211.84276 -211.84276 0.011422676 0.027443112 0.0092603906 -0.0024354741 -211.84276 0 786400 -211.84276 -211.84276 0.0014430638 0.0025682797 0.00068734352 0.0010735683 -211.84276 0 786454 -211.84276 -211.84276 -0.00032946594 -0.0007976871 -0.00011265925 -7.8051481e-05 -211.84276 0 Loop time of 21.1714 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 = -211.841706658 -211.842762865 -211.842762865 Force two-norm initial, final = 0.407545 2.58867e-06 Force max component initial, final = 0.365727 2.50252e-06 Final line search alpha, max atom move = 1 2.50252e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.387 | 19.387 | 19.387 | 0.0 | 91.57 Neigh | 0.40966 | 0.40966 | 0.40966 | 0.0 | 1.93 Comm | 0.39284 | 0.39284 | 0.39284 | 0.0 | 1.86 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.01 Other | | 0.9802 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 786454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786454 -211.89945 -211.89945 -23.010585 63.130884 9.380271 -141.54291 -211.89945 0 786500 -211.90093 -211.90093 2.4396303 2.668628 -2.2414242 6.891687 -211.90093 0 786600 -211.90101 -211.90101 -0.1411578 0.20654659 -0.086851695 -0.5431683 -211.90101 0 786700 -211.90102 -211.90102 0.055303575 -0.50116344 0.18943234 0.47764182 -211.90102 0 786800 -211.90102 -211.90102 -0.0027748791 0.015821855 -0.027678892 0.0035323997 -211.90102 0 786900 -211.90102 -211.90102 -0.024198365 -0.059609859 -0.0085296306 -0.0044556068 -211.90102 0 787000 -211.90102 -211.90102 0.003598821 0.0075136087 -0.0042269528 0.007509807 -211.90102 0 787024 -211.90102 -211.90102 0.00049506617 0.00053988393 -0.001021582 0.0019668966 -211.90102 0 Loop time of 18.3974 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 = -211.899454553 -211.901015612 -211.901015612 Force two-norm initial, final = 0.495777 7.69568e-06 Force max component initial, final = 0.44412 6.17245e-06 Final line search alpha, max atom move = 1 6.17245e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.466 | 16.466 | 16.466 | 0.0 | 89.50 Neigh | 0.81029 | 0.81029 | 0.81029 | 0.0 | 4.40 Comm | 0.33205 | 0.33205 | 0.33205 | 0.0 | 1.80 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.01 Other | | 0.7875 | | | 4.28 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: 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 = 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 : 787024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787024 -211.96604 -211.96604 -26.981093 67.328197 10.647234 -158.91871 -211.96604 0 787100 -211.96805 -211.96805 -2.3357854 -4.1045357 -3.9122853 1.0094647 -211.96805 0 787200 -211.96811 -211.96811 0.90738367 3.977112 1.0354895 -2.2904505 -211.96811 0 787300 -211.96811 -211.96811 0.032024467 0.65113178 -0.56763985 0.012581471 -211.96811 0 787400 -211.96811 -211.96811 0.32212051 0.33882318 0.27779131 0.34974703 -211.96811 0 787500 -211.96811 -211.96811 -0.040763125 0.035547691 -0.15748811 -0.00034895811 -211.96811 0 787600 -211.96811 -211.96811 -0.025889499 -0.013426906 -0.037369367 -0.026872223 -211.96811 0 787700 -211.96811 -211.96811 0.02314631 -0.032110922 0.057065016 0.044484835 -211.96811 0 787800 -211.96811 -211.96811 0.0054796068 0.0052473082 0.026786083 -0.015594571 -211.96811 0 787900 -211.96811 -211.96811 0.0018833121 0.0063949726 0.011410765 -0.012155802 -211.96811 0 788000 -211.96811 -211.96811 -0.0013943574 0.00039173093 -0.006168252 0.0015934488 -211.96811 0 788100 -211.96811 -211.96811 -0.0030802791 -0.0031080873 -0.0032568952 -0.002875855 -211.96811 0 788200 -211.96811 -211.96811 -0.0051009323 -0.0056147599 -0.0051225135 -0.0045655235 -211.96811 0 788300 -211.96811 -211.96811 -0.0013469117 -0.0017007756 -0.00073196742 -0.0016079922 -211.96811 0 788400 -211.96811 -211.96811 -0.0013703611 -0.0014661684 -0.0012903158 -0.001354599 -211.96811 0 788404 -211.96811 -211.96811 -0.0012387305 -0.0012273507 -0.0010067739 -0.0014820668 -211.96811 0 Loop time of 42.9392 on 1 procs for 1380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.966041423 -211.968111755 -211.968111755 Force two-norm initial, final = 0.552562 1.02709e-05 Force max component initial, final = 0.498542 4.65014e-06 Final line search alpha, max atom move = 1 4.65014e-06 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.029 | 39.029 | 39.029 | 0.0 | 90.89 Neigh | 1.2033 | 1.2033 | 1.2033 | 0.0 | 2.80 Comm | 0.57254 | 0.57254 | 0.57254 | 0.0 | 1.33 Output | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 Modify | 0.0036471 | 0.0036471 | 0.0036471 | 0.0 | 0.01 Other | | 2.13 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 111 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788404 -212.03939 -212.03939 -29.554382 70.842431 13.243213 -172.74879 -212.03939 0 788500 -212.04186 -212.04186 5.0258712 9.2413705 -1.901662 7.7379052 -212.04186 0 788600 -212.04189 -212.04189 -0.41521997 -0.7228373 -0.55488299 0.032060376 -212.04189 0 788700 -212.04189 -212.04189 -0.02287672 0.25132443 -0.35326101 0.033306417 -212.04189 0 788800 -212.04189 -212.04189 -0.16225851 -0.13534909 -0.11395433 -0.23747211 -212.04189 0 788900 -212.04189 -212.04189 0.0034024406 -0.0092626415 0.022018647 -0.0025486836 -212.04189 0 789000 -212.04189 -212.04189 0.002636881 0.0022542687 0.0060777883 -0.00042141381 -212.04189 0 789100 -212.04189 -212.04189 0.00024995294 -0.00027891131 0.00096023685 6.8533289e-05 -212.04189 0 789200 -212.04189 -212.04189 -2.1757992e-07 9.6982623e-07 1.0739532e-06 -2.6965192e-06 -212.04189 0 789246 -212.04189 -212.04189 4.3750355e-09 1.5762795e-08 -1.3418079e-08 1.078039e-08 -212.04189 0 Loop time of 26.5035 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.039385532 -212.041892702 -212.041892702 Force two-norm initial, final = 0.598183 1.91551e-10 Force max component initial, final = 0.541802 4.94123e-11 Final line search alpha, max atom move = 1 4.94123e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.912 | 23.912 | 23.912 | 0.0 | 90.22 Neigh | 0.87909 | 0.87909 | 0.87909 | 0.0 | 3.32 Comm | 0.43751 | 0.43751 | 0.43751 | 0.0 | 1.65 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.08 Other | | 1.252 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 789246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789246 -212.11678 -212.11678 -31.66729 68.421577 18.086556 -181.51 -212.11678 0 789300 -212.1194 -212.1194 -2.3606027 -3.7258249 0.22251927 -3.5785025 -212.1194 0 789400 -212.11955 -212.11955 -0.92866734 0.34094166 -0.1250118 -3.0019319 -212.11955 0 789500 -212.11957 -212.11957 -0.48341564 0.27269709 -1.5605458 -0.16239817 -212.11957 0 789600 -212.11957 -212.11957 0.278062 0.29818842 0.18727425 0.34872333 -212.11957 0 789700 -212.11957 -212.11957 -0.0093205432 -0.032965773 -0.029054214 0.034058358 -212.11957 0 789800 -212.11957 -212.11957 -0.044734718 -0.0084231503 -0.026535237 -0.099245768 -212.11957 0 789900 -212.11957 -212.11957 0.050390138 0.078439574 -0.064264428 0.13699527 -212.11957 0 790000 -212.11957 -212.11957 -0.076308007 -0.13081358 -0.014110641 -0.083999796 -212.11957 0 790100 -212.11957 -212.11957 0.00062228775 0.0022702146 -0.0015604496 0.0011570983 -212.11957 0 790200 -212.11957 -212.11957 -1.326066e-07 6.8612425e-05 0.00013016224 -0.00019917249 -212.11957 0 790300 -212.11957 -212.11957 2.2232479e-06 2.0415965e-05 -1.1228518e-05 -2.5177029e-06 -212.11957 0 790400 -212.11957 -212.11957 5.7366668e-09 3.2454682e-09 5.5950308e-09 8.3695015e-09 -212.11957 0 790500 -212.11957 -212.11957 5.7786989e-10 -1.9896415e-10 1.3048814e-09 6.276924e-10 -212.11957 0 790600 -212.11957 -212.11957 -1.1226188e-09 -1.3299084e-09 -1.7495092e-09 -2.8843896e-10 -212.11957 0 790700 -212.11957 -212.11957 5.5550732e-10 2.1936238e-10 1.3987957e-09 4.8363905e-11 -212.11957 0 790786 -212.11957 -212.11957 -1.9841035e-10 -3.2027204e-10 7.4025544e-11 -3.4898454e-10 -212.11957 0 Loop time of 48.1447 on 1 procs for 1540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.116784085 -212.119571319 -212.119571319 Force two-norm initial, final = 0.622589 1.74951e-12 Force max component initial, final = 0.569138 1.09452e-12 Final line search alpha, max atom move = 1 1.09452e-12 Iterations, force evaluations = 1540 3080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.978 | 43.978 | 43.978 | 0.0 | 91.34 Neigh | 1.3502 | 1.3502 | 1.3502 | 0.0 | 2.80 Comm | 0.7805 | 0.7805 | 0.7805 | 0.0 | 1.62 Output | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.00 Modify | 0.040463 | 0.040463 | 0.040463 | 0.0 | 0.08 Other | | 1.995 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 790786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790786 -212.19488 -212.19488 -31.942633 61.285607 22.936583 -180.05009 -212.19488 0 790800 -212.19703 -212.19703 9.0445453 17.494316 -1.5526258 11.191945 -212.19703 0 790900 -212.19767 -212.19767 2.1687902 -2.2392583 3.2558453 5.4897836 -212.19767 0 791000 -212.19771 -212.19771 0.22930915 0.24430672 -0.17017719 0.6137979 -212.19771 0 791100 -212.19771 -212.19771 -0.0029131831 0.12385912 -0.12134318 -0.011255491 -212.19771 0 791200 -212.19771 -212.19771 0.00060717328 -0.0047296976 0.0010805204 0.005470697 -212.19771 0 791300 -212.19771 -212.19771 -0.00023299728 -0.00035684144 -0.00041341757 7.1267148e-05 -212.19771 0 791400 -212.19771 -212.19771 -9.7141285e-09 -3.7894885e-08 -5.2179066e-09 1.3970406e-08 -212.19771 0 791500 -212.19771 -212.19771 -7.1159774e-10 -2.0553688e-09 -4.6808598e-09 4.6014354e-09 -212.19771 0 791600 -212.19771 -212.19771 -3.3451319e-09 -2.6479091e-09 2.1589275e-10 -7.6033794e-09 -212.19771 0 791642 -212.19771 -212.19771 -1.5854576e-09 -3.0201148e-09 -7.5251107e-10 -9.8374695e-10 -212.19771 0 Loop time of 27.0604 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 = -212.194876605 -212.197709684 -212.197709684 Force two-norm initial, final = 0.612493 1.12427e-11 Force max component initial, final = 0.56442 9.46256e-12 Final line search alpha, max atom move = 1 9.46256e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.1 | 24.1 | 24.1 | 0.0 | 89.06 Neigh | 1.1413 | 1.1413 | 1.1413 | 0.0 | 4.22 Comm | 0.66486 | 0.66486 | 0.66486 | 0.0 | 2.46 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.038904 | 0.038904 | 0.038904 | 0.0 | 0.14 Other | | 1.114 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 791642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791642 -212.26976 -212.26976 -31.009799 48.253403 28.768333 -170.05113 -212.26976 0 791700 -212.27219 -212.27219 -0.99780963 0.46104508 -0.82846567 -2.6260083 -212.27219 0 791800 -212.27234 -212.27234 1.2275841 2.1984542 1.2756786 0.20861956 -212.27234 0 791900 -212.27235 -212.27235 -0.023290745 -0.23740958 0.15371037 0.013826981 -212.27235 0 792000 -212.27235 -212.27235 -0.21555769 -0.24155525 -0.20100641 -0.2041114 -212.27235 0 792100 -212.27235 -212.27235 6.0097851e-05 9.7162268e-05 -0.00021048968 0.00029362097 -212.27235 0 792200 -212.27235 -212.27235 1.0934314e-05 -0.00014206763 6.2810525e-05 0.00011206005 -212.27235 0 792274 -212.27235 -212.27235 -1.6371507e-07 6.158605e-07 -5.7866058e-07 -5.2834514e-07 -212.27235 0 Loop time of 21.5288 on 1 procs for 632 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 = -212.269758207 -212.272347067 -212.272347067 Force two-norm initial, final = 0.572887 4.56694e-09 Force max component initial, final = 0.532943 1.92923e-09 Final line search alpha, max atom move = 1 1.92923e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 89.78 Neigh | 1.0536 | 1.0536 | 1.0536 | 0.0 | 4.89 Comm | 0.32318 | 0.32318 | 0.32318 | 0.0 | 1.50 Output | 0.02058 | 0.02058 | 0.02058 | 0.0 | 0.10 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.01 Other | | 0.8016 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 792274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792274 -212.33719 -212.33719 -28.822424 31.29061 36.717145 -154.47503 -212.33719 0 792300 -212.33885 -212.33885 -3.6057673 10.849663 -10.605235 -11.061729 -212.33885 0 792400 -212.33928 -212.33928 0.54668454 -0.40919813 2.5190748 -0.46982303 -212.33928 0 792500 -212.33931 -212.33931 -0.14196947 0.020998599 -0.22998797 -0.21691904 -212.33931 0 792600 -212.33931 -212.33931 -0.13260025 0.035333726 -0.1877381 -0.24539636 -212.33931 0 792700 -212.33931 -212.33931 0.039357499 -0.0032339027 0.045842827 0.075463572 -212.33931 0 792800 -212.33931 -212.33931 0.028175751 0.0029222056 0.020991911 0.060613136 -212.33931 0 792900 -212.33931 -212.33931 0.033906203 0.12773562 -0.013683679 -0.012333327 -212.33931 0 793000 -212.33931 -212.33931 0.016705326 0.016905216 0.029654592 0.0035561698 -212.33931 0 793100 -212.33931 -212.33931 0.0026207238 0.0021028383 0.0014630719 0.0042962611 -212.33931 0 793200 -212.33931 -212.33931 -1.6862181e-05 -2.3469202e-05 -2.0197466e-05 -6.9198758e-06 -212.33931 0 793300 -212.33931 -212.33931 1.4694235e-07 -3.4275711e-07 8.2882005e-07 -4.523588e-08 -212.33931 0 793400 -212.33931 -212.33931 2.0215819e-09 3.1119083e-08 2.034617e-08 -4.5400506e-08 -212.33931 0 793440 -212.33931 -212.33931 1.8939915e-09 2.587057e-09 3.2672226e-09 -1.7230497e-10 -212.33931 0 Loop time of 38.6987 on 1 procs for 1166 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.337188967 -212.339307496 -212.339307496 Force two-norm initial, final = 0.517379 1.61694e-11 Force max component initial, final = 0.484016 1.02344e-11 Final line search alpha, max atom move = 1 1.02344e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.117 | 35.117 | 35.117 | 0.0 | 90.74 Neigh | 1.3017 | 1.3017 | 1.3017 | 0.0 | 3.36 Comm | 0.68499 | 0.68499 | 0.68499 | 0.0 | 1.77 Output | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.00 Modify | 0.023372 | 0.023372 | 0.023372 | 0.0 | 0.06 Other | | 1.571 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 793440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793440 -212.39299 -212.39299 -22.630431 12.93165 45.242128 -126.06507 -212.39299 0 793500 -212.39437 -212.39437 -1.9728663 -1.4628278 -1.0133026 -3.4424686 -212.39437 0 793600 -212.39444 -212.39444 -0.11965666 0.22474393 0.18525343 -0.76896736 -212.39444 0 793700 -212.39445 -212.39445 0.26603707 0.3079849 0.45501049 0.035115814 -212.39445 0 793800 -212.39445 -212.39445 -0.0095972391 -0.004978592 0.026815652 -0.050628778 -212.39445 0 793900 -212.39445 -212.39445 0.36774742 0.28132022 0.52523826 0.29668378 -212.39445 0 794000 -212.39445 -212.39445 -0.012014864 -0.021016529 -0.0011226602 -0.013905404 -212.39445 0 794100 -212.39445 -212.39445 -0.0089915652 -0.011702601 -0.00603205 -0.0092400448 -212.39445 0 794200 -212.39445 -212.39445 -0.00011195777 -0.00074485613 -0.00086794416 0.001276927 -212.39445 0 794300 -212.39445 -212.39445 3.797934e-07 -1.316672e-07 -6.3463846e-07 1.9056859e-06 -212.39445 0 794319 -212.39445 -212.39445 4.138059e-09 2.9752725e-08 2.3963055e-08 -4.1301603e-08 -212.39445 0 Loop time of 29.4278 on 1 procs for 879 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.392986049 -212.39444677 -212.39444677 Force two-norm initial, final = 0.430015 3.35033e-10 Force max component initial, final = 0.394921 1.29412e-10 Final line search alpha, max atom move = 1 1.29412e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.401 | 26.401 | 26.401 | 0.0 | 89.71 Neigh | 1.2653 | 1.2653 | 1.2653 | 0.0 | 4.30 Comm | 0.41759 | 0.41759 | 0.41759 | 0.0 | 1.42 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.01 Other | | 1.342 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 794319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794319 -212.4338 -212.4338 -15.216478 -9.0528045 53.316868 -89.913496 -212.4338 0 794400 -212.43456 -212.43456 -1.0849327 -1.3917462 0.3405341 -2.2035861 -212.43456 0 794500 -212.43458 -212.43458 0.18181422 0.2135636 0.62516056 -0.29328151 -212.43458 0 794600 -212.43458 -212.43458 -0.369252 -0.37911169 -0.48320206 -0.24544223 -212.43458 0 794700 -212.43458 -212.43458 0.050112557 0.23992263 -0.099825362 0.010240406 -212.43458 0 794800 -212.43458 -212.43458 0.027935533 0.01974681 0.037786703 0.026273086 -212.43458 0 794900 -212.43458 -212.43458 0.002866709 -0.0030158699 0.0085100136 0.0031059834 -212.43458 0 795000 -212.43458 -212.43458 0.0014400576 -0.0035305737 0.0028629628 0.0049877838 -212.43458 0 795100 -212.43458 -212.43458 -0.0079595898 -0.0091057232 -0.0054563957 -0.0093166504 -212.43458 0 795140 -212.43458 -212.43458 -7.3322684e-06 -1.798563e-05 -1.9929761e-05 1.5918586e-05 -212.43458 0 Loop time of 26.7822 on 1 procs for 821 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.433799045 -212.434582612 -212.434582612 Force two-norm initial, final = 0.334444 1.43065e-07 Force max component initial, final = 0.281625 6.24052e-08 Final line search alpha, max atom move = 1 6.24052e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.739 | 24.739 | 24.739 | 0.0 | 92.37 Neigh | 0.52121 | 0.52121 | 0.52121 | 0.0 | 1.95 Comm | 0.39753 | 0.39753 | 0.39753 | 0.0 | 1.48 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.01 Other | | 1.123 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 795140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795140 -212.45764 -212.45764 -5.881036 -31.603777 59.530076 -45.569406 -212.45764 0 795200 -212.4579 -212.4579 0.5854749 0.78762957 0.54362064 0.42517449 -212.4579 0 795300 -212.45791 -212.45791 0.0021965493 -0.007549441 -0.011720025 0.025859114 -212.45791 0 795400 -212.45791 -212.45791 0.019149131 0.027192524 0.012584983 0.017669885 -212.45791 0 795500 -212.45791 -212.45791 7.0449583e-05 2.3087994e-05 6.8014152e-05 0.0001202466 -212.45791 0 795600 -212.45791 -212.45791 -4.0447959e-06 -3.0863343e-06 -5.1551136e-06 -3.8929397e-06 -212.45791 0 795700 -212.45791 -212.45791 -3.1026978e-07 -3.4984867e-07 5.3536218e-08 -6.344969e-07 -212.45791 0 795796 -212.45791 -212.45791 -1.116394e-09 6.6157394e-10 -2.3822173e-09 -1.6285388e-09 -212.45791 0 Loop time of 21.4052 on 1 procs for 656 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.457636772 -212.457909056 -212.457909056 Force two-norm initial, final = 0.25739 1.57893e-11 Force max component initial, final = 0.186439 7.45865e-12 Final line search alpha, max atom move = 1 7.45865e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.85 | 19.85 | 19.85 | 0.0 | 92.74 Neigh | 0.32296 | 0.32296 | 0.32296 | 0.0 | 1.51 Comm | 0.36198 | 0.36198 | 0.36198 | 0.0 | 1.69 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.038105 | 0.038105 | 0.038105 | 0.0 | 0.18 Other | | 0.8317 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 795796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795796 -212.46443 -212.46443 -5.8477775 -59.422993 60.627881 -18.748221 -212.46443 0 795800 -212.46449 -212.46449 5.1103897 -3.6706927 8.7646251 10.237237 -212.46449 0 795900 -212.46452 -212.46452 0.25946528 0.56955569 0.29798062 -0.089140474 -212.46452 0 796000 -212.46452 -212.46452 0.10406782 0.0029686134 -0.040918811 0.35015365 -212.46452 0 796100 -212.46452 -212.46452 0.050664674 0.27797581 -0.27443724 0.14845545 -212.46452 0 796200 -212.46452 -212.46452 0.0011225251 -0.00037192439 -0.012246435 0.015985935 -212.46452 0 796300 -212.46452 -212.46452 0.00014519967 5.1970677e-05 6.6353041e-06 0.00037699302 -212.46452 0 796400 -212.46452 -212.46452 1.0290992e-05 1.0621274e-05 1.3841027e-05 6.4106759e-06 -212.46452 0 796500 -212.46452 -212.46452 -4.0932796e-06 6.1303431e-06 -9.7601231e-06 -8.6500588e-06 -212.46452 0 796600 -212.46452 -212.46452 2.0551572e-08 6.4497968e-08 -3.2385672e-08 2.9542421e-08 -212.46452 0 796700 -212.46452 -212.46452 3.0511043e-10 9.3542596e-09 6.5764889e-09 -1.5015417e-08 -212.46452 0 796791 -212.46452 -212.46452 -1.7172469e-10 -5.8436807e-10 -1.5449214e-10 2.2368615e-10 -212.46452 0 Loop time of 31.9679 on 1 procs for 995 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.464434186 -212.464518696 -212.464518696 Force two-norm initial, final = 0.272562 4.2399e-12 Force max component initial, final = 0.18987 1.83049e-12 Final line search alpha, max atom move = 1 1.83049e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.162 | 30.162 | 30.162 | 0.0 | 94.35 Neigh | 0.058754 | 0.058754 | 0.058754 | 0.0 | 0.18 Comm | 0.37651 | 0.37651 | 0.37651 | 0.0 | 1.18 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.039634 | 0.039634 | 0.039634 | 0.0 | 0.12 Other | | 1.331 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796791 -212.45619 -212.45619 4.7321442 -73.605849 65.945969 21.856312 -212.45619 0 796800 -212.45629 -212.45629 0.615228 -0.12296492 2.870659 -0.90201007 -212.45629 0 796900 -212.4563 -212.4563 0.022124677 0.044467724 0.15099659 -0.12909029 -212.4563 0 797000 -212.4563 -212.4563 0.13076746 0.039257112 0.18416637 0.16887888 -212.4563 0 797100 -212.4563 -212.4563 -0.014384656 -0.054258633 -0.038059979 0.049164646 -212.4563 0 797200 -212.4563 -212.4563 -0.011016252 -0.051383869 0.018315804 1.9308504e-05 -212.4563 0 797300 -212.4563 -212.4563 0.0014402551 0.00026254845 0.0013962136 0.0026620034 -212.4563 0 797400 -212.4563 -212.4563 -4.2194322e-08 6.6017772e-07 2.5935864e-06 -3.3803471e-06 -212.4563 0 797500 -212.4563 -212.4563 -9.3090774e-09 -1.9178192e-08 2.4196411e-09 -1.1168681e-08 -212.4563 0 797600 -212.4563 -212.4563 1.0423017e-09 1.5155584e-09 2.1537842e-09 -5.4243768e-10 -212.4563 0 797700 -212.4563 -212.4563 -1.7906845e-11 1.2575845e-10 4.7225632e-10 -6.517353e-10 -212.4563 0 797701 -212.4563 -212.4563 -1.0830269e-09 -1.2354383e-09 -2.872565e-09 8.5892261e-10 -212.4563 0 Loop time of 28.9522 on 1 procs for 910 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.456190367 -212.456304117 -212.456304117 Force two-norm initial, final = 0.317297 1.10906e-11 Force max component initial, final = 0.230505 8.99335e-12 Final line search alpha, max atom move = 1 8.99335e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.093 | 27.093 | 27.093 | 0.0 | 93.58 Neigh | 0.19474 | 0.19474 | 0.19474 | 0.0 | 0.67 Comm | 0.46625 | 0.46625 | 0.46625 | 0.0 | 1.61 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.01 Other | | 1.196 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797701 -212.43621 -212.43621 6.6234399 -88.635412 65.723068 42.782664 -212.43621 0 797800 -212.43648 -212.43648 0.031554089 -1.1770256 -0.79628744 2.0679754 -212.43648 0 797900 -212.43648 -212.43648 0.011297326 0.11105365 -0.017681896 -0.059479777 -212.43648 0 798000 -212.43648 -212.43648 0.0067258686 -0.019003839 0.0127142 0.026467245 -212.43648 0 798002 -212.43648 -212.43648 0.0060436871 0.012290521 0.0045988439 0.0012416967 -212.43648 0 Loop time of 9.82286 on 1 procs for 301 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.436209154 -212.436478027 -212.436478027 Force two-norm initial, final = 0.371962 5.33336e-05 Force max component initial, final = 0.27758 3.85068e-05 Final line search alpha, max atom move = 1 3.85068e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.774 | 8.774 | 8.774 | 0.0 | 89.32 Neigh | 0.3357 | 0.3357 | 0.3357 | 0.0 | 3.42 Comm | 0.22679 | 0.22679 | 0.22679 | 0.0 | 2.31 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.01 Other | | 0.4856 | | | 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: 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 = 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 : 798002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798002 -212.40867 -212.40867 11.820133 -91.21239 63.812347 62.860443 -212.40867 0 798100 -212.40911 -212.40911 -0.93022397 -2.1421941 -0.51417976 -0.13429802 -212.40911 0 798200 -212.40912 -212.40912 0.060176197 0.024304204 0.088188941 0.068035447 -212.40912 0 798300 -212.40912 -212.40912 -0.004258938 -0.0060060557 -0.0051858782 -0.00158488 -212.40912 0 798400 -212.40912 -212.40912 0.00018534385 0.0025812671 0.0024010198 -0.0044262553 -212.40912 0 798500 -212.40912 -212.40912 -0.0028694514 -0.0027883234 -0.0028300876 -0.0029899431 -212.40912 0 798600 -212.40912 -212.40912 -8.3118227e-06 -0.0015657359 -0.0011960732 0.0027368737 -212.40912 0 798700 -212.40912 -212.40912 0.0023625763 0.0022571659 0.002462911 0.002367652 -212.40912 0 798800 -212.40912 -212.40912 0.0011906485 0.0018920114 0.00025787638 0.0014220579 -212.40912 0 798900 -212.40912 -212.40912 3.7302361e-05 -0.00012162666 0.00021620997 1.7323773e-05 -212.40912 0 799000 -212.40912 -212.40912 2.6241607e-05 0.0001312722 -9.3236951e-05 4.0689572e-05 -212.40912 0 799031 -212.40912 -212.40912 -6.8992337e-06 -7.9259752e-05 6.4174147e-05 -5.6120964e-06 -212.40912 0 Loop time of 33.4029 on 1 procs for 1029 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.408665405 -212.409115265 -212.409115265 Force two-norm initial, final = 0.402746 6.48861e-07 Force max component initial, final = 0.285662 2.48346e-07 Final line search alpha, max atom move = 1 2.48346e-07 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.024 | 31.024 | 31.024 | 0.0 | 92.88 Neigh | 0.46923 | 0.46923 | 0.46923 | 0.0 | 1.40 Comm | 0.60235 | 0.60235 | 0.60235 | 0.0 | 1.80 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.13 Other | | 1.264 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 799031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799031 -212.37778 -212.37778 10.555509 -92.487601 57.331167 66.822961 -212.37778 0 799100 -212.37829 -212.37829 -1.300202 -1.9874739 0.063875519 -1.9770077 -212.37829 0 799200 -212.37829 -212.37829 -0.1128301 0.40734912 -1.2772973 0.5314579 -212.37829 0 799300 -212.3783 -212.3783 0.41690668 0.48541985 0.87816622 -0.11286603 -212.3783 0 799400 -212.3783 -212.3783 0.20257435 -0.54650502 0.15950011 0.99472797 -212.3783 0 799500 -212.3783 -212.3783 -0.057355992 -0.051057872 -0.084210793 -0.036799313 -212.3783 0 799600 -212.3783 -212.3783 0.00024244004 -0.0035647448 -0.016534821 0.020826886 -212.3783 0 799682 -212.3783 -212.3783 -0.0061146357 0.00093893147 -0.0071967915 -0.012086047 -212.3783 0 Loop time of 21.1949 on 1 procs for 651 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 = -212.377780342 -212.378297011 -212.378297011 Force two-norm initial, final = 0.402945 4.63136e-05 Force max component initial, final = 0.289679 3.78501e-05 Final line search alpha, max atom move = 1 3.78501e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.732 | 19.732 | 19.732 | 0.0 | 93.10 Neigh | 0.2678 | 0.2678 | 0.2678 | 0.0 | 1.26 Comm | 0.36911 | 0.36911 | 0.36911 | 0.0 | 1.74 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.018234 | 0.018234 | 0.018234 | 0.0 | 0.09 Other | | 0.8075 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799682 -212.34717 -212.34717 12.431557 -81.790451 47.896855 71.188267 -212.34717 0 799700 -212.3476 -212.3476 -1.0936296 -9.5297748 5.8144494 0.43443661 -212.3476 0 799800 -212.34767 -212.34767 -0.73648713 -2.458546 0.5992866 -0.35020197 -212.34767 0 799900 -212.34767 -212.34767 -0.045955918 -0.0218104 -0.29290915 0.1768518 -212.34767 0 800000 -212.34767 -212.34767 -0.059876029 0.015599156 -0.10757108 -0.087656166 -212.34767 0 800100 -212.34767 -212.34767 -0.011453233 -0.0068125707 -0.011229117 -0.01631801 -212.34767 0 800200 -212.34767 -212.34767 0.0009292374 0.0011054791 0.00096091549 0.00072131757 -212.34767 0 800300 -212.34767 -212.34767 -0.0002083592 -0.00014129632 -1.8882896e-05 -0.00046489838 -212.34767 0 800400 -212.34767 -212.34767 6.4627757e-07 1.0075351e-06 7.8846842e-07 1.4282923e-07 -212.34767 0 800500 -212.34767 -212.34767 3.742613e-09 4.5128979e-08 -3.4343075e-08 4.4193463e-10 -212.34767 0 800594 -212.34767 -212.34767 -3.7944995e-10 -1.6402296e-09 2.3671688e-09 -1.8652891e-09 -212.34767 0 Loop time of 29.6424 on 1 procs for 912 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.347170222 -212.347674799 -212.347674799 Force two-norm initial, final = 0.374524 1.12179e-11 Force max component initial, final = 0.256193 7.41389e-12 Final line search alpha, max atom move = 1 7.41389e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.185 | 27.185 | 27.185 | 0.0 | 91.71 Neigh | 0.64289 | 0.64289 | 0.64289 | 0.0 | 2.17 Comm | 0.4259 | 0.4259 | 0.4259 | 0.0 | 1.44 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0020978 | 0.0020978 | 0.0020978 | 0.0 | 0.01 Other | | 1.386 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 800594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800594 -212.31998 -212.31998 10.992663 -69.609039 38.978785 63.608243 -212.31998 0 800600 -212.32025 -212.32025 -2.3222573 -2.712949 -2.5762111 -1.6776119 -212.32025 0 800700 -212.32037 -212.32037 -0.39541607 0.91260544 -0.02935815 -2.0694955 -212.32037 0 800800 -212.32038 -212.32038 -0.36758141 0.70927288 -0.50487789 -1.3071392 -212.32038 0 800900 -212.32038 -212.32038 -0.20114118 -0.65808276 -0.31395688 0.3686161 -212.32038 0 801000 -212.32038 -212.32038 -0.0059944275 -1.0882656e-05 0.023500912 -0.041473312 -212.32038 0 801073 -212.32038 -212.32038 -4.985758e-05 -0.00029925442 -0.00023984445 0.00038952613 -212.32038 0 Loop time of 15.55 on 1 procs for 479 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.319983444 -212.32037769 -212.32037769 Force two-norm initial, final = 0.322613 3.00319e-06 Force max component initial, final = 0.218057 1.2201e-06 Final line search alpha, max atom move = 1 1.2201e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 91.06 Neigh | 0.41223 | 0.41223 | 0.41223 | 0.0 | 2.65 Comm | 0.2379 | 0.2379 | 0.2379 | 0.0 | 1.53 Output | 0.016494 | 0.016494 | 0.016494 | 0.0 | 0.11 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.01 Other | | 0.7219 | | | 4.64 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: 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 = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801073 -212.29847 -212.29847 8.5878892 -52.808997 29.032585 49.540079 -212.29847 0 801100 -212.29869 -212.29869 -1.0254476 -2.2436253 -0.93732919 0.10461171 -212.29869 0 801200 -212.29871 -212.29871 0.33038528 -0.22733049 0.18195307 1.0365333 -212.29871 0 801300 -212.29871 -212.29871 -0.51425061 -0.59803456 -0.83704517 -0.10767211 -212.29871 0 801400 -212.29872 -212.29872 -0.35807341 -0.60667064 -0.87696227 0.40941268 -212.29872 0 801500 -212.29872 -212.29872 0.038802957 -0.011630464 0.051641862 0.076397472 -212.29872 0 801600 -212.29872 -212.29872 0.021242199 -0.045088075 0.0099133558 0.098901317 -212.29872 0 801700 -212.29872 -212.29872 0.001116245 -0.026851605 0.018626983 0.011573357 -212.29872 0 801800 -212.29872 -212.29872 -4.5264318e-05 -0.00066801009 0.00063371164 -0.00010149451 -212.29872 0 801900 -212.29872 -212.29872 -1.3592659e-06 -9.0033612e-07 -8.9923523e-07 -2.2782264e-06 -212.29872 0 801987 -212.29872 -212.29872 7.7266626e-10 1.339492e-09 3.0545223e-09 -2.0760155e-09 -212.29872 0 Loop time of 29.62 on 1 procs for 914 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.298474373 -212.298717582 -212.298717582 Force two-norm initial, final = 0.246841 2.29066e-11 Force max component initial, final = 0.165442 9.56878e-12 Final line search alpha, max atom move = 1 9.56878e-12 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.582 | 27.582 | 27.582 | 0.0 | 93.12 Neigh | 0.42901 | 0.42901 | 0.42901 | 0.0 | 1.45 Comm | 0.42943 | 0.42943 | 0.42943 | 0.0 | 1.45 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0020947 | 0.0020947 | 0.0020947 | 0.0 | 0.01 Other | | 1.177 | | | 3.97 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: 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 : 801987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801987 -212.28435 -212.28435 7.7189718 -29.866797 18.38251 34.641202 -212.28435 0 802000 -212.28444 -212.28444 3.1095626 3.2085676 3.1040815 3.0160388 -212.28444 0 802100 -212.28446 -212.28446 -0.098608188 -0.043789962 -0.077252433 -0.17478217 -212.28446 0 802200 -212.28446 -212.28446 -0.05059002 -0.020333154 -0.032797687 -0.098639219 -212.28446 0 802300 -212.28446 -212.28446 -0.049931239 -0.025073137 -0.008011504 -0.11670908 -212.28446 0 802400 -212.28446 -212.28446 -0.10162184 -0.16727812 -0.045369242 -0.092218169 -212.28446 0 802500 -212.28446 -212.28446 -0.0032217277 -0.0097697876 -0.001777746 0.0018823504 -212.28446 0 802578 -212.28446 -212.28446 -0.00014922373 -4.5674262e-05 -0.00024868783 -0.00015330911 -212.28446 0 Loop time of 19.1727 on 1 procs for 591 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.284350188 -212.284458659 -212.284458659 Force two-norm initial, final = 0.156183 9.86747e-07 Force max component initial, final = 0.108532 7.79133e-07 Final line search alpha, max atom move = 1 7.79133e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.991 | 17.991 | 17.991 | 0.0 | 93.84 Neigh | 0.099343 | 0.099343 | 0.099343 | 0.0 | 0.52 Comm | 0.33453 | 0.33453 | 0.33453 | 0.0 | 1.74 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.01 Other | | 0.7464 | | | 3.89 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: 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 = 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 : 802578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802578 -212.27869 -212.27869 2.826947 -10.476304 6.0034111 12.953734 -212.27869 0 802600 -212.2787 -212.2787 -0.096388884 0.043428817 -0.06801638 -0.26457909 -212.2787 0 802700 -212.27871 -212.27871 -0.059213868 -0.0027359689 -0.3035489 0.12864327 -212.27871 0 802800 -212.27871 -212.27871 0.010483961 0.027418227 0.0030750553 0.00095860151 -212.27871 0 802900 -212.27871 -212.27871 0.0065873501 0.0092202058 -0.011219428 0.021761273 -212.27871 0 802924 -212.27871 -212.27871 0.0026713907 0.0062440738 -0.009860635 0.011630733 -212.27871 0 Loop time of 11.1839 on 1 procs for 346 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 = -212.278685053 -212.278705582 -212.278705582 Force two-norm initial, final = 0.0564241 5.18823e-05 Force max component initial, final = 0.0405865 3.64408e-05 Final line search alpha, max atom move = 1 3.64408e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 93.82 Neigh | 0.11792 | 0.11792 | 0.11792 | 0.0 | 1.05 Comm | 0.14702 | 0.14702 | 0.14702 | 0.0 | 1.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.01 Other | | 0.4257 | | | 3.81 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: 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 = 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 : 802924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802924 -212.28187 -212.28187 -1.8368672 5.4708308 -4.0087723 -6.9726602 -212.28187 0 803000 -212.28188 -212.28188 -0.41136248 -0.59421305 0.023039894 -0.66291429 -212.28188 0 803100 -212.28188 -212.28188 -0.0010151877 -0.0034459646 -0.01277113 0.013171531 -212.28188 0 803200 -212.28188 -212.28188 -0.00020523383 -0.00034002104 -0.00089346675 0.0006177863 -212.28188 0 803300 -212.28188 -212.28188 -2.2555033e-07 -0.0001240794 -0.00013828442 0.00026168717 -212.28188 0 803400 -212.28188 -212.28188 1.9019218e-08 -5.1595374e-08 3.6587127e-08 7.20659e-08 -212.28188 0 803481 -212.28188 -212.28188 2.8656626e-09 -7.8426281e-10 -2.3770947e-09 1.1758345e-08 -212.28188 0 Loop time of 17.8138 on 1 procs for 557 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 = -212.2818683 -212.281875722 -212.281875722 Force two-norm initial, final = 0.0310994 3.80745e-11 Force max component initial, final = 0.0218471 3.68421e-11 Final line search alpha, max atom move = 1 3.68421e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.654 | 16.654 | 16.654 | 0.0 | 93.49 Neigh | 0.081793 | 0.081793 | 0.081793 | 0.0 | 0.46 Comm | 0.18812 | 0.18812 | 0.18812 | 0.0 | 1.06 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.01 Other | | 0.8882 | | | 4.99 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: 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 : 803481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803481 -212.29367 -212.29367 -7.9230975 22.38876 -16.665983 -29.492069 -212.29367 0 803500 -212.29374 -212.29374 3.8496265 12.008961 -1.8026043 1.3425234 -212.29374 0 803600 -212.29375 -212.29375 0.075704912 0.15059448 -0.49171991 0.56824016 -212.29375 0 803700 -212.29375 -212.29375 0.015184442 0.10137569 -0.071292022 0.015469655 -212.29375 0 803800 -212.29375 -212.29375 0.0073020775 0.030226816 0.0098853676 -0.018205951 -212.29375 0 803900 -212.29375 -212.29375 -9.3325893e-06 -0.00011320232 6.0760839e-05 2.4443714e-05 -212.29375 0 803949 -212.29375 -212.29375 1.909109e-07 9.7943669e-07 -9.4884508e-07 5.421411e-07 -212.29375 0 Loop time of 15.2483 on 1 procs for 468 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.293672388 -212.293747099 -212.293747099 Force two-norm initial, final = 0.128627 1.76505e-08 Force max component initial, final = 0.0924049 3.98097e-09 Final line search alpha, max atom move = 1 3.98097e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 91.69 Neigh | 0.30264 | 0.30264 | 0.30264 | 0.0 | 1.98 Comm | 0.31572 | 0.31572 | 0.31572 | 0.0 | 2.07 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.01 Other | | 0.6476 | | | 4.25 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: 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 = 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 : 803949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803949 -212.31332 -212.31332 -9.7501006 42.890358 -26.277975 -45.862684 -212.31332 0 804000 -212.31351 -212.31351 1.1553218 3.3607961 2.5499048 -2.4447355 -212.31351 0 804100 -212.31351 -212.31351 0.17348889 -0.23291275 0.25953474 0.49384469 -212.31351 0 804200 -212.31351 -212.31351 -0.17177675 0.094003068 -0.21048968 -0.39884365 -212.31351 0 804300 -212.31351 -212.31351 0.027629011 0.22311932 -0.085307954 -0.054924327 -212.31351 0 804400 -212.31351 -212.31351 0.052660949 0.076259683 -0.0086988665 0.090422031 -212.31351 0 804500 -212.31351 -212.31351 0.064089465 -0.035091877 0.0019228616 0.22543741 -212.31351 0 804600 -212.31351 -212.31351 0.068883793 0.058439283 0.11916723 0.029044873 -212.31351 0 804700 -212.31351 -212.31351 0.0018910796 -0.0076222445 -0.013311161 0.026606644 -212.31351 0 804800 -212.31351 -212.31351 0.00010624528 0.00011927209 5.1158006e-05 0.00014830574 -212.31351 0 804888 -212.31351 -212.31351 -1.2556348e-06 -7.6242691e-07 -2.1863883e-06 -8.1808921e-07 -212.31351 0 Loop time of 30.2505 on 1 procs for 939 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.313317823 -212.31351474 -212.31351474 Force two-norm initial, final = 0.215468 7.99437e-09 Force max component initial, final = 0.14369 6.8503e-09 Final line search alpha, max atom move = 1 6.8503e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.235 | 28.235 | 28.235 | 0.0 | 93.34 Neigh | 0.14434 | 0.14434 | 0.14434 | 0.0 | 0.48 Comm | 0.52849 | 0.52849 | 0.52849 | 0.0 | 1.75 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.079302 | 0.079302 | 0.079302 | 0.0 | 0.26 Other | | 1.263 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 804888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804888 -212.33926 -212.33926 -10.816605 61.927619 -35.580018 -58.797416 -212.33926 0 804900 -212.33953 -212.33953 -2.2293409 -4.5382669 -3.5879827 1.4382271 -212.33953 0 805000 -212.33959 -212.33959 1.3695532 1.1037999 1.6883445 1.3165151 -212.33959 0 805100 -212.3396 -212.3396 -0.30147216 -0.2994272 -0.081268582 -0.5237207 -212.3396 0 805200 -212.3396 -212.3396 0.31622364 0.33095709 0.45135475 0.16635907 -212.3396 0 805300 -212.3396 -212.3396 -0.015441384 0.034094405 -0.046572255 -0.033846302 -212.3396 0 805400 -212.3396 -212.3396 -0.0042145474 -0.0038589301 -0.0055381592 -0.0032465529 -212.3396 0 805469 -212.3396 -212.3396 0.00023980892 -0.00024270546 0.0009650517 -2.9194774e-06 -212.3396 0 Loop time of 19.3133 on 1 procs for 581 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.339261113 -212.339602604 -212.339602604 Force two-norm initial, final = 0.292589 3.14105e-06 Force max component initial, final = 0.194009 3.02358e-06 Final line search alpha, max atom move = 1 3.02358e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.122 | 17.122 | 17.122 | 0.0 | 88.65 Neigh | 0.90502 | 0.90502 | 0.90502 | 0.0 | 4.69 Comm | 0.37327 | 0.37327 | 0.37327 | 0.0 | 1.93 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.9119 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 805469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805469 -212.36938 -212.36938 -14.855546 74.375478 -45.548159 -73.393957 -212.36938 0 805500 -212.36982 -212.36982 -7.5155754 -6.5272346 -13.856075 -2.163417 -212.36982 0 805600 -212.36986 -212.36986 -0.69175567 -2.2957443 0.41141541 -0.19093807 -212.36986 0 805700 -212.36986 -212.36986 0.48432379 -0.13342291 0.67448628 0.91190799 -212.36986 0 805800 -212.36986 -212.36986 -0.55676513 -0.73294458 -0.72304257 -0.21430824 -212.36986 0 805900 -212.36986 -212.36986 -0.013942157 -0.0082875831 -0.028911499 -0.00462739 -212.36986 0 806000 -212.36986 -212.36986 0.00061914236 0.00064144852 -0.00091217303 0.0021281516 -212.36986 0 806100 -212.36986 -212.36986 9.4423255e-06 8.503564e-05 7.9867805e-06 -6.4695444e-05 -212.36986 0 806125 -212.36986 -212.36986 -3.0799896e-07 -1.4339918e-07 -1.8486392e-06 1.0680415e-06 -212.36986 0 Loop time of 21.5145 on 1 procs for 656 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.369375982 -212.3698605 -212.3698605 Force two-norm initial, final = 0.360118 1.90789e-08 Force max component initial, final = 0.232989 5.79161e-09 Final line search alpha, max atom move = 1 5.79161e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.737 | 19.737 | 19.737 | 0.0 | 91.74 Neigh | 0.5224 | 0.5224 | 0.5224 | 0.0 | 2.43 Comm | 0.329 | 0.329 | 0.329 | 0.0 | 1.53 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.9244 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 806125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806125 -212.4008 -212.4008 -13.723242 82.261083 -53.767787 -69.663022 -212.4008 0 806200 -212.40131 -212.40131 -0.19645008 -0.20535339 -0.35916209 -0.024834773 -212.40131 0 806300 -212.40132 -212.40132 -0.0020849504 0.094860111 -0.17145521 0.07034025 -212.40132 0 806400 -212.40132 -212.40132 -0.044647899 -0.087747736 0.017073231 -0.063269192 -212.40132 0 806500 -212.40132 -212.40132 0.0249685 0.030579271 0.021194846 0.023131382 -212.40132 0 806600 -212.40132 -212.40132 0.00036708273 -0.0028227534 0.013978352 -0.01005435 -212.40132 0 806609 -212.40132 -212.40132 -8.2400478e-05 0.00024322294 0.00025320715 -0.00074363152 -212.40132 0 Loop time of 15.8196 on 1 procs for 484 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.400796404 -212.401316606 -212.401316606 Force two-norm initial, final = 0.380407 3.8341e-06 Force max component initial, final = 0.257666 2.32954e-06 Final line search alpha, max atom move = 1 2.32954e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.637 | 14.637 | 14.637 | 0.0 | 92.52 Neigh | 0.37533 | 0.37533 | 0.37533 | 0.0 | 2.37 Comm | 0.19773 | 0.19773 | 0.19773 | 0.0 | 1.25 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.14 Other | | 0.5881 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806609 -212.42993 -212.42993 -10.691985 89.070176 -59.156326 -61.989803 -212.42993 0 806700 -212.43038 -212.43038 0.58275343 -0.36923306 1.4387316 0.6787617 -212.43038 0 806800 -212.43039 -212.43039 0.012990221 -0.0022357988 0.030427583 0.010778878 -212.43039 0 806900 -212.43039 -212.43039 0.0066776744 0.027618313 0.032586686 -0.040171976 -212.43039 0 806980 -212.43039 -212.43039 -9.5187747e-05 -9.49882e-05 -6.6333134e-05 -0.00012424191 -212.43039 0 Loop time of 12.4666 on 1 procs for 371 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 = -212.429932345 -212.4303913 -212.4303913 Force two-norm initial, final = 0.389661 1.29002e-06 Force max component initial, final = 0.278967 3.89169e-07 Final line search alpha, max atom move = 1 3.89169e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 87.81 Neigh | 0.74557 | 0.74557 | 0.74557 | 0.0 | 5.98 Comm | 0.26921 | 0.26921 | 0.26921 | 0.0 | 2.16 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.021254 | 0.021254 | 0.021254 | 0.0 | 0.17 Other | | 0.4831 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806980 -212.45267 -212.45267 -8.2477396 88.418919 -63.404333 -49.757805 -212.45267 0 807000 -212.45296 -212.45296 -1.0298208 -0.75382077 -1.1575811 -1.1780605 -212.45296 0 807100 -212.453 -212.453 0.028602854 0.56829367 0.012367765 -0.49485288 -212.453 0 807200 -212.453 -212.453 -0.10326929 -0.065269372 0.047937796 -0.2924763 -212.453 0 807300 -212.453 -212.453 -0.19227988 -0.50788564 -0.015817649 -0.05313636 -212.453 0 807400 -212.453 -212.453 0.065350469 0.23160671 0.016303526 -0.051858831 -212.453 0 807500 -212.453 -212.453 -0.0032990327 -0.0049941403 -0.000478785 -0.0044241728 -212.453 0 807600 -212.453 -212.453 -5.7526016e-06 -1.0071395e-05 -6.5280916e-06 -6.5831819e-07 -212.453 0 807700 -212.453 -212.453 -2.6688037e-08 4.1419441e-09 -6.9129429e-08 -1.5076626e-08 -212.453 0 807746 -212.453 -212.453 -3.3497945e-07 -2.6168638e-07 -2.9909471e-07 -4.4415728e-07 -212.453 0 Loop time of 24.7513 on 1 procs for 766 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.452674219 -212.452998628 -212.452998628 Force two-norm initial, final = 0.37633 1.99473e-09 Force max component initial, final = 0.276908 1.39114e-09 Final line search alpha, max atom move = 1 1.39114e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.071 | 23.071 | 23.071 | 0.0 | 93.21 Neigh | 0.244 | 0.244 | 0.244 | 0.0 | 0.99 Comm | 0.33727 | 0.33727 | 0.33727 | 0.0 | 1.36 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0029118 | 0.0029118 | 0.0029118 | 0.0 | 0.01 Other | | 1.096 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807746 -212.46505 -212.46505 -6.2000785 77.274169 -66.19586 -29.678544 -212.46505 0 807800 -212.4652 -212.4652 0.58062182 0.2223216 0.38217351 1.1373703 -212.4652 0 807900 -212.4652 -212.4652 0.061436632 0.046520144 0.081364974 0.056424778 -212.4652 0 808000 -212.4652 -212.4652 0.071921666 0.083422698 -0.054012157 0.18635446 -212.4652 0 808100 -212.4652 -212.4652 -0.0023466805 -0.0054512547 -0.00076825441 -0.0008205324 -212.4652 0 808200 -212.4652 -212.4652 -0.0052051091 -0.0064785461 -0.0049551558 -0.0041816253 -212.4652 0 808300 -212.4652 -212.4652 -0.00043455518 -0.00042798656 -0.00080297434 -7.2704648e-05 -212.4652 0 808400 -212.4652 -212.4652 -8.9854461e-05 3.3195582e-05 -6.8595171e-05 -0.00023416379 -212.4652 0 808500 -212.4652 -212.4652 -4.047914e-06 -2.8962771e-06 -5.320192e-06 -3.9272727e-06 -212.4652 0 808600 -212.4652 -212.4652 3.1026917e-08 -5.3823398e-08 -3.6979599e-08 1.8388375e-07 -212.4652 0 808695 -212.4652 -212.4652 1.164952e-07 3.9264454e-08 1.7364328e-07 1.3657787e-07 -212.4652 0 Loop time of 30.5651 on 1 procs for 949 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.465048516 -212.465204182 -212.465204182 Force two-norm initial, final = 0.33252 7.04336e-10 Force max component initial, final = 0.241993 5.43927e-10 Final line search alpha, max atom move = 1 5.43927e-10 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.753 | 28.753 | 28.753 | 0.0 | 94.07 Neigh | 0.1911 | 0.1911 | 0.1911 | 0.0 | 0.63 Comm | 0.42764 | 0.42764 | 0.42764 | 0.0 | 1.40 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 0.01 Other | | 1.191 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 808695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808695 -212.46339 -212.46339 0.86806829 64.582372 -65.617753 3.6395864 -212.46339 0 808700 -212.46345 -212.46345 1.6364723 -0.084439828 0.91578946 4.0780672 -212.46345 0 808800 -212.46345 -212.46345 -0.022015363 -0.0041840174 -0.1072888 0.045426728 -212.46345 0 808900 -212.46345 -212.46345 -0.020139682 0.01550081 0.029360149 -0.10528001 -212.46345 0 809000 -212.46345 -212.46345 -0.12701005 -0.095285886 -0.19128886 -0.094455392 -212.46345 0 809100 -212.46345 -212.46345 0.0020564609 -0.0084732309 0.014155998 0.00048661518 -212.46345 0 809200 -212.46345 -212.46345 0.00064592161 0.00077517189 0.00049582721 0.00066676572 -212.46345 0 809217 -212.46345 -212.46345 -1.964218e-06 -8.341711e-06 -1.9916668e-06 4.4407237e-06 -212.46345 0 Loop time of 16.846 on 1 procs for 522 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.463385061 -212.463454986 -212.463454986 Force two-norm initial, final = 0.288628 7.7001e-08 Force max component initial, final = 0.205481 2.61145e-08 Final line search alpha, max atom move = 1 2.61145e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.069 | 16.069 | 16.069 | 0.0 | 95.39 Neigh | 0.011472 | 0.011472 | 0.011472 | 0.0 | 0.07 Comm | 0.18327 | 0.18327 | 0.18327 | 0.0 | 1.09 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.13 Other | | 0.5606 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 809217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809217 -212.44521 -212.44521 8.2035355 46.787598 -61.445883 39.268892 -212.44521 0 809300 -212.4454 -212.4454 0.3121909 -0.20195861 0.38678755 0.75174377 -212.4454 0 809400 -212.44541 -212.44541 0.15305697 -0.38237234 0.64510594 0.19643732 -212.44541 0 809500 -212.44541 -212.44541 -0.0093351683 -0.030705729 -0.0080391393 0.010739363 -212.44541 0 809600 -212.44541 -212.44541 0.0021297156 0.0099809018 -0.015676306 0.012084551 -212.44541 0 809700 -212.44541 -212.44541 0.00037385468 0.00037703179 0.00046755139 0.00027698085 -212.44541 0 809800 -212.44541 -212.44541 1.4670888e-07 1.1491733e-06 -1.7916768e-07 -5.2987894e-07 -212.44541 0 809812 -212.44541 -212.44541 6.4042888e-06 3.9776167e-05 2.1254636e-05 -4.1817937e-05 -212.44541 0 Loop time of 19.3373 on 1 procs for 595 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 = -212.44520597 -212.445406204 -212.445406204 Force two-norm initial, final = 0.272892 1.93341e-07 Force max component initial, final = 0.192418 1.30945e-07 Final line search alpha, max atom move = 1 1.30945e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.16 | 18.16 | 18.16 | 0.0 | 93.91 Neigh | 0.20641 | 0.20641 | 0.20641 | 0.0 | 1.07 Comm | 0.20598 | 0.20598 | 0.20598 | 0.0 | 1.07 Output | 0.02069 | 0.02069 | 0.02069 | 0.0 | 0.11 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.01 Other | | 0.7426 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809812 -212.40974 -212.40974 15.599375 20.976856 -56.994809 82.816077 -212.40974 0 809900 -212.41035 -212.41035 -0.29452828 -1.5893671 0.23025721 0.47552508 -212.41035 0 810000 -212.41037 -212.41037 -0.21960092 1.0699203 -0.98316848 -0.74555464 -212.41037 0 810100 -212.41037 -212.41037 -0.13866188 -0.62991033 0.11736086 0.096563815 -212.41037 0 810200 -212.41037 -212.41037 0.0062735704 -0.00043489637 -0.0029566925 0.0222123 -212.41037 0 810300 -212.41037 -212.41037 0.001266188 -0.037102419 -0.014898673 0.055799656 -212.41037 0 810400 -212.41037 -212.41037 -0.0068209274 -0.0038131981 -0.0074188233 -0.0092307607 -212.41037 0 810500 -212.41037 -212.41037 0.00060055028 -1.9579402e-05 0.00057134133 0.0012498889 -212.41037 0 810600 -212.41037 -212.41037 3.2420721e-05 4.7254503e-05 -7.3342811e-06 5.734194e-05 -212.41037 0 810700 -212.41037 -212.41037 1.3259724e-06 4.0830134e-07 2.1627872e-06 1.4068288e-06 -212.41037 0 810800 -212.41037 -212.41037 6.0742045e-07 1.2523364e-06 6.9280638e-07 -1.2288139e-07 -212.41037 0 810900 -212.41037 -212.41037 1.6956725e-07 1.954179e-06 -1.6277716e-06 1.8229428e-07 -212.41037 0 810911 -212.41037 -212.41037 -4.9523445e-09 1.8919615e-08 -8.7764002e-09 -2.5000248e-08 -212.41037 0 Loop time of 35.8699 on 1 procs for 1099 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.409739888 -212.410366722 -212.410366722 Force two-norm initial, final = 0.326472 7.84758e-10 Force max component initial, final = 0.259352 1.96564e-10 Final line search alpha, max atom move = 1 1.96564e-10 Iterations, force evaluations = 1099 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.913 | 32.913 | 32.913 | 0.0 | 91.76 Neigh | 0.8249 | 0.8249 | 0.8249 | 0.0 | 2.30 Comm | 0.53007 | 0.53007 | 0.53007 | 0.0 | 1.48 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0025074 | 0.0025074 | 0.0025074 | 0.0 | 0.01 Other | | 1.599 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810911 -212.35832 -212.35832 22.187375 -3.5874477 -49.832428 119.982 -212.35832 0 811000 -212.35961 -212.35961 0.069699357 -3.4930555 -0.23314355 3.9352971 -212.35961 0 811100 -212.35962 -212.35962 -0.13736651 -0.20205536 0.036954469 -0.24699864 -212.35962 0 811200 -212.35962 -212.35962 -0.10808468 -0.06453547 -0.06620537 -0.19351319 -212.35962 0 811300 -212.35962 -212.35962 -0.10089669 0.2388491 -0.32221951 -0.21931966 -212.35962 0 811400 -212.35962 -212.35962 -0.00078725433 -0.013263191 -0.0048345798 0.015736008 -212.35962 0 811500 -212.35962 -212.35962 -2.5777115e-05 -9.1545323e-05 0.00012122292 -0.00010700895 -212.35962 0 811600 -212.35962 -212.35962 1.5467963e-05 5.5878368e-05 -5.0361054e-05 4.0886574e-05 -212.35962 0 811700 -212.35962 -212.35962 -2.7358961e-09 2.2912713e-07 -9.5602954e-09 -2.2777452e-07 -212.35962 0 811725 -212.35962 -212.35962 4.8082928e-08 9.4983865e-08 1.1968752e-08 3.7296167e-08 -212.35962 0 Loop time of 26.5269 on 1 procs for 814 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.358323966 -212.359616565 -212.359616565 Force two-norm initial, final = 0.415177 3.59611e-10 Force max component initial, final = 0.375781 2.97544e-10 Final line search alpha, max atom move = 1 2.97544e-10 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.623 | 24.623 | 24.623 | 0.0 | 92.82 Neigh | 0.53418 | 0.53418 | 0.53418 | 0.0 | 2.01 Comm | 0.39976 | 0.39976 | 0.39976 | 0.0 | 1.51 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.07 Other | | 0.9501 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 811725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811725 -212.29388 -212.29388 25.832895 -27.603574 -42.125795 147.22805 -212.29388 0 811800 -212.29576 -212.29576 1.2868853 11.624855 -4.2334607 -3.5307386 -212.29576 0 811900 -212.29584 -212.29584 -0.033129228 0.0052173353 0.60910479 -0.71370981 -212.29584 0 812000 -212.29584 -212.29584 0.22210194 0.4003494 -0.042197944 0.30815435 -212.29584 0 812100 -212.29585 -212.29585 0.57219451 0.47996078 0.4098899 0.82673285 -212.29585 0 812200 -212.29585 -212.29585 0.001209459 0.016846577 0.016423656 -0.029641856 -212.29585 0 812267 -212.29585 -212.29585 -0.00321236 -0.0026384564 -0.0011765121 -0.0058221115 -212.29585 0 Loop time of 18.5059 on 1 procs for 542 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.293883787 -212.295845528 -212.295845528 Force two-norm initial, final = 0.498247 2.36642e-05 Force max component initial, final = 0.461184 1.82332e-05 Final line search alpha, max atom move = 1 1.82332e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.439 | 16.439 | 16.439 | 0.0 | 88.83 Neigh | 0.98093 | 0.98093 | 0.98093 | 0.0 | 5.30 Comm | 0.40327 | 0.40327 | 0.40327 | 0.0 | 2.18 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.01 Other | | 0.6815 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 812267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812267 -212.22047 -212.22047 33.225773 -44.418455 -33.760102 177.85588 -212.22047 0 812300 -212.22287 -212.22287 -3.5239932 -1.9937161 -4.3647355 -4.2135281 -212.22287 0 812400 -212.22308 -212.22308 -0.59719412 -2.0413368 0.18202146 0.067732967 -212.22308 0 812500 -212.22308 -212.22308 -0.64957587 -1.435811 -0.46719727 -0.045719354 -212.22308 0 812600 -212.22309 -212.22309 0.2216948 0.76497588 -0.16848418 0.068592691 -212.22309 0 812700 -212.22309 -212.22309 0.11885729 0.34980995 0.035347254 -0.028585331 -212.22309 0 812800 -212.22309 -212.22309 0.014933785 -0.04570954 0.24577659 -0.1552657 -212.22309 0 812900 -212.22309 -212.22309 0.11205551 0.15921313 -0.017797233 0.19475063 -212.22309 0 813000 -212.22309 -212.22309 -0.026881113 -0.049057688 -0.0063541926 -0.025231457 -212.22309 0 813100 -212.22309 -212.22309 -0.0001686462 -0.0025284415 0.001887604 0.0001348989 -212.22309 0 813200 -212.22309 -212.22309 -1.4662843e-07 -9.0861468e-07 -1.4540072e-06 1.9227366e-06 -212.22309 0 813300 -212.22309 -212.22309 1.0377234e-09 -1.054483e-09 2.0523669e-09 2.1152862e-09 -212.22309 0 813320 -212.22309 -212.22309 5.3348689e-09 -8.31805e-09 4.4272055e-09 1.9895451e-08 -212.22309 0 Loop time of 34.6188 on 1 procs for 1053 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.220471216 -212.22309252 -212.22309252 Force two-norm initial, final = 0.596126 7.31203e-11 Force max component initial, final = 0.557225 6.23173e-11 Final line search alpha, max atom move = 1 6.23173e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.394 | 31.394 | 31.394 | 0.0 | 90.69 Neigh | 0.98355 | 0.98355 | 0.98355 | 0.0 | 2.84 Comm | 0.69155 | 0.69155 | 0.69155 | 0.0 | 2.00 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0031202 | 0.0031202 | 0.0031202 | 0.0 | 0.01 Other | | 1.546 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 813320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813320 -212.14258 -212.14258 35.688701 -58.078737 -26.200511 191.34535 -212.14258 0 813400 -212.14538 -212.14538 1.5643665 2.5634344 0.87830152 1.2513638 -212.14538 0 813500 -212.14552 -212.14552 -1.5826591 -4.4496252 -4.1046756 3.8063235 -212.14552 0 813600 -212.14554 -212.14554 0.36927505 0.49295041 1.0692435 -0.45436874 -212.14554 0 813700 -212.14554 -212.14554 0.023379219 0.027957339 -0.034195457 0.076375774 -212.14554 0 813800 -212.14554 -212.14554 0.019554872 -0.01708149 0.02167747 0.054068635 -212.14554 0 813900 -212.14554 -212.14554 0.00039504475 0.00069848028 0.00048261766 4.0363054e-06 -212.14554 0 814000 -212.14554 -212.14554 6.0291304e-05 -7.7008803e-07 -0.00025680507 0.00043844907 -212.14554 0 814100 -212.14554 -212.14554 5.2328987e-09 3.7498608e-09 8.1078472e-09 3.8409883e-09 -212.14554 0 814178 -212.14554 -212.14554 1.4457295e-08 2.6693836e-08 1.2177702e-08 4.5003477e-09 -212.14554 0 Loop time of 28.764 on 1 procs for 858 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.142583508 -212.145541349 -212.145541349 Force two-norm initial, final = 0.644898 1.1017e-10 Force max component initial, final = 0.599625 8.36935e-11 Final line search alpha, max atom move = 1 8.36935e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.608 | 25.608 | 25.608 | 0.0 | 89.03 Neigh | 1.5522 | 1.5522 | 1.5522 | 0.0 | 5.40 Comm | 0.37196 | 0.37196 | 0.37196 | 0.0 | 1.29 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.01 Other | | 1.23 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 147 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 : 814178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814178 -212.0642 -212.0642 34.058105 -70.870874 -20.830254 193.87544 -212.0642 0 814200 -212.06658 -212.06658 9.7938276 5.3686127 8.3662715 15.646599 -212.06658 0 814300 -212.06717 -212.06717 -0.16078607 0.063565833 -0.38765177 -0.15827227 -212.06717 0 814400 -212.06718 -212.06718 0.1954558 0.28554203 0.047068562 0.25375682 -212.06718 0 814500 -212.06718 -212.06718 -0.030549925 -0.091450437 0.021244743 -0.021444081 -212.06718 0 814600 -212.06718 -212.06718 -0.01171966 0.0064439466 -0.028757357 -0.012845568 -212.06718 0 814700 -212.06718 -212.06718 -0.0028086235 -0.0092636467 0.0042060098 -0.0033682336 -212.06718 0 814800 -212.06718 -212.06718 0.0002790347 -0.0017957834 0.0020277403 0.00060514715 -212.06718 0 814900 -212.06718 -212.06718 -0.0014516829 -0.00020174205 -0.0013554171 -0.0027978895 -212.06718 0 814928 -212.06718 -212.06718 1.8874377e-06 3.1712983e-05 8.0843949e-06 -3.4135064e-05 -212.06718 0 Loop time of 24.8596 on 1 procs for 750 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.064200841 -212.067177377 -212.067177377 Force two-norm initial, final = 0.663187 7.99118e-07 Force max component initial, final = 0.607708 1.55596e-07 Final line search alpha, max atom move = 1 1.55596e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.474 | 22.474 | 22.474 | 0.0 | 90.41 Neigh | 1.082 | 1.082 | 1.082 | 0.0 | 4.35 Comm | 0.35863 | 0.35863 | 0.35863 | 0.0 | 1.44 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.09 Other | | 0.9221 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 814928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814928 -212.05073 -212.05073 7.9864369 -1.13295 -15.984684 41.076945 -212.05073 0 815000 -212.05086 -212.05086 0.23105852 0.56575001 0.16303928 -0.03561372 -212.05086 0 815100 -212.05086 -212.05086 0.11725575 0.15373044 -0.096118717 0.29415554 -212.05086 0 815200 -212.05086 -212.05086 0.026352747 -0.27976909 0.054512426 0.3043149 -212.05086 0 815300 -212.05086 -212.05086 -0.09104627 -0.10890626 -0.025410992 -0.13882156 -212.05086 0 815400 -212.05086 -212.05086 -0.078538567 -0.056328199 0.044968917 -0.22425642 -212.05086 0 815500 -212.05086 -212.05086 -0.040807885 -0.070370972 -0.087923404 0.035870722 -212.05086 0 815600 -212.05086 -212.05086 -0.025700905 -0.012881187 0.0064932133 -0.070714741 -212.05086 0 815692 -212.05086 -212.05086 0.00028432514 0.0032350369 0.0013009338 -0.0036829953 -212.05086 0 Loop time of 24.6568 on 1 procs for 764 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.050727398 -212.050857444 -212.050857444 Force two-norm initial, final = 0.1408 1.60828e-05 Force max component initial, final = 0.128789 1.15468e-05 Final line search alpha, max atom move = 1 1.15468e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.146 | 23.146 | 23.146 | 0.0 | 93.87 Neigh | 0.064622 | 0.064622 | 0.064622 | 0.0 | 0.26 Comm | 0.3977 | 0.3977 | 0.3977 | 0.0 | 1.61 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.01 Other | | 1.047 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 815692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815692 -211.9707 -211.9707 33.180922 -76.653951 -18.466484 194.6632 -211.9707 0 815700 -211.97276 -211.97276 46.300314 -24.705466 94.923552 68.682855 -211.97276 0 815800 -211.97357 -211.97357 0.11465354 -0.5628803 0.41465531 0.4921856 -211.97357 0 815900 -211.97358 -211.97358 0.40879409 0.85813796 0.068864989 0.29937931 -211.97358 0 816000 -211.97358 -211.97358 -0.065957851 0.044957035 0.020087448 -0.26291804 -211.97358 0 816100 -211.97358 -211.97358 -0.0094640794 -0.011012553 0.040339766 -0.057719452 -211.97358 0 816200 -211.97358 -211.97358 -0.0040245683 0.0095179785 -0.012896622 -0.0086950615 -211.97358 0 816300 -211.97358 -211.97358 -0.00037671564 -0.0004050953 1.1874072e-05 -0.0007369257 -211.97358 0 816400 -211.97358 -211.97358 -5.723787e-07 -6.4870301e-05 5.9849573e-05 3.3035917e-06 -211.97358 0 816500 -211.97358 -211.97358 4.3759834e-09 1.1009903e-08 1.0644668e-08 -8.526621e-09 -211.97358 0 816600 -211.97358 -211.97358 -6.345419e-10 1.6119695e-09 -2.4205257e-09 -1.0950695e-09 -211.97358 0 816659 -211.97358 -211.97358 -7.8061614e-10 5.50301e-10 -1.0757054e-09 -1.816444e-09 -211.97358 0 Loop time of 31.5975 on 1 procs for 967 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.970697926 -211.973583478 -211.973583478 Force two-norm initial, final = 0.670989 6.89863e-12 Force max component initial, final = 0.610365 5.69423e-12 Final line search alpha, max atom move = 1 5.69423e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.37 | 29.37 | 29.37 | 0.0 | 92.95 Neigh | 0.44394 | 0.44394 | 0.44394 | 0.0 | 1.40 Comm | 0.58104 | 0.58104 | 0.58104 | 0.0 | 1.84 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0022626 | 0.0022626 | 0.0022626 | 0.0 | 0.01 Other | | 1.199 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 816659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816659 -211.90019 -211.90019 30.872348 -74.543596 -12.756828 179.91747 -211.90019 0 816700 -211.9025 -211.9025 -16.344825 -17.463251 -25.569791 -6.0014343 -211.9025 0 816800 -211.9026 -211.9026 0.44655007 0.943293 -0.19911562 0.59547284 -211.9026 0 816900 -211.9026 -211.9026 -0.0014648039 -0.26903886 0.35492674 -0.090282296 -211.9026 0 817000 -211.9026 -211.9026 -0.01062613 -0.1288571 0.16082339 -0.063844679 -211.9026 0 817100 -211.9026 -211.9026 0.010138212 -0.032442703 0.036808358 0.02604898 -211.9026 0 817200 -211.9026 -211.9026 -0.0098891088 0.0072249572 -0.037883852 0.00099156889 -211.9026 0 817300 -211.9026 -211.9026 -0.0027345967 -0.017062382 0.0094966893 -0.00063809733 -211.9026 0 817400 -211.9026 -211.9026 -0.00025639491 -0.0014426347 -0.0014051264 0.0020785764 -211.9026 0 817500 -211.9026 -211.9026 -2.8017101e-07 3.1447351e-06 -3.481595e-06 -5.0365318e-07 -211.9026 0 817600 -211.9026 -211.9026 -5.2399183e-10 -1.0050688e-09 -2.6044984e-10 -3.0645682e-10 -211.9026 0 817679 -211.9026 -211.9026 1.5144741e-09 3.9029687e-09 2.1414218e-09 -1.500968e-09 -211.9026 0 Loop time of 33.3235 on 1 procs for 1020 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.900188857 -211.902601019 -211.902601019 Force two-norm initial, final = 0.623446 1.56668e-11 Force max component initial, final = 0.564275 1.22469e-11 Final line search alpha, max atom move = 1 1.22469e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.62 | 30.62 | 30.62 | 0.0 | 91.89 Neigh | 0.67391 | 0.67391 | 0.67391 | 0.0 | 2.02 Comm | 0.5611 | 0.5611 | 0.5611 | 0.0 | 1.68 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.01857 | 0.01857 | 0.01857 | 0.0 | 0.06 Other | | 1.449 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 817679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817679 -211.83831 -211.83831 29.001247 -66.286329 -8.9644817 162.25455 -211.83831 0 817700 -211.83993 -211.83993 -4.2816872 15.214827 -18.98395 -9.0759384 -211.83993 0 817800 -211.8402 -211.8402 -2.0351509 -2.7534971 -2.3102567 -1.0416989 -211.8402 0 817900 -211.8402 -211.8402 -0.1357917 -0.39182585 -0.072026128 0.056476895 -211.8402 0 818000 -211.8402 -211.8402 0.54128867 0.30142746 0.46071369 0.86172485 -211.8402 0 818100 -211.8402 -211.8402 -0.00080330554 0.017198138 -0.013703365 -0.0059046892 -211.8402 0 818200 -211.8402 -211.8402 0.00010003199 -0.0010795089 -0.00060222097 0.0019818259 -211.8402 0 818300 -211.8402 -211.8402 1.0490334e-06 2.4611439e-06 -2.7104604e-07 9.5700244e-07 -211.8402 0 818321 -211.8402 -211.8402 -1.1141607e-05 -6.3738266e-06 -1.6342143e-05 -1.0708852e-05 -211.8402 0 Loop time of 20.4698 on 1 procs for 642 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.838307789 -211.840204877 -211.840204877 Force two-norm initial, final = 0.560327 6.47059e-08 Force max component initial, final = 0.508999 5.12741e-08 Final line search alpha, max atom move = 1 5.12741e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.589 | 18.589 | 18.589 | 0.0 | 90.81 Neigh | 0.54097 | 0.54097 | 0.54097 | 0.0 | 2.64 Comm | 0.29704 | 0.29704 | 0.29704 | 0.0 | 1.45 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 1.041 | | | 5.09 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: 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 : 818321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818321 -211.78678 -211.78678 25.470256 -54.403468 -4.3065495 135.12079 -211.78678 0 818400 -211.78808 -211.78808 -6.5171974 -14.403318 -8.112029 2.9637546 -211.78808 0 818500 -211.7881 -211.7881 0.15474178 0.19675547 0.08691488 0.18055498 -211.7881 0 818600 -211.7881 -211.7881 0.2309894 0.27076154 0.26989736 0.15230929 -211.7881 0 818700 -211.7881 -211.7881 -0.19119033 -0.12525145 -0.22387107 -0.22444845 -211.7881 0 818800 -211.7881 -211.7881 0.00138662 0.0012865558 0.0015847065 0.0012885977 -211.7881 0 818900 -211.7881 -211.7881 -1.6440483e-05 -0.0013550172 1.9551965e-05 0.0012861438 -211.7881 0 819000 -211.7881 -211.7881 -3.4063757e-06 -4.5762098e-06 -2.577524e-06 -3.0653932e-06 -211.7881 0 819100 -211.7881 -211.7881 2.4797342e-08 6.6720276e-08 1.427288e-08 -6.6011295e-09 -211.7881 0 819200 -211.7881 -211.7881 6.0930346e-10 3.8609808e-10 5.7457677e-10 8.6723552e-10 -211.7881 0 819241 -211.7881 -211.7881 7.4395856e-10 1.5852575e-09 1.2767898e-09 -6.301716e-10 -211.7881 0 Loop time of 28.5184 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 = -211.786776533 -211.788099726 -211.788099726 Force two-norm initial, final = 0.465436 6.95266e-12 Force max component initial, final = 0.423978 4.97604e-12 Final line search alpha, max atom move = 1 4.97604e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.151 | 26.151 | 26.151 | 0.0 | 91.70 Neigh | 0.70143 | 0.70143 | 0.70143 | 0.0 | 2.46 Comm | 0.3258 | 0.3258 | 0.3258 | 0.0 | 1.14 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.06 Other | | 1.322 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 819241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819241 -211.74686 -211.74686 18.429003 -44.09472 -5.9115399 105.29327 -211.74686 0 819300 -211.74762 -211.74762 -0.43994572 -0.54516834 -5.4221827 4.6475139 -211.74762 0 819400 -211.74764 -211.74764 0.21485848 0.032595988 0.7261098 -0.11413035 -211.74764 0 819500 -211.74765 -211.74765 0.0096905929 0.13015048 0.066559741 -0.16763844 -211.74765 0 819600 -211.74765 -211.74765 -0.39009267 0.098363762 -0.3206356 -0.94800617 -211.74765 0 819700 -211.74765 -211.74765 -0.047995627 -0.067242342 -0.073590851 -0.0031536874 -211.74765 0 819800 -211.74765 -211.74765 -0.0028065039 -0.003250209 -0.0030276595 -0.0021416431 -211.74765 0 819900 -211.74765 -211.74765 5.1061272e-06 -7.4435922e-05 3.099757e-05 5.8756733e-05 -211.74765 0 820000 -211.74765 -211.74765 -3.0812648e-05 -1.7352617e-05 -1.2689406e-05 -6.2395921e-05 -211.74765 0 820100 -211.74765 -211.74765 -9.5171192e-09 -1.3110091e-08 -1.3417372e-08 -2.0238951e-09 -211.74765 0 820200 -211.74765 -211.74765 -3.6823015e-09 1.0249288e-09 6.9869493e-09 -1.9058782e-08 -211.74765 0 820300 -211.74765 -211.74765 -6.2470378e-10 -6.7207599e-10 -1.9447544e-10 -1.0075599e-09 -211.74765 0 820364 -211.74765 -211.74765 9.6846363e-11 -3.4837082e-11 7.037439e-11 2.5500178e-10 -211.74765 0 Loop time of 34.7101 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.74685663 -211.747645456 -211.747645456 Force two-norm initial, final = 0.365013 1.07181e-12 Force max component initial, final = 0.330455 8.00238e-13 Final line search alpha, max atom move = 1 8.00238e-13 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.275 | 32.275 | 32.275 | 0.0 | 92.99 Neigh | 0.45649 | 0.45649 | 0.45649 | 0.0 | 1.32 Comm | 0.60113 | 0.60113 | 0.60113 | 0.0 | 1.73 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0025277 | 0.0025277 | 0.0025277 | 0.0 | 0.01 Other | | 1.374 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 820364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820364 -211.71922 -211.71922 13.404021 -31.331368 -2.3824229 73.925854 -211.71922 0 820400 -211.71958 -211.71958 -11.046807 -16.776998 -11.515928 -4.8474947 -211.71958 0 820500 -211.7196 -211.7196 0.90566408 0.59340923 0.0099082495 2.1136748 -211.7196 0 820600 -211.7196 -211.7196 0.12790872 0.031206014 0.37080058 -0.018280438 -211.7196 0 820700 -211.7196 -211.7196 0.29138232 0.48047322 0.12692083 0.26675289 -211.7196 0 820800 -211.7196 -211.7196 -0.00025550798 0.0031719874 0.015299406 -0.019237918 -211.7196 0 820900 -211.7196 -211.7196 -0.0026257474 -0.0061517369 -0.0020109164 0.00028541117 -211.7196 0 821000 -211.7196 -211.7196 0.00014165855 -0.0023742397 0.0053069587 -0.0025077433 -211.7196 0 821100 -211.7196 -211.7196 -3.5065937e-06 0.00025337524 -0.00025060165 -1.3293369e-05 -211.7196 0 821200 -211.7196 -211.7196 -1.3618936e-07 -1.3667136e-07 -1.4002647e-07 -1.3187024e-07 -211.7196 0 821300 -211.7196 -211.7196 1.9709657e-09 1.6252549e-09 5.1430534e-09 -8.5541116e-10 -211.7196 0 821302 -211.7196 -211.7196 1.8280373e-09 1.8499396e-09 2.5618259e-10 3.3779898e-09 -211.7196 0 Loop time of 28.8471 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.719215476 -211.719602534 -211.719602534 Force two-norm initial, final = 0.256485 1.37021e-11 Force max component initial, final = 0.232046 1.06026e-11 Final line search alpha, max atom move = 1 1.06026e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.448 | 26.448 | 26.448 | 0.0 | 91.68 Neigh | 0.6145 | 0.6145 | 0.6145 | 0.0 | 2.13 Comm | 0.49814 | 0.49814 | 0.49814 | 0.0 | 1.73 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 1.284 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 821302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821302 -211.70432 -211.70432 5.4820296 -18.80972 -0.9907823 36.246591 -211.70432 0 821400 -211.70443 -211.70443 0.050755803 0.099261403 1.1291619 -1.0761559 -211.70443 0 821500 -211.70443 -211.70443 -0.040513302 0.23994413 -0.55824538 0.19676135 -211.70443 0 821600 -211.70443 -211.70443 0.081944254 -0.025583635 0.061748292 0.20966811 -211.70443 0 821700 -211.70443 -211.70443 0.0018550481 0.0061655838 -0.0023712454 0.0017708059 -211.70443 0 821800 -211.70443 -211.70443 3.9290679e-05 -0.0001888969 -7.0622854e-05 0.00037739179 -211.70443 0 821900 -211.70443 -211.70443 2.4641315e-05 4.3532323e-05 4.8707304e-05 -1.8315681e-05 -211.70443 0 822000 -211.70443 -211.70443 7.2137974e-06 1.7336195e-05 -2.0639185e-06 6.3691155e-06 -211.70443 0 822100 -211.70443 -211.70443 6.1116471e-08 1.880241e-08 6.1940092e-08 1.0260691e-07 -211.70443 0 822200 -211.70443 -211.70443 -8.1806621e-10 -1.8655953e-09 -3.1773414e-09 2.588738e-09 -211.70443 0 822300 -211.70443 -211.70443 2.1724757e-09 9.1558816e-09 -3.3611233e-09 7.2266883e-10 -211.70443 0 822400 -211.70443 -211.70443 1.4947147e-10 2.8811748e-10 -2.5573513e-10 4.1603207e-10 -211.70443 0 822416 -211.70443 -211.70443 -1.0625718e-10 -2.5181778e-10 2.6570268e-11 -9.3524036e-11 -211.70443 0 Loop time of 33.9476 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.704318556 -211.704428786 -211.704428786 Force two-norm initial, final = 0.130777 1.06562e-12 Force max component initial, final = 0.113787 7.90602e-13 Final line search alpha, max atom move = 1 7.90602e-13 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.953 | 31.953 | 31.953 | 0.0 | 94.12 Neigh | 0.20203 | 0.20203 | 0.20203 | 0.0 | 0.60 Comm | 0.58442 | 0.58442 | 0.58442 | 0.0 | 1.72 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0024118 | 0.0024118 | 0.0024118 | 0.0 | 0.01 Other | | 1.205 | | | 3.55 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: 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 = 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 : 822416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822416 -211.70245 -211.70245 2.0662432 -1.4821971 1.1569785 6.5239483 -211.70245 0 822500 -211.70246 -211.70246 -0.24361662 -0.96595932 -0.013719737 0.2488292 -211.70246 0 822600 -211.70246 -211.70246 0.033576618 0.0091984553 0.055392617 0.036138781 -211.70246 0 822700 -211.70246 -211.70246 -0.029395562 -0.036579375 -0.048158888 -0.0034484227 -211.70246 0 822800 -211.70246 -211.70246 0.00012092912 0.0012717479 -0.00041104111 -0.00049791942 -211.70246 0 822883 -211.70246 -211.70246 0.00048402415 0.00063442522 0.0010398591 -0.00022221183 -211.70246 0 Loop time of 14.2262 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.702453235 -211.702461668 -211.702461668 Force two-norm initial, final = 0.0224193 3.92634e-06 Force max component initial, final = 0.0204814 3.26457e-06 Final line search alpha, max atom move = 1 3.26457e-06 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 91.54 Neigh | 0.16672 | 0.16672 | 0.16672 | 0.0 | 1.17 Comm | 0.21947 | 0.21947 | 0.21947 | 0.0 | 1.54 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.8166 | | | 5.74 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822883 -211.71364 -211.71364 -7.5003868 8.2905874 -1.1879937 -29.603754 -211.71364 0 822900 -211.7137 -211.7137 4.060209 6.1486128 0.98603676 5.0459775 -211.7137 0 823000 -211.71371 -211.71371 0.53717324 1.0469321 0.80909915 -0.24451151 -211.71371 0 823100 -211.71371 -211.71371 -0.22103885 -0.20612126 -0.63388297 0.17688769 -211.71371 0 823200 -211.71371 -211.71371 -0.095620517 0.071314043 -0.34628586 -0.011889738 -211.71371 0 823300 -211.71371 -211.71371 0.019812601 -0.0086178536 0.13418251 -0.066126857 -211.71371 0 823400 -211.71371 -211.71371 -0.011747702 -0.013259566 -0.054972581 0.032989042 -211.71371 0 823500 -211.71371 -211.71371 -0.010216543 0.032346108 -0.055667313 -0.0073284263 -211.71371 0 823584 -211.71371 -211.71371 0.0068895216 0.016189247 0.0054591747 -0.00097985682 -211.71371 0 Loop time of 21.3588 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 = -211.713643832 -211.713713903 -211.713713903 Force two-norm initial, final = 0.0985623 6.12833e-05 Force max component initial, final = 0.0929398 5.08211e-05 Final line search alpha, max atom move = 1 5.08211e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.753 | 19.753 | 19.753 | 0.0 | 92.48 Neigh | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.76 Comm | 0.56102 | 0.56102 | 0.56102 | 0.0 | 2.63 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.10 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.8609 | | | 4.03 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: 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 = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823584 -211.73775 -211.73775 -11.496828 25.614733 0.34959062 -60.454809 -211.73775 0 823600 -211.73799 -211.73799 -1.3455916 3.244491 -4.2579994 -3.0232664 -211.73799 0 823700 -211.73803 -211.73803 -0.24514377 -0.71190448 0.30616117 -0.32968801 -211.73803 0 823800 -211.73804 -211.73804 0.03352111 -0.0050489348 -0.52682913 0.63244139 -211.73804 0 823900 -211.73804 -211.73804 0.041944733 0.12385876 -0.13522904 0.13720448 -211.73804 0 824000 -211.73804 -211.73804 -0.02131234 -0.029037757 -0.12329391 0.088394643 -211.73804 0 824100 -211.73804 -211.73804 -5.6683507e-05 1.7221416e-05 0.00031353884 -0.00050081078 -211.73804 0 824200 -211.73804 -211.73804 -1.9701068e-05 -0.00025044941 5.3030328e-05 0.00013831588 -211.73804 0 824300 -211.73804 -211.73804 -5.3319582e-06 -5.4677509e-06 -5.2774781e-06 -5.2506457e-06 -211.73804 0 824400 -211.73804 -211.73804 -6.0742044e-07 -4.2625982e-07 -1.0559482e-06 -3.4005335e-07 -211.73804 0 824500 -211.73804 -211.73804 -3.1600116e-08 -1.799126e-07 1.1233683e-09 8.398888e-08 -211.73804 0 824600 -211.73804 -211.73804 7.2506348e-08 1.0162452e-07 -1.5079757e-07 2.666921e-07 -211.73804 0 824700 -211.73804 -211.73804 1.8505971e-07 -3.6083335e-08 4.2769172e-07 1.6357073e-07 -211.73804 0 824799 -211.73804 -211.73804 8.5618397e-09 8.4558776e-09 5.2350908e-10 1.6706132e-08 -211.73804 0 Loop time of 37.5269 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 = -211.737753235 -211.738038276 -211.738038276 Force two-norm initial, final = 0.209893 6.19112e-11 Force max component initial, final = 0.189784 5.2447e-11 Final line search alpha, max atom move = 1 5.2447e-11 Iterations, force evaluations = 1215 2429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.945 | 34.945 | 34.945 | 0.0 | 93.12 Neigh | 0.62039 | 0.62039 | 0.62039 | 0.0 | 1.65 Comm | 0.52015 | 0.52015 | 0.52015 | 0.0 | 1.39 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.022964 | 0.022964 | 0.022964 | 0.0 | 0.06 Other | | 1.418 | | | 3.78 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: 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 = 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 : 824799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824799 -211.77421 -211.77421 -16.603855 39.328883 4.9902115 -94.130661 -211.77421 0 824800 -211.77426 -211.77426 10.068003 15.514213 5.1599166 9.5298796 -211.77426 0 824900 -211.77485 -211.77485 0.46560632 -1.2999293 0.79940643 1.8973418 -211.77485 0 825000 -211.77485 -211.77485 -0.036421512 -0.10034611 -0.013019071 0.0041006399 -211.77485 0 825100 -211.77485 -211.77485 7.8438998e-05 -0.001715082 0.0034882339 -0.0015378349 -211.77485 0 825163 -211.77485 -211.77485 5.3885193e-07 -0.0002030409 5.3262563e-05 0.0001513949 -211.77485 0 Loop time of 11.4966 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.774206973 -211.774849217 -211.774849217 Force two-norm initial, final = 0.326031 1.0691e-06 Force max component initial, final = 0.295471 6.37172e-07 Final line search alpha, max atom move = 1 6.37172e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 89.28 Neigh | 0.57559 | 0.57559 | 0.57559 | 0.0 | 5.01 Comm | 0.27744 | 0.27744 | 0.27744 | 0.0 | 2.41 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.3781 | | | 3.29 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: 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 = 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 : 825163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825163 -211.82237 -211.82237 -21.339582 50.138235 6.7636188 -120.9206 -211.82237 0 825200 -211.82334 -211.82334 -0.12559559 11.774374 19.220546 -31.371707 -211.82334 0 825300 -211.82346 -211.82346 1.7773635 5.0116396 -0.93395485 1.2544059 -211.82346 0 825400 -211.82348 -211.82348 0.15790046 0.055018031 0.13136418 0.28731916 -211.82348 0 825500 -211.82348 -211.82348 -0.033894407 -0.068543548 -0.018833966 -0.014305709 -211.82348 0 825600 -211.82348 -211.82348 -0.0011164628 -0.0087471373 0.0018649517 0.0035327971 -211.82348 0 825700 -211.82348 -211.82348 -1.7868197e-05 0.00013615745 -0.00025314119 6.3379154e-05 -211.82348 0 825800 -211.82348 -211.82348 1.3569324e-06 1.0737161e-06 6.688362e-07 2.3282449e-06 -211.82348 0 825900 -211.82348 -211.82348 3.374091e-08 5.6671609e-07 1.2072246e-07 -5.8621582e-07 -211.82348 0 826000 -211.82348 -211.82348 3.6567848e-09 3.5105023e-09 -5.3730052e-09 1.2832857e-08 -211.82348 0 826048 -211.82348 -211.82348 -3.2871971e-09 -9.0050084e-10 -5.0757076e-09 -3.8853827e-09 -211.82348 0 Loop time of 27.8683 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 = -211.822370065 -211.823480172 -211.823480172 Force two-norm initial, final = 0.41866 2.0391e-11 Force max component initial, final = 0.379511 1.59281e-11 Final line search alpha, max atom move = 1 1.59281e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.95 | 24.95 | 24.95 | 0.0 | 89.53 Neigh | 1.2381 | 1.2381 | 1.2381 | 0.0 | 4.44 Comm | 0.45367 | 0.45367 | 0.45367 | 0.0 | 1.63 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.14 Other | | 1.188 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 826048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826048 -211.88118 -211.88118 -23.905467 61.55766 10.85464 -144.1287 -211.88118 0 826100 -211.88269 -211.88269 -0.69127767 -4.177118 0.88490073 1.2183843 -211.88269 0 826200 -211.8828 -211.8828 0.58927326 -0.059214061 0.86265106 0.9643828 -211.8828 0 826300 -211.8828 -211.8828 0.1190804 0.040218742 0.34528127 -0.028258815 -211.8828 0 826400 -211.8828 -211.8828 0.0095599034 0.56559118 -0.62849237 0.091580906 -211.8828 0 826500 -211.8828 -211.8828 0.0084854253 -0.052343015 0.054269915 0.023529376 -211.8828 0 826600 -211.8828 -211.8828 0.0030549962 -0.0034477692 0.011225278 0.0013874796 -211.8828 0 826700 -211.8828 -211.8828 8.722516e-05 -8.0754057e-05 0.00028750937 5.492017e-05 -211.8828 0 826800 -211.8828 -211.8828 5.5767049e-07 -7.2977386e-06 9.407752e-06 -4.3700195e-07 -211.8828 0 826900 -211.8828 -211.8828 -7.4070672e-10 -1.4464425e-09 1.5478602e-09 -2.3235379e-09 -211.8828 0 827000 -211.8828 -211.8828 -3.2939045e-10 -1.162914e-09 5.3609266e-10 -3.6135004e-10 -211.8828 0 827073 -211.8828 -211.8828 -3.3391237e-10 -6.1128097e-10 -2.3116437e-10 -1.5929179e-10 -211.8828 0 Loop time of 31.788 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 = -211.881176922 -211.88279839 -211.88279839 Force two-norm initial, final = 0.501806 2.32368e-12 Force max component initial, final = 0.452268 1.91738e-12 Final line search alpha, max atom move = 1 1.91738e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.012 | 29.012 | 29.012 | 0.0 | 91.27 Neigh | 0.69604 | 0.69604 | 0.69604 | 0.0 | 2.19 Comm | 0.46851 | 0.46851 | 0.46851 | 0.0 | 1.47 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.018524 | 0.018524 | 0.018524 | 0.0 | 0.06 Other | | 1.593 | | | 5.01 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: 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 = 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 : 827073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827073 -211.94912 -211.94912 -28.024446 66.32851 11.324512 -161.72636 -211.94912 0 827100 -211.95104 -211.95104 -6.2506264 7.3370565 -14.139868 -11.949067 -211.95104 0 827200 -211.95125 -211.95125 -0.85069093 0.65859189 -3.4334657 0.22280103 -211.95125 0 827300 -211.95127 -211.95127 -0.19917355 -0.23222555 -0.21545215 -0.14984295 -211.95127 0 827400 -211.95127 -211.95127 -0.2289659 -0.21874268 -0.39998546 -0.068169541 -211.95127 0 827500 -211.95127 -211.95127 -0.026168474 0.049947342 -0.051754718 -0.076698046 -211.95127 0 827600 -211.95127 -211.95127 0.040863658 0.061562758 0.017910972 0.043117245 -211.95127 0 827673 -211.95127 -211.95127 0.00014294496 0.00060320236 0.00032338197 -0.00049774943 -211.95127 0 Loop time of 19.1356 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.949115941 -211.951269074 -211.951269074 Force two-norm initial, final = 0.559939 4.16705e-06 Force max component initial, final = 0.507382 1.89153e-06 Final line search alpha, max atom move = 1 1.89153e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.648 | 16.648 | 16.648 | 0.0 | 87.00 Neigh | 1.2004 | 1.2004 | 1.2004 | 0.0 | 6.27 Comm | 0.35033 | 0.35033 | 0.35033 | 0.0 | 1.83 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.9355 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 827673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827673 -212.02412 -212.02412 -30.701566 69.51409 15.581568 -177.20036 -212.02412 0 827700 -212.02644 -212.02644 4.5616244 5.3270539 8.296516 0.061303141 -212.02644 0 827800 -212.02673 -212.02673 1.7352263 -0.46394127 2.6561478 3.0134723 -212.02673 0 827900 -212.02675 -212.02675 -0.15044851 -0.15292561 -0.12252281 -0.17589712 -212.02675 0 828000 -212.02675 -212.02675 0.044550334 0.17467411 -0.055068707 0.014045599 -212.02675 0 828100 -212.02675 -212.02675 0.00012357063 -0.00015219826 0.00036464924 0.00015826091 -212.02675 0 828189 -212.02675 -212.02675 1.3011251e-06 1.1910544e-06 1.7764991e-06 9.3582169e-07 -212.02675 0 Loop time of 16.6898 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.02411983 -212.026753466 -212.026753466 Force two-norm initial, final = 0.610438 6.38933e-08 Force max component initial, final = 0.555795 1.24144e-08 Final line search alpha, max atom move = 0.5 6.20722e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.574 | 14.574 | 14.574 | 0.0 | 87.33 Neigh | 1.2144 | 1.2144 | 1.2144 | 0.0 | 7.28 Comm | 0.29158 | 0.29158 | 0.29158 | 0.0 | 1.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.6082 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 828189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828189 -212.10364 -212.10364 -30.652634 68.642472 22.58577 -183.18614 -212.10364 0 828200 -212.1059 -212.1059 -17.507148 -34.355014 2.1456835 -20.312112 -212.1059 0 828300 -212.10653 -212.10653 0.30090655 -0.10635812 0.10583006 0.9032477 -212.10653 0 828400 -212.10655 -212.10655 0.016728067 0.21966539 -0.026768616 -0.14271258 -212.10655 0 828500 -212.10655 -212.10655 0.058863323 0.054097122 -0.094506212 0.21699906 -212.10655 0 828600 -212.10655 -212.10655 -0.0066386889 -0.015434713 -0.0025576107 -0.0019237434 -212.10655 0 828700 -212.10655 -212.10655 -0.0075732231 -0.0250573 -0.0063754349 0.0087130652 -212.10655 0 828800 -212.10655 -212.10655 -0.010181116 -0.00081602025 -0.0018030766 -0.027924251 -212.10655 0 828900 -212.10655 -212.10655 -0.0025028684 -0.0033578107 -0.00095137549 -0.0031994188 -212.10655 0 829000 -212.10655 -212.10655 2.2378322e-05 0.00013110992 9.5987262e-05 -0.00015996222 -212.10655 0 829100 -212.10655 -212.10655 1.6581609e-06 -8.5590006e-06 -1.0549978e-05 2.4083461e-05 -212.10655 0 829200 -212.10655 -212.10655 5.3474794e-08 3.6538737e-07 3.558831e-07 -5.6084608e-07 -212.10655 0 829300 -212.10655 -212.10655 -1.0144435e-07 -8.0633599e-08 1.252386e-07 -3.4893807e-07 -212.10655 0 829400 -212.10655 -212.10655 -6.4668807e-09 -2.0374656e-08 -5.6911798e-09 6.6651938e-09 -212.10655 0 829410 -212.10655 -212.10655 3.6089455e-09 9.3590996e-09 -2.078345e-09 3.5460818e-09 -212.10655 0 Loop time of 37.5594 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 = -212.103637769 -212.106549624 -212.106549624 Force two-norm initial, final = 0.629676 3.56977e-11 Force max component initial, final = 0.574419 2.93317e-11 Final line search alpha, max atom move = 1 2.93317e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.055 | 35.055 | 35.055 | 0.0 | 93.33 Neigh | 0.49063 | 0.49063 | 0.49063 | 0.0 | 1.31 Comm | 0.5303 | 0.5303 | 0.5303 | 0.0 | 1.41 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.0027411 | 0.0027411 | 0.0027411 | 0.0 | 0.01 Other | | 1.48 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 829410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829410 -212.18438 -212.18438 -32.340207 60.994022 26.165385 -184.18003 -212.18438 0 829500 -212.18719 -212.18719 -5.3117982 -14.480201 -14.991483 13.53629 -212.18719 0 829600 -212.18735 -212.18735 -0.41394924 0.61839902 -0.57300749 -1.2872393 -212.18735 0 829700 -212.18736 -212.18736 0.4996823 0.55200951 1.4653814 -0.51834399 -212.18736 0 829800 -212.18736 -212.18736 0.088198259 0.046050966 0.43645187 -0.21790806 -212.18736 0 829900 -212.18736 -212.18736 0.04818076 0.03579305 0.07446538 0.034283849 -212.18736 0 830000 -212.18736 -212.18736 0.03512211 0.10179427 0.0030299228 0.00054213679 -212.18736 0 830100 -212.18736 -212.18736 -0.029821592 -0.022198987 -0.042928357 -0.024337431 -212.18736 0 830200 -212.18736 -212.18736 0.00018335814 -0.0033955529 0.0029167743 0.001028853 -212.18736 0 830300 -212.18736 -212.18736 2.3514822e-05 8.192641e-05 -7.4559918e-05 6.3177976e-05 -212.18736 0 830400 -212.18736 -212.18736 1.9382589e-07 -6.1640863e-07 4.8452382e-07 7.1336247e-07 -212.18736 0 830498 -212.18736 -212.18736 -9.0804276e-08 -7.1234331e-08 -7.5225606e-08 -1.2595289e-07 -212.18736 0 Loop time of 34.0592 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.184375831 -212.187362595 -212.187362595 Force two-norm initial, final = 0.626191 6.78874e-10 Force max component initial, final = 0.577384 3.94946e-10 Final line search alpha, max atom move = 1 3.94946e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.736 | 30.736 | 30.736 | 0.0 | 90.24 Neigh | 1.2149 | 1.2149 | 1.2149 | 0.0 | 3.57 Comm | 0.49895 | 0.49895 | 0.49895 | 0.0 | 1.46 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0023942 | 0.0023942 | 0.0023942 | 0.0 | 0.01 Other | | 1.606 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 830498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830498 -212.26243 -212.26243 -31.208754 49.647199 35.268891 -178.54235 -212.26243 0 830500 -212.26263 -212.26263 -24.551127 -33.018111 -31.852276 -8.7829947 -212.26263 0 830600 -212.26517 -212.26517 -0.098220305 -4.0216276 0.97344096 2.7535257 -212.26517 0 830700 -212.26523 -212.26523 0.083222557 0.40502411 -0.61278423 0.45742779 -212.26523 0 830800 -212.26523 -212.26523 -0.080022823 -0.3948216 -0.43309426 0.58784739 -212.26523 0 830900 -212.26523 -212.26523 0.0066336114 -0.0075015208 -0.0032102297 0.030612585 -212.26523 0 831000 -212.26523 -212.26523 -0.019541 -0.026654143 -0.011901262 -0.020067596 -212.26523 0 831100 -212.26523 -212.26523 -0.0100346 -0.040586258 -0.0010057138 0.011488172 -212.26523 0 831200 -212.26523 -212.26523 -0.0008841099 -0.0015434629 -0.00012870917 -0.00098015766 -212.26523 0 831300 -212.26523 -212.26523 -1.7470859e-07 -4.4341007e-06 -6.4558338e-06 1.0365809e-05 -212.26523 0 831400 -212.26523 -212.26523 2.3271975e-09 -1.6687538e-08 -1.4265244e-08 3.7934374e-08 -212.26523 0 831500 -212.26523 -212.26523 -4.3227195e-09 -3.5242263e-09 -8.0071303e-09 -1.436802e-09 -212.26523 0 831527 -212.26523 -212.26523 3.657795e-09 4.2741612e-09 2.2503682e-09 4.4488556e-09 -212.26523 0 Loop time of 32.255 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.262425107 -212.265233702 -212.265233702 Force two-norm initial, final = 0.603159 2.18927e-11 Force max component initial, final = 0.559572 1.39469e-11 Final line search alpha, max atom move = 1 1.39469e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.591 | 29.591 | 29.591 | 0.0 | 91.74 Neigh | 0.76986 | 0.76986 | 0.76986 | 0.0 | 2.39 Comm | 0.41954 | 0.41954 | 0.41954 | 0.0 | 1.30 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.01858 | 0.01858 | 0.01858 | 0.0 | 0.06 Other | | 1.456 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 122 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 : 831527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831527 -212.33364 -212.33364 -31.179803 30.535061 41.063336 -165.13781 -212.33364 0 831600 -212.33597 -212.33597 0.83195832 0.55080155 0.76729088 1.1777825 -212.33597 0 831700 -212.33601 -212.33601 -0.055883409 -1.7539346 0.63979159 0.94649281 -212.33601 0 831800 -212.33601 -212.33601 -0.23520351 -0.027603425 -0.063109679 -0.61489744 -212.33601 0 831900 -212.33602 -212.33602 0.18743867 0.05338601 0.27500758 0.2339224 -212.33602 0 832000 -212.33602 -212.33602 -0.045429465 -0.16638625 -0.1184038 0.14850165 -212.33602 0 832100 -212.33602 -212.33602 0.001744154 0.001673625 -0.00074073067 0.0042995678 -212.33602 0 832200 -212.33602 -212.33602 0.0015959306 0.0050665943 0.0018003059 -0.0020791085 -212.33602 0 832288 -212.33602 -212.33602 -9.7917706e-05 -0.00011352581 -8.3185412e-05 -9.7041897e-05 -212.33602 0 Loop time of 23.8603 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.3336444 -212.336019846 -212.336019846 Force two-norm initial, final = 0.55249 6.21978e-07 Force max component initial, final = 0.517441 3.55585e-07 Final line search alpha, max atom move = 1 3.55585e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.919 | 21.919 | 21.919 | 0.0 | 91.87 Neigh | 0.58662 | 0.58662 | 0.58662 | 0.0 | 2.46 Comm | 0.41327 | 0.41327 | 0.41327 | 0.0 | 1.73 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.01 Other | | 0.9391 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 832288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832288 -212.39382 -212.39382 -25.189962 11.367114 49.343623 -136.28062 -212.39382 0 832300 -212.39513 -212.39513 -0.40034115 -6.6492925 3.8484907 1.5997784 -212.39513 0 832400 -212.39552 -212.39552 1.9395551 7.3782593 5.5645205 -7.1241145 -212.39552 0 832500 -212.39553 -212.39553 0.31002157 -0.32564947 0.29844726 0.95726692 -212.39553 0 832593 -212.39553 -212.39553 0.0020881114 0.0042855467 0.0077205805 -0.0057417931 -212.39553 0 Loop time of 10.1024 on 1 procs for 305 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.393817173 -212.395527636 -212.395527636 Force two-norm initial, final = 0.464555 4.64653e-05 Force max component initial, final = 0.426929 2.41785e-05 Final line search alpha, max atom move = 1 2.41785e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6927 | 8.6927 | 8.6927 | 0.0 | 86.05 Neigh | 0.86707 | 0.86707 | 0.86707 | 0.0 | 8.58 Comm | 0.13092 | 0.13092 | 0.13092 | 0.0 | 1.30 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.4109 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 832593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832593 -212.43943 -212.43943 -16.372573 -9.4364123 58.280071 -97.961376 -212.43943 0 832600 -212.44004 -212.44004 2.2529864 9.5849708 -2.5650484 -0.26096315 -212.44004 0 832700 -212.44037 -212.44037 2.5714597 2.1142095 2.8445889 2.7555807 -212.44037 0 832800 -212.44039 -212.44039 0.34250738 -0.44262581 0.19572174 1.2744262 -212.44039 0 832900 -212.44039 -212.44039 -0.5452517 -0.4862939 -0.37860259 -0.7708586 -212.44039 0 833000 -212.4404 -212.4404 0.52263058 0.83814394 0.056689799 0.67305799 -212.4404 0 833100 -212.4404 -212.4404 -0.021517168 -0.12151693 -0.00933385 0.066299277 -212.4404 0 833200 -212.4404 -212.4404 -0.0035280138 -0.0029341412 -0.0028481661 -0.0048017342 -212.4404 0 833300 -212.4404 -212.4404 2.0713502e-05 2.0670881e-05 2.0804798e-05 2.0664826e-05 -212.4404 0 833400 -212.4404 -212.4404 5.7711805e-09 -1.9246161e-08 4.5750008e-08 -9.1903051e-09 -212.4404 0 833443 -212.4404 -212.4404 -2.433591e-09 -3.3993557e-09 -1.0222931e-08 6.321514e-09 -212.4404 0 Loop time of 26.9939 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.439433847 -212.440398494 -212.440398494 Force two-norm initial, final = 0.364861 4.06699e-11 Force max component initial, final = 0.30683 3.20095e-11 Final line search alpha, max atom move = 1 3.20095e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.818 | 23.818 | 23.818 | 0.0 | 88.24 Neigh | 1.3087 | 1.3087 | 1.3087 | 0.0 | 4.85 Comm | 0.52162 | 0.52162 | 0.52162 | 0.0 | 1.93 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.01 Other | | 1.343 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 833443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833443 -212.46822 -212.46822 -9.0528811 -32.383972 62.64179 -57.416462 -212.46822 0 833500 -212.46859 -212.46859 -0.019996678 -0.88293548 -2.0361965 2.859142 -212.46859 0 833600 -212.46861 -212.46861 -1.247086 -0.36830319 -1.416418 -1.9565367 -212.46861 0 833700 -212.46861 -212.46861 0.0047483198 -0.1808131 0.030801476 0.16425658 -212.46861 0 833800 -212.46861 -212.46861 0.16571672 0.078039795 0.11850772 0.30060265 -212.46861 0 833900 -212.46861 -212.46861 0.091424614 0.04241024 0.013552783 0.21831082 -212.46861 0 834000 -212.46861 -212.46861 0.013669146 0.041087518 0.024618328 -0.024698408 -212.46861 0 834100 -212.46861 -212.46861 -5.088892e-05 0.0030154757 0.0057448811 -0.0089130235 -212.46861 0 834200 -212.46861 -212.46861 0.0018091575 0.0027970977 -0.0021900766 0.0048204516 -212.46861 0 834300 -212.46861 -212.46861 -0.0019703297 -0.00020394886 -0.0021147406 -0.0035922997 -212.46861 0 834362 -212.46861 -212.46861 -0.0011306414 -0.00029183497 -0.0017237079 -0.0013763812 -212.46861 0 Loop time of 28.5603 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 = -212.468217337 -212.468612004 -212.468612004 Force two-norm initial, final = 0.288149 7.58471e-06 Force max component initial, final = 0.196182 5.39659e-06 Final line search alpha, max atom move = 1 5.39659e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.857 | 25.857 | 25.857 | 0.0 | 90.53 Neigh | 0.99765 | 0.99765 | 0.99765 | 0.0 | 3.49 Comm | 0.40332 | 0.40332 | 0.40332 | 0.0 | 1.41 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.06 Other | | 1.284 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 834362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834362 -212.47992 -212.47992 -4.3698518 -55.839181 67.323014 -24.593389 -212.47992 0 834400 -212.48004 -212.48004 -0.10309889 -0.36474337 -0.32701539 0.38246209 -212.48004 0 834500 -212.48004 -212.48004 0.1554733 -0.07269093 0.29982376 0.23928706 -212.48004 0 834600 -212.48004 -212.48004 0.16840034 0.23221431 -0.14619102 0.41917774 -212.48004 0 834700 -212.48004 -212.48004 0.17330756 0.28018428 0.19874748 0.040990926 -212.48004 0 834800 -212.48004 -212.48004 0.0053040516 -0.026892441 0.048841405 -0.0060368093 -212.48004 0 834900 -212.48004 -212.48004 1.3043638e-05 1.9256184e-05 1.1167249e-05 8.7074814e-06 -212.48004 0 834955 -212.48004 -212.48004 -4.0200489e-06 0.00012111542 -0.00015846164 2.5286072e-05 -212.48004 0 Loop time of 18.0579 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 = -212.479918896 -212.480040922 -212.480040922 Force two-norm initial, final = 0.285166 6.35403e-07 Force max component initial, final = 0.210829 4.9608e-07 Final line search alpha, max atom move = 1 4.9608e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.931 | 16.931 | 16.931 | 0.0 | 93.76 Neigh | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.92 Comm | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.89 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.01 Other | | 0.799 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 834955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834955 -212.47624 -212.47624 0.84502205 -74.038787 69.474562 7.0992905 -212.47624 0 835000 -212.47633 -212.47633 0.015755197 0.055088661 -0.0066380615 -0.0011850075 -212.47633 0 835100 -212.47633 -212.47633 -0.029699019 -0.021978361 -0.055402747 -0.011715949 -212.47633 0 835200 -212.47633 -212.47633 0.038021571 0.048002986 0.030125141 0.035936585 -212.47633 0 835300 -212.47633 -212.47633 0.0021071933 -0.0024221937 0.013044464 -0.0043006901 -212.47633 0 835400 -212.47633 -212.47633 8.582015e-06 3.9336283e-05 9.8136352e-05 -0.00011172659 -212.47633 0 835495 -212.47633 -212.47633 9.2840606e-09 -5.0121478e-08 6.0798905e-08 1.7174756e-08 -212.47633 0 Loop time of 16.4195 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.47624141 -212.476327617 -212.476327617 Force two-norm initial, final = 0.318836 1.15467e-09 Force max component initial, final = 0.231854 2.84947e-10 Final line search alpha, max atom move = 0.5 1.42473e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 94.18 Neigh | 0.092837 | 0.092837 | 0.092837 | 0.0 | 0.57 Comm | 0.20031 | 0.20031 | 0.20031 | 0.0 | 1.22 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.01 Other | | 0.6614 | | | 4.03 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: 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 = 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 : 835495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835495 -212.46028 -212.46028 6.8272893 -90.380519 73.136837 37.72555 -212.46028 0 835500 -212.46044 -212.46044 -18.003559 -18.426651 7.9867962 -43.570822 -212.46044 0 835600 -212.4605 -212.4605 -0.70107799 -0.12875498 -0.92997858 -1.0445004 -212.4605 0 835700 -212.4605 -212.4605 -0.24129054 -0.083863176 -0.39312579 -0.24688266 -212.4605 0 835800 -212.4605 -212.4605 -0.23752333 -0.12766246 -0.27633219 -0.30857532 -212.4605 0 835900 -212.4605 -212.4605 0.019349043 0.057528508 0.074017352 -0.073498731 -212.4605 0 836000 -212.4605 -212.4605 0.0033800309 -0.001498524 -0.00096465841 0.012603275 -212.4605 0 836100 -212.4605 -212.4605 0.0022889096 0.0026632461 0.0018359078 0.0023675749 -212.4605 0 836113 -212.4605 -212.4605 0.0015659044 0.0030227725 0.0013090514 0.0003658893 -212.4605 0 Loop time of 19.2267 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 = -212.460279724 -212.460501183 -212.460501183 Force two-norm initial, final = 0.383619 1.2633e-05 Force max component initial, final = 0.28303 9.47013e-06 Final line search alpha, max atom move = 1 9.47013e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.459 | 17.459 | 17.459 | 0.0 | 90.80 Neigh | 0.62476 | 0.62476 | 0.62476 | 0.0 | 3.25 Comm | 0.22741 | 0.22741 | 0.22741 | 0.0 | 1.18 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.01 Other | | 0.9142 | | | 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: 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 = 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 : 836113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836113 -212.43617 -212.43617 9.1281125 -95.368697 70.240766 52.512268 -212.43617 0 836200 -212.43654 -212.43654 -1.6316587 -2.6300904 1.7451739 -4.0100597 -212.43654 0 836300 -212.43654 -212.43654 -0.1630928 -0.24969744 -0.49223763 0.25265667 -212.43654 0 836400 -212.43654 -212.43654 -0.04345166 0.039089452 -0.025131688 -0.14431275 -212.43654 0 836500 -212.43654 -212.43654 0.00972329 0.010857205 0.0096574772 0.008655188 -212.43654 0 836600 -212.43654 -212.43654 -7.4191758e-06 6.8089362e-05 0.00020662569 -0.00029697258 -212.43654 0 836608 -212.43654 -212.43654 -0.00014108212 0.00016393954 -0.00042878525 -0.00015840064 -212.43654 0 Loop time of 15.4566 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.4361731 -212.436542289 -212.436542289 Force two-norm initial, final = 0.407517 1.83599e-06 Force max component initial, final = 0.298663 1.34247e-06 Final line search alpha, max atom move = 1 1.34247e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.792 | 13.792 | 13.792 | 0.0 | 89.23 Neigh | 0.70342 | 0.70342 | 0.70342 | 0.0 | 4.55 Comm | 0.27503 | 0.27503 | 0.27503 | 0.0 | 1.78 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.14 Other | | 0.6645 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 53 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 : 836608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836608 -212.40806 -212.40806 10.072551 -92.276473 62.188068 60.306058 -212.40806 0 836700 -212.4085 -212.4085 0.64702365 -0.52740705 -2.1523993 4.6208773 -212.4085 0 836800 -212.40851 -212.40851 -0.0069789978 -0.053066807 -0.0077788183 0.039908632 -212.40851 0 836900 -212.40851 -212.40851 0.00090263265 -0.070752794 0.17270323 -0.099242535 -212.40851 0 837000 -212.40851 -212.40851 0.0033713184 0.0046380875 0.0046803956 0.0007954722 -212.40851 0 837100 -212.40851 -212.40851 6.7971532e-06 8.4755496e-06 -3.1444007e-05 4.3359917e-05 -212.40851 0 837200 -212.40851 -212.40851 3.6393732e-06 -1.8762976e-06 9.5420294e-06 3.2523878e-06 -212.40851 0 837300 -212.40851 -212.40851 3.1500283e-07 1.4352676e-07 4.0975276e-07 3.9172897e-07 -212.40851 0 837400 -212.40851 -212.40851 -4.1272498e-09 -1.9825162e-08 -4.7557361e-08 5.5000774e-08 -212.40851 0 837500 -212.40851 -212.40851 6.9093002e-10 -2.7608858e-09 2.002694e-08 -1.5193264e-08 -212.40851 0 837531 -212.40851 -212.40851 -4.2845037e-09 -3.1149714e-09 -8.7129467e-09 -1.025593e-09 -212.40851 0 Loop time of 28.4606 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 = -212.408064974 -212.408507208 -212.408507208 Force two-norm initial, final = 0.398881 3.98115e-11 Force max component initial, final = 0.288997 2.7282e-11 Final line search alpha, max atom move = 1 2.7282e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.184 | 26.184 | 26.184 | 0.0 | 92.00 Neigh | 0.46244 | 0.46244 | 0.46244 | 0.0 | 1.62 Comm | 0.3729 | 0.3729 | 0.3729 | 0.0 | 1.31 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.01 Other | | 1.439 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 837531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837531 -212.37964 -212.37964 11.040716 -83.998372 51.704748 65.415773 -212.37964 0 837600 -212.38008 -212.38008 0.29209208 0.037324556 3.0793289 -2.2403772 -212.38008 0 837700 -212.38009 -212.38009 0.058266476 0.11892768 0.010457339 0.045414408 -212.38009 0 837800 -212.38009 -212.38009 0.0049566472 0.0019180605 0.10036864 -0.087416756 -212.38009 0 837900 -212.38009 -212.38009 -6.2705888e-05 -0.0011547254 -1.4628322e-05 0.00098123608 -212.38009 0 838000 -212.38009 -212.38009 -0.0031100099 -0.0014710303 -0.00079686665 -0.0070621327 -212.38009 0 838100 -212.38009 -212.38009 -0.00074983789 -0.0014347495 -0.00092688344 0.00011211929 -212.38009 0 838200 -212.38009 -212.38009 -0.0003282273 -0.00081599696 -0.00056895318 0.00040026824 -212.38009 0 838300 -212.38009 -212.38009 0.00046395609 -3.1678126e-05 0.00045224592 0.00097130048 -212.38009 0 838400 -212.38009 -212.38009 3.1040806e-08 1.2658526e-08 2.0144154e-08 6.0319737e-08 -212.38009 0 838407 -212.38009 -212.38009 -3.0605359e-09 6.3133695e-10 -2.7035333e-09 -7.1094115e-09 -212.38009 0 Loop time of 27.0663 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.379642382 -212.380085556 -212.380085556 Force two-norm initial, final = 0.373457 2.26563e-10 Force max component initial, final = 0.263088 5.03309e-11 Final line search alpha, max atom move = 0.5 2.51655e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.208 | 25.208 | 25.208 | 0.0 | 93.13 Neigh | 0.29477 | 0.29477 | 0.29477 | 0.0 | 1.09 Comm | 0.38832 | 0.38832 | 0.38832 | 0.0 | 1.43 Output | 0.020759 | 0.020759 | 0.020759 | 0.0 | 0.08 Modify | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.01 Other | | 1.153 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 838407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838407 -212.35406 -212.35406 11.057206 -68.335384 42.464047 59.042955 -212.35406 0 838500 -212.35441 -212.35441 -1.0929879 -3.0189995 0.22604738 -0.4860117 -212.35441 0 838600 -212.35441 -212.35441 -0.18076052 -0.46818061 -0.30705403 0.23295307 -212.35441 0 838700 -212.35442 -212.35442 -0.14777356 0.16787188 -0.32926747 -0.2819251 -212.35442 0 838800 -212.35442 -212.35442 -0.057962905 -0.060736865 -0.064965553 -0.048186298 -212.35442 0 838900 -212.35442 -212.35442 0.0046508782 0.011226833 0.0048208315 -0.0020950302 -212.35442 0 838984 -212.35442 -212.35442 -0.00071117752 0.00042724215 0.003809945 -0.0063707197 -212.35442 0 Loop time of 17.9066 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.3540574 -212.354415742 -212.354415742 Force two-norm initial, final = 0.315256 2.57e-05 Force max component initial, final = 0.214045 1.9953e-05 Final line search alpha, max atom move = 1 1.9953e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.69 | 16.69 | 16.69 | 0.0 | 93.20 Neigh | 0.27205 | 0.27205 | 0.27205 | 0.0 | 1.52 Comm | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.84 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.7933 | | | 4.43 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: 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 = 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 : 838984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838984 -212.33373 -212.33373 8.0657022 -53.385426 31.306542 46.275991 -212.33373 0 839000 -212.33391 -212.33391 -0.089577225 -1.9892929 -0.80831373 2.528875 -212.33391 0 839100 -212.33394 -212.33394 -0.36740452 -0.79522601 -0.67895 0.37196244 -212.33394 0 839200 -212.33394 -212.33394 0.079996226 0.20008897 0.041572067 -0.0016723527 -212.33394 0 839300 -212.33394 -212.33394 0.0036777682 0.0023763564 0.0078417195 0.00081522887 -212.33394 0 839327 -212.33394 -212.33394 0.00084396092 0.0012615383 0.00025191752 0.0010184269 -212.33394 0 Loop time of 10.6893 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.333726372 -212.333943444 -212.333943444 Force two-norm initial, final = 0.244267 8.0155e-06 Force max component initial, final = 0.167231 3.9528e-06 Final line search alpha, max atom move = 1 3.9528e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5826 | 9.5826 | 9.5826 | 0.0 | 89.65 Neigh | 0.37255 | 0.37255 | 0.37255 | 0.0 | 3.49 Comm | 0.2292 | 0.2292 | 0.2292 | 0.0 | 2.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.5041 | | | 4.72 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: 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 = 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 : 839327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839327 -212.32036 -212.32036 6.2346702 -30.631628 18.497273 30.838365 -212.32036 0 839400 -212.32045 -212.32045 0.38451352 0.2691782 0.72458058 0.15978176 -212.32045 0 839500 -212.32046 -212.32046 -0.23953892 -0.28218474 -0.6477077 0.21127569 -212.32046 0 839600 -212.32046 -212.32046 0.23498492 0.1874821 0.25649097 0.26098169 -212.32046 0 839700 -212.32046 -212.32046 0.51197163 0.26590004 0.38498409 0.88503077 -212.32046 0 839800 -212.32046 -212.32046 -0.0093647699 -0.021553223 -0.014286701 0.0077456143 -212.32046 0 839900 -212.32046 -212.32046 -0.00035038228 -0.00041836682 -0.00076850917 0.00013572914 -212.32046 0 840000 -212.32046 -212.32046 -0.00093732503 0.00024200855 -0.0016608157 -0.0013931679 -212.32046 0 840100 -212.32046 -212.32046 -0.00016575807 0.00025271863 -0.00036343352 -0.0003865593 -212.32046 0 840200 -212.32046 -212.32046 -1.5753453e-05 -2.2629686e-05 6.0403347e-06 -3.0671008e-05 -212.32046 0 840300 -212.32046 -212.32046 -7.6368303e-05 -0.00022901316 1.0933933e-05 -1.1025682e-05 -212.32046 0 840352 -212.32046 -212.32046 -4.4044398e-05 -8.3600095e-05 -4.8150917e-06 -4.3718008e-05 -212.32046 0 Loop time of 30.9683 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.320357414 -212.320456868 -212.320456868 Force two-norm initial, final = 0.149573 3.01482e-07 Force max component initial, final = 0.096607 2.61936e-07 Final line search alpha, max atom move = 1 2.61936e-07 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.127 | 29.127 | 29.127 | 0.0 | 94.06 Neigh | 0.16932 | 0.16932 | 0.16932 | 0.0 | 0.55 Comm | 0.40913 | 0.40913 | 0.40913 | 0.0 | 1.32 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021629 | 0.0021629 | 0.0021629 | 0.0 | 0.01 Other | | 1.26 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 840352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840352 -212.31517 -212.31517 3.7661568 -9.6747005 7.5417741 13.431397 -212.31517 0 840400 -212.31519 -212.31519 0.083707672 0.17515847 0.02594748 0.050017068 -212.31519 0 840500 -212.31519 -212.31519 0.0061635926 0.024841689 -0.014881813 0.008530902 -212.31519 0 840600 -212.31519 -212.31519 0.015398026 0.075478434 -0.025436452 -0.0038479049 -212.31519 0 840700 -212.31519 -212.31519 -0.011939463 -0.045728367 0.014742306 -0.0048323288 -212.31519 0 840800 -212.31519 -212.31519 0.004008762 -0.021871782 0.034553529 -0.00065546101 -212.31519 0 840900 -212.31519 -212.31519 -0.010876477 -0.0080128162 -0.013125527 -0.011491089 -212.31519 0 840963 -212.31519 -212.31519 0.0068283558 0.00014184241 0.014070607 0.0062726178 -212.31519 0 Loop time of 18.5178 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.315168181 -212.315186746 -212.315186746 Force two-norm initial, final = 0.0577816 4.87575e-05 Force max component initial, final = 0.0420785 4.4081e-05 Final line search alpha, max atom move = 1 4.4081e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.14 | 17.14 | 17.14 | 0.0 | 92.56 Neigh | 0.087213 | 0.087213 | 0.087213 | 0.0 | 0.47 Comm | 0.30332 | 0.30332 | 0.30332 | 0.0 | 1.64 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.01 Other | | 0.986 | | | 5.32 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: 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 : 840963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840963 -212.31845 -212.31845 -3.0496777 5.549329 -5.8711124 -8.8272498 -212.31845 0 841000 -212.31846 -212.31846 -0.065537426 -0.071804992 -0.061616805 -0.063190479 -212.31846 0 841100 -212.31846 -212.31846 0.0046991931 0.033634734 -0.040665811 0.021128656 -212.31846 0 841200 -212.31846 -212.31846 0.00070666429 5.0165198e-05 0.0016432458 0.00042658184 -212.31846 0 841300 -212.31846 -212.31846 0.0030844615 0.0025401406 0.0061536077 0.00055963602 -212.31846 0 841369 -212.31846 -212.31846 -2.7268782e-06 -9.9512051e-06 -6.2381603e-06 8.0087307e-06 -212.31846 0 Loop time of 12.4589 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.318453821 -212.318461622 -212.318461622 Force two-norm initial, final = 0.0379969 5.29759e-07 Force max component initial, final = 0.0276551 1.15181e-07 Final line search alpha, max atom move = 0.5 5.75906e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.654 | 11.654 | 11.654 | 0.0 | 93.54 Neigh | 0.10237 | 0.10237 | 0.10237 | 0.0 | 0.82 Comm | 0.21087 | 0.21087 | 0.21087 | 0.0 | 1.69 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.01 Other | | 0.4909 | | | 3.94 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841369 -212.33 -212.33 -8.5975472 22.741446 -17.557381 -30.976707 -212.33 0 841400 -212.33007 -212.33007 -0.20810869 -0.55307702 -0.022879506 -0.048369537 -212.33007 0 841500 -212.33007 -212.33007 0.04569438 0.061871499 0.03464848 0.040563162 -212.33007 0 841600 -212.33007 -212.33007 0.0075887924 0.022295091 0.0087112826 -0.0082399967 -212.33007 0 841700 -212.33007 -212.33007 -0.0055263964 -0.0032356544 -0.010840359 -0.0025031759 -212.33007 0 841777 -212.33007 -212.33007 -5.0200813e-05 0.00062601234 0.00064978487 -0.0014263997 -212.33007 0 Loop time of 12.5996 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.329996474 -212.330072874 -212.330072874 Force two-norm initial, final = 0.133648 9.24911e-06 Force max component initial, final = 0.0970457 4.46884e-06 Final line search alpha, max atom move = 1 4.46884e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 91.50 Neigh | 0.30876 | 0.30876 | 0.30876 | 0.0 | 2.45 Comm | 0.17193 | 0.17193 | 0.17193 | 0.0 | 1.36 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.5886 | | | 4.67 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: 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 = 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 : 841777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841777 -212.34893 -212.34893 -7.4813718 45.622092 -28.341756 -39.724452 -212.34893 0 841800 -212.34909 -212.34909 -0.45128602 -1.1070526 1.2612034 -1.5080088 -212.34909 0 841900 -212.3491 -212.3491 0.45325429 -0.48250796 -0.84677514 2.689046 -212.3491 0 842000 -212.34911 -212.34911 -0.041077457 -0.015305518 -0.036452796 -0.071474056 -212.34911 0 842100 -212.34911 -212.34911 0.041082421 0.046420455 0.046493208 0.030333599 -212.34911 0 842200 -212.34911 -212.34911 -5.4015551e-06 0.00010570192 -1.4576231e-05 -0.00010733035 -212.34911 0 842300 -212.34911 -212.34911 7.7022731e-06 7.6783771e-06 1.2131353e-05 3.2970891e-06 -212.34911 0 842400 -212.34911 -212.34911 1.3133445e-09 1.0798226e-08 1.074051e-08 -1.7598703e-08 -212.34911 0 842500 -212.34911 -212.34911 -6.1673521e-09 -8.9725887e-09 -1.9900328e-09 -7.5394348e-09 -212.34911 0 842572 -212.34911 -212.34911 7.7491769e-10 1.1930277e-09 -1.7479301e-10 1.3065184e-09 -212.34911 0 Loop time of 24.1947 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.348931399 -212.349105054 -212.349105054 Force two-norm initial, final = 0.211304 9.54308e-12 Force max component initial, final = 0.14292 4.09316e-12 Final line search alpha, max atom move = 1 4.09316e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.323 | 22.323 | 22.323 | 0.0 | 92.27 Neigh | 0.4525 | 0.4525 | 0.4525 | 0.0 | 1.87 Comm | 0.43815 | 0.43815 | 0.43815 | 0.0 | 1.81 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.018059 | 0.018059 | 0.018059 | 0.0 | 0.07 Other | | 0.9623 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842572 -212.37361 -212.37361 -12.212769 63.335107 -39.632455 -60.340958 -212.37361 0 842600 -212.37392 -212.37392 3.9066897 1.7311163 4.8939284 5.0950245 -212.37392 0 842700 -212.37394 -212.37394 -0.21141748 -0.17241056 0.17054574 -0.63238762 -212.37394 0 842800 -212.37394 -212.37394 -0.16966214 -0.25255748 -0.29324491 0.036815981 -212.37394 0 842900 -212.37394 -212.37394 -0.046575558 0.039224008 -0.14269305 -0.036257636 -212.37394 0 843000 -212.37394 -212.37394 -0.012816243 -0.0034111162 -0.022789222 -0.012248391 -212.37394 0 843100 -212.37394 -212.37394 -0.00041123816 -0.0002660249 -0.00068969399 -0.00027799558 -212.37394 0 843200 -212.37394 -212.37394 -3.6336587e-06 -2.2984937e-06 1.5096355e-06 -1.0112118e-05 -212.37394 0 843300 -212.37394 -212.37394 -5.148706e-07 -1.2760519e-06 1.4091999e-06 -1.6777598e-06 -212.37394 0 843331 -212.37394 -212.37394 9.5238774e-08 1.0608075e-07 9.9480224e-08 8.0155349e-08 -212.37394 0 Loop time of 23.2632 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.373614067 -212.373940277 -212.373940277 Force two-norm initial, final = 0.303264 7.23818e-10 Force max component initial, final = 0.198399 3.32192e-10 Final line search alpha, max atom move = 1 3.32192e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.356 | 21.356 | 21.356 | 0.0 | 91.80 Neigh | 0.57559 | 0.57559 | 0.57559 | 0.0 | 2.47 Comm | 0.40004 | 0.40004 | 0.40004 | 0.0 | 1.72 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.09 Modify | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.08 Other | | 0.8931 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 843331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843331 -212.40189 -212.40189 -13.269521 75.82296 -49.447011 -66.184512 -212.40189 0 843400 -212.40231 -212.40231 -0.35921345 -1.9370382 1.0090678 -0.14966996 -212.40231 0 843500 -212.40232 -212.40232 0.0046527041 0.0099576131 -0.084750153 0.088750652 -212.40232 0 843600 -212.40232 -212.40232 0.004244868 -0.000229472 -0.0053283618 0.018292438 -212.40232 0 843700 -212.40232 -212.40232 -0.0024575836 -0.0039538338 -0.00048314423 -0.0029357728 -212.40232 0 843800 -212.40232 -212.40232 -1.3379706e-05 -5.8185409e-06 -7.8272915e-06 -2.6493285e-05 -212.40232 0 843839 -212.40232 -212.40232 -1.0327525e-06 1.4498382e-06 -3.6576629e-06 -8.9043282e-07 -212.40232 0 Loop time of 15.751 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.401887432 -212.402316065 -212.402316065 Force two-norm initial, final = 0.353933 5.04876e-08 Force max component initial, final = 0.237499 1.26936e-08 Final line search alpha, max atom move = 0.5 6.34681e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.395 | 14.395 | 14.395 | 0.0 | 91.39 Neigh | 0.49484 | 0.49484 | 0.49484 | 0.0 | 3.14 Comm | 0.27471 | 0.27471 | 0.27471 | 0.0 | 1.74 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.01 Other | | 0.5856 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843839 -212.43073 -212.43073 -12.624946 83.992054 -58.659334 -63.207559 -212.43073 0 843900 -212.43116 -212.43116 0.14890704 1.606363 2.732876 -3.8925178 -212.43116 0 844000 -212.43117 -212.43117 -0.44722997 -0.56339446 -0.88258373 0.10428827 -212.43117 0 844100 -212.43117 -212.43117 -0.25834006 -0.24354801 -0.14222647 -0.38924571 -212.43117 0 844200 -212.43117 -212.43117 -0.11803997 -0.029080231 -0.72565838 0.40061871 -212.43117 0 844300 -212.43117 -212.43117 -0.061765908 -0.14525804 -0.065155459 0.025115777 -212.43117 0 844400 -212.43117 -212.43117 -0.00013538348 -0.011099991 -0.010088282 0.020782123 -212.43117 0 844500 -212.43117 -212.43117 -0.008402305 0.0046289826 0.0033339527 -0.03316985 -212.43117 0 844600 -212.43117 -212.43117 0.0018141487 0.0092195179 -0.021195439 0.017418367 -212.43117 0 844700 -212.43117 -212.43117 0.00066787817 0.0046347503 0.0026005657 -0.0052316814 -212.43117 0 844800 -212.43117 -212.43117 0.0011603489 -0.0079291512 0.003063474 0.008346724 -212.43117 0 844846 -212.43117 -212.43117 0.00069593087 0.00041894855 -0.0017083105 0.0033771546 -212.43117 0 Loop time of 30.9504 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.430725321 -212.4311741 -212.4311741 Force two-norm initial, final = 0.379608 2.14511e-05 Force max component initial, final = 0.263065 1.05784e-05 Final line search alpha, max atom move = 1 1.05784e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.638 | 28.638 | 28.638 | 0.0 | 92.53 Neigh | 0.47193 | 0.47193 | 0.47193 | 0.0 | 1.52 Comm | 0.6033 | 0.6033 | 0.6033 | 0.0 | 1.95 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0022094 | 0.0022094 | 0.0022094 | 0.0 | 0.01 Other | | 1.234 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844846 -212.45645 -212.45645 -10.807848 90.20906 -64.836484 -57.796118 -212.45645 0 844900 -212.45683 -212.45683 0.92527197 0.33014575 3.527374 -1.0817038 -212.45683 0 845000 -212.45684 -212.45684 -0.051445821 -0.13896391 -0.29585703 0.28048347 -212.45684 0 845100 -212.45684 -212.45684 -0.10334243 -0.23394904 -0.1318478 0.055769538 -212.45684 0 845200 -212.45684 -212.45684 -0.0028293056 -0.0023236295 -0.0045878527 -0.0015764345 -212.45684 0 845300 -212.45684 -212.45684 -0.01244233 -0.017248473 -0.011246892 -0.0088316241 -212.45684 0 845400 -212.45684 -212.45684 -9.8607654e-06 0.00025959687 -0.00014090331 -0.00014827585 -212.45684 0 845500 -212.45684 -212.45684 1.3544781e-06 1.6133565e-06 2.7355394e-06 -2.854616e-07 -212.45684 0 845600 -212.45684 -212.45684 -9.2441827e-09 -1.6060624e-07 1.018311e-07 3.1042587e-08 -212.45684 0 845628 -212.45684 -212.45684 1.2959174e-08 1.1665141e-08 1.706658e-08 1.0145802e-08 -212.45684 0 Loop time of 23.9431 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.456452188 -212.456844532 -212.456844532 Force two-norm initial, final = 0.39416 7.55479e-11 Force max component initial, final = 0.282514 5.34606e-11 Final line search alpha, max atom move = 1 5.34606e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.439 | 22.439 | 22.439 | 0.0 | 93.72 Neigh | 0.27224 | 0.27224 | 0.27224 | 0.0 | 1.14 Comm | 0.25005 | 0.25005 | 0.25005 | 0.0 | 1.04 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.09 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.01 Other | | 0.9592 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845628 -212.47498 -212.47498 -7.2558039 89.303553 -69.555308 -41.515657 -212.47498 0 845700 -212.47523 -212.47523 -1.6344789 1.0411987 -4.3248872 -1.6197483 -212.47523 0 845800 -212.47524 -212.47524 0.39914321 0.3346987 0.24377797 0.61895296 -212.47524 0 845900 -212.47524 -212.47524 0.024069269 0.026337698 0.057180667 -0.011310558 -212.47524 0 846000 -212.47524 -212.47524 0.098971811 0.14427167 0.036830093 0.11581367 -212.47524 0 846100 -212.47524 -212.47524 -0.00011264716 -0.0043794421 -0.0012862285 0.0053277291 -212.47524 0 846132 -212.47524 -212.47524 -0.00070086605 -0.00057585053 0.00044331619 -0.0019700638 -212.47524 0 Loop time of 15.4281 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 = -212.474981778 -212.475235996 -212.475235996 Force two-norm initial, final = 0.378654 7.11008e-06 Force max component initial, final = 0.279659 6.16986e-06 Final line search alpha, max atom move = 1 6.16986e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 93.04 Neigh | 0.20348 | 0.20348 | 0.20348 | 0.0 | 1.32 Comm | 0.19529 | 0.19529 | 0.19529 | 0.0 | 1.27 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.01 Other | | 0.6731 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 846132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846132 -212.48237 -212.48237 -2.9524705 79.279016 -71.561397 -16.57503 -212.48237 0 846200 -212.48248 -212.48248 0.072244892 1.4173931 -0.081685864 -1.1189725 -212.48248 0 846300 -212.48248 -212.48248 0.07328365 0.19916642 -0.044562217 0.065246746 -212.48248 0 846400 -212.48248 -212.48248 0.34802488 0.1569929 0.24672156 0.64036017 -212.48248 0 846500 -212.48248 -212.48248 0.0025612718 -0.010844769 -0.0060172617 0.024545846 -212.48248 0 846600 -212.48248 -212.48248 0.010643118 0.0063717656 0.0069587299 0.018598859 -212.48248 0 846700 -212.48248 -212.48248 3.0239896e-06 1.1413938e-05 1.8735702e-05 -2.1077672e-05 -212.48248 0 846800 -212.48248 -212.48248 1.6099158e-06 1.8509786e-06 2.3925345e-06 5.8623438e-07 -212.48248 0 846900 -212.48248 -212.48248 -3.7538791e-08 -1.3730358e-07 1.7730209e-07 -1.5261488e-07 -212.48248 0 847000 -212.48248 -212.48248 1.11048e-08 8.3694412e-09 7.5345707e-09 1.7410387e-08 -212.48248 0 847058 -212.48248 -212.48248 1.4553526e-09 -8.4177064e-11 -8.7260576e-11 4.5374955e-09 -212.48248 0 Loop time of 28.2551 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 = -212.482367348 -212.48248088 -212.48248088 Force two-norm initial, final = 0.338675 1.49137e-11 Force max component initial, final = 0.248256 1.42093e-11 Final line search alpha, max atom move = 1 1.42093e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.337 | 26.337 | 26.337 | 0.0 | 93.21 Neigh | 0.30569 | 0.30569 | 0.30569 | 0.0 | 1.08 Comm | 0.47156 | 0.47156 | 0.47156 | 0.0 | 1.67 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.01 Other | | 1.139 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 847058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847058 -212.47512 -212.47512 2.8108266 63.864431 -71.667042 16.235091 -212.47512 0 847100 -212.47521 -212.47521 0.01852919 0.090010146 0.081310412 -0.11573299 -212.47521 0 847200 -212.47521 -212.47521 0.097113697 -0.18152298 0.46138153 0.011482536 -212.47521 0 847300 -212.47521 -212.47521 0.26528898 0.24075425 0.046622012 0.50849066 -212.47521 0 847400 -212.47521 -212.47521 0.030184085 0.042399493 0.074278265 -0.026125505 -212.47521 0 847500 -212.47521 -212.47521 -0.087327951 -0.046021681 -0.10270767 -0.1132545 -212.47521 0 847600 -212.47521 -212.47521 0.0024163118 -0.030804522 0.013401103 0.024652355 -212.47521 0 847700 -212.47521 -212.47521 0.0067769342 0.0072711688 0.0062324888 0.0068271451 -212.47521 0 847800 -212.47521 -212.47521 0.0028953372 0.00023277649 0.0052891028 0.0031641321 -212.47521 0 847900 -212.47521 -212.47521 2.1626637e-06 -3.576142e-05 -1.8283684e-05 6.0533095e-05 -212.47521 0 848000 -212.47521 -212.47521 5.9460465e-06 6.8853773e-06 4.8162926e-06 6.1364695e-06 -212.47521 0 848100 -212.47521 -212.47521 -4.4146681e-09 -2.7158131e-08 1.7247924e-08 -3.3337978e-09 -212.47521 0 848200 -212.47521 -212.47521 -7.4285351e-09 -4.0693747e-08 8.703332e-09 9.7048093e-09 -212.47521 0 848254 -212.47521 -212.47521 1.0499429e-10 -1.2944814e-09 -4.0112196e-10 2.0105862e-09 -212.47521 0 Loop time of 36.3179 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 = -212.475117345 -212.475214958 -212.475214958 Force two-norm initial, final = 0.305146 8.82935e-12 Force max component initial, final = 0.224415 6.29568e-12 Final line search alpha, max atom move = 1 6.29568e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.292 | 34.292 | 34.292 | 0.0 | 94.42 Neigh | 0.094233 | 0.094233 | 0.094233 | 0.0 | 0.26 Comm | 0.52361 | 0.52361 | 0.52361 | 0.0 | 1.44 Output | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.06 Modify | 0.0026424 | 0.0026424 | 0.0026424 | 0.0 | 0.01 Other | | 1.385 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 848254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848254 -212.45107 -212.45107 9.9017005 45.125773 -67.565658 52.144986 -212.45107 0 848300 -212.45137 -212.45137 5.2544277 1.5654722 8.7060139 5.4917969 -212.45137 0 848400 -212.45139 -212.45139 0.50701139 0.83491199 0.16988018 0.51624202 -212.45139 0 848500 -212.45139 -212.45139 0.60725314 1.2713744 -0.064234144 0.61461919 -212.45139 0 848600 -212.45139 -212.45139 -0.23330634 -0.42828819 -0.57283322 0.30120237 -212.45139 0 848700 -212.45139 -212.45139 -0.12552437 -0.074881945 -0.29464779 -0.0070433762 -212.45139 0 848800 -212.45139 -212.45139 -0.010521026 0.0015425623 -0.061095948 0.027990309 -212.45139 0 848900 -212.45139 -212.45139 -0.0033654195 -0.0038061774 0.019550376 -0.025840457 -212.45139 0 849000 -212.45139 -212.45139 0.00074103359 0.0017428553 0.0014888804 -0.0010086349 -212.45139 0 849100 -212.45139 -212.45139 1.1522489e-07 -6.7438311e-07 -8.0134709e-07 1.8214049e-06 -212.45139 0 849200 -212.45139 -212.45139 -2.5393414e-08 -4.222638e-08 -1.2816906e-08 -2.1136954e-08 -212.45139 0 849207 -212.45139 -212.45139 2.0612642e-08 1.5561085e-08 3.0684683e-08 1.5592157e-08 -212.45139 0 Loop time of 29.1448 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 = -212.451073563 -212.451389466 -212.451389466 Force two-norm initial, final = 0.304712 1.18809e-10 Force max component initial, final = 0.211576 9.61191e-11 Final line search alpha, max atom move = 1 9.61191e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.992 | 26.992 | 26.992 | 0.0 | 92.61 Neigh | 0.29813 | 0.29813 | 0.29813 | 0.0 | 1.02 Comm | 0.36867 | 0.36867 | 0.36867 | 0.0 | 1.26 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.059199 | 0.059199 | 0.059199 | 0.0 | 0.20 Other | | 1.427 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 849207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849207 -212.40986 -212.40986 18.840711 21.650428 -61.841458 96.713164 -212.40986 0 849300 -212.41069 -212.41069 0.3099182 0.50774885 -0.31221922 0.73422496 -212.41069 0 849400 -212.4107 -212.4107 -0.014969639 0.046594099 -0.091509883 6.8649733e-06 -212.4107 0 849500 -212.4107 -212.4107 -0.044503524 0.04939434 -0.078650195 -0.10425472 -212.4107 0 849600 -212.4107 -212.4107 -0.00097296332 -0.0011081885 -0.0011393492 -0.00067135227 -212.4107 0 849700 -212.4107 -212.4107 8.575996e-07 -2.3901407e-06 5.1023814e-06 -1.3944187e-07 -212.4107 0 849792 -212.4107 -212.4107 4.7986055e-07 2.3416827e-09 8.8008236e-07 5.5715759e-07 -212.4107 0 Loop time of 18.2396 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.409857288 -212.410699847 -212.410699847 Force two-norm initial, final = 0.371612 3.38911e-09 Force max component initial, final = 0.302867 2.75702e-09 Final line search alpha, max atom move = 1 2.75702e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.654 | 16.654 | 16.654 | 0.0 | 91.31 Neigh | 0.50863 | 0.50863 | 0.50863 | 0.0 | 2.79 Comm | 0.30688 | 0.30688 | 0.30688 | 0.0 | 1.68 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.01 Other | | 0.7688 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 849792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849792 -212.35313 -212.35313 26.113881 -2.6309216 -54.259379 135.23195 -212.35313 0 849800 -212.35426 -212.35426 18.607448 32.495867 -47.995068 71.321545 -212.35426 0 849900 -212.35468 -212.35468 -0.8029653 -2.3595435 1.2406452 -1.2899977 -212.35468 0 850000 -212.3547 -212.3547 0.27429672 0.42534297 0.62695743 -0.22941025 -212.3547 0 850100 -212.3547 -212.3547 0.2766692 -0.23799463 0.76721559 0.30078665 -212.3547 0 850200 -212.3547 -212.3547 0.030588956 0.43900473 -0.068919233 -0.27831863 -212.3547 0 850300 -212.3547 -212.3547 -0.050074882 0.018555325 -0.046150425 -0.12262954 -212.3547 0 850400 -212.3547 -212.3547 0.054748892 0.1185005 0.090428927 -0.044682747 -212.3547 0 850500 -212.3547 -212.3547 -0.0013978143 -0.013904747 0.0023680637 0.0073432408 -212.3547 0 850550 -212.3547 -212.3547 -3.9328836e-05 0.00050643211 0.0017313144 -0.0023557331 -212.3547 0 Loop time of 23.7971 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.353127612 -212.35470285 -212.35470285 Force two-norm initial, final = 0.46533 1.27544e-05 Force max component initial, final = 0.423541 7.37649e-06 Final line search alpha, max atom move = 1 7.37649e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.331 | 21.331 | 21.331 | 0.0 | 89.64 Neigh | 0.8515 | 0.8515 | 0.8515 | 0.0 | 3.58 Comm | 0.4988 | 0.4988 | 0.4988 | 0.0 | 2.10 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Other | | 1.114 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 850550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850550 -212.28414 -212.28414 27.915492 -27.103163 -46.344563 157.1942 -212.28414 0 850600 -212.28629 -212.28629 3.1544251 2.7042239 5.7164064 1.0426449 -212.28629 0 850700 -212.28639 -212.28639 0.25031942 -0.022616502 0.38786486 0.38570989 -212.28639 0 850800 -212.2864 -212.2864 0.057524767 -0.21169952 0.39811521 -0.01384139 -212.2864 0 850900 -212.2864 -212.2864 0.0044843261 0.0006558627 -0.0027545241 0.01555164 -212.2864 0 851000 -212.2864 -212.2864 1.9264965e-06 -4.0914805e-05 -4.3183888e-06 5.1012684e-05 -212.2864 0 851100 -212.2864 -212.2864 4.8180401e-06 6.0865931e-06 3.8156078e-06 4.5519195e-06 -212.2864 0 851200 -212.2864 -212.2864 2.8698307e-07 2.9768343e-07 9.9028742e-08 4.6423703e-07 -212.2864 0 851300 -212.2864 -212.2864 -4.5958673e-09 -6.6662781e-09 1.4001656e-09 -8.5214893e-09 -212.2864 0 851400 -212.2864 -212.2864 3.4355632e-09 1.9290098e-09 1.7456552e-09 6.6320245e-09 -212.2864 0 851407 -212.2864 -212.2864 -8.3017389e-10 -5.4873782e-10 -1.5997603e-10 -1.7818078e-09 -212.2864 0 Loop time of 26.9255 on 1 procs for 857 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 = -212.284137288 -212.286399143 -212.286399143 Force two-norm initial, final = 0.532049 1.17395e-11 Force max component initial, final = 0.492408 5.58012e-12 Final line search alpha, max atom move = 1 5.58012e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.616 | 24.616 | 24.616 | 0.0 | 91.42 Neigh | 0.63272 | 0.63272 | 0.63272 | 0.0 | 2.35 Comm | 0.47308 | 0.47308 | 0.47308 | 0.0 | 1.76 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.08 Other | | 1.181 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 851407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851407 -212.20703 -212.20703 34.20737 -44.760881 -38.134506 185.5175 -212.20703 0 851500 -212.20985 -212.20985 -1.02886 -3.8829848 0.5380748 0.25832985 -212.20985 0 851600 -212.20988 -212.20988 -0.059686685 0.68124353 -1.0017737 0.14147008 -212.20988 0 851700 -212.2099 -212.2099 -0.074526166 -0.14133527 -0.052122461 -0.030120769 -212.2099 0 851800 -212.2099 -212.2099 -0.019861251 -0.025339192 -0.01967668 -0.01456788 -212.2099 0 851900 -212.2099 -212.2099 0.0067704775 0.00014411661 -0.082616761 0.10278408 -212.2099 0 852000 -212.2099 -212.2099 0.00096939835 0.0011535677 0.00087931508 0.00087531231 -212.2099 0 852100 -212.2099 -212.2099 0.00012339261 0.00013506266 0.0002255636 9.5515546e-06 -212.2099 0 852200 -212.2099 -212.2099 -5.5857659e-08 -4.497151e-08 -9.3772963e-08 -2.8828503e-08 -212.2099 0 852216 -212.2099 -212.2099 -5.6411918e-08 -2.414361e-08 -1.0473912e-08 -1.3461823e-07 -212.2099 0 Loop time of 25.998 on 1 procs for 809 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 = -212.207032748 -212.209901297 -212.209901297 Force two-norm initial, final = 0.62261 8.55551e-10 Force max component initial, final = 0.581249 4.21667e-10 Final line search alpha, max atom move = 1 4.21667e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.471 | 23.471 | 23.471 | 0.0 | 90.28 Neigh | 0.96803 | 0.96803 | 0.96803 | 0.0 | 3.72 Comm | 0.30581 | 0.30581 | 0.30581 | 0.0 | 1.18 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.01 Other | | 1.251 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 852216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852216 -212.12623 -212.12623 35.569611 -59.907836 -30.213688 196.83036 -212.12623 0 852300 -212.12929 -212.12929 -2.2476966 -1.9948674 -3.424173 -1.3240495 -212.12929 0 852400 -212.12937 -212.12937 -0.40745099 0.12893447 -1.0175051 -0.33378235 -212.12937 0 852500 -212.12938 -212.12938 -0.63459538 -1.2302858 -0.51295695 -0.16054342 -212.12938 0 852600 -212.12938 -212.12938 0.48475286 0.20850753 0.71860559 0.52714547 -212.12938 0 852700 -212.12938 -212.12938 -0.0023558908 -0.046004959 0.36363926 -0.32470197 -212.12938 0 852800 -212.12938 -212.12938 -0.16588534 -0.043542122 -0.14834583 -0.30576808 -212.12938 0 852900 -212.12938 -212.12938 -0.070951501 -0.13045274 0.019482594 -0.10188435 -212.12938 0 853000 -212.12938 -212.12938 0.00037433011 0.00040978142 0.013141687 -0.012428478 -212.12938 0 853100 -212.12938 -212.12938 -0.0016597814 -0.010503321 -0.010812506 0.016336483 -212.12938 0 853200 -212.12938 -212.12938 0.0032029455 0.0010259505 -0.0013513937 0.0099342797 -212.12938 0 853300 -212.12938 -212.12938 7.1817505e-06 -9.4493396e-06 1.7121932e-05 1.3872659e-05 -212.12938 0 853353 -212.12938 -212.12938 -2.7303331e-07 -1.3391441e-07 -5.6036419e-07 -1.2482133e-07 -212.12938 0 Loop time of 35.0954 on 1 procs for 1137 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.126234887 -212.129383367 -212.129383367 Force two-norm initial, final = 0.665205 1.01313e-07 Force max component initial, final = 0.616843 2.05889e-08 Final line search alpha, max atom move = 0.5 1.02944e-08 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.318 | 32.318 | 32.318 | 0.0 | 92.08 Neigh | 0.96443 | 0.96443 | 0.96443 | 0.0 | 2.75 Comm | 0.52692 | 0.52692 | 0.52692 | 0.0 | 1.50 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.043237 | 0.043237 | 0.043237 | 0.0 | 0.12 Other | | 1.243 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 853353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853353 -212.04566 -212.04566 36.32639 -70.401289 -22.991199 202.37166 -212.04566 0 853400 -212.04866 -212.04866 -22.471765 -27.500703 -16.341131 -23.573462 -212.04866 0 853500 -212.04881 -212.04881 -1.7097224 -2.9438351 -0.68598967 -1.4993424 -212.04881 0 853600 -212.04882 -212.04882 0.27162345 0.67721632 -0.058067097 0.19572111 -212.04882 0 853700 -212.04882 -212.04882 0.12841641 0.37925226 0.056019057 -0.050022076 -212.04882 0 853800 -212.04882 -212.04882 -0.011144761 -0.036763957 -0.046416747 0.049746419 -212.04882 0 853900 -212.04882 -212.04882 -1.3719624e-06 2.7275255e-05 4.2720627e-05 -7.4111769e-05 -212.04882 0 854000 -212.04882 -212.04882 6.1433246e-06 -3.6502563e-06 -1.3664134e-06 2.3446643e-05 -212.04882 0 854010 -212.04882 -212.04882 -4.6912118e-05 -1.0092208e-05 -7.5594081e-05 -5.5050066e-05 -212.04882 0 Loop time of 20.7614 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.045660443 -212.048823168 -212.048823168 Force two-norm initial, final = 0.688709 2.9567e-07 Force max component initial, final = 0.634371 2.37017e-07 Final line search alpha, max atom move = 1 2.37017e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.599 | 18.599 | 18.599 | 0.0 | 89.59 Neigh | 0.83805 | 0.83805 | 0.83805 | 0.0 | 4.04 Comm | 0.33604 | 0.33604 | 0.33604 | 0.0 | 1.62 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.01 Other | | 0.9862 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 854010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854010 -212.03548 -212.03548 5.0825543 -1.1850683 -14.872459 31.305191 -212.03548 0 854100 -212.03556 -212.03556 -0.77511217 0.52044511 -1.1590169 -1.6867648 -212.03556 0 854200 -212.03556 -212.03556 0.00013820245 0.2138905 -0.25067532 0.037199429 -212.03556 0 854300 -212.03556 -212.03556 -0.10296327 0.17574516 -0.21824375 -0.26639122 -212.03556 0 854400 -212.03556 -212.03556 0.003801076 -0.011159656 -0.0021561627 0.024719047 -212.03556 0 854500 -212.03556 -212.03556 0.010810208 -0.023204827 0.038434558 0.017200894 -212.03556 0 854600 -212.03556 -212.03556 4.7874086e-05 0.0001722862 -0.00010785849 7.9194544e-05 -212.03556 0 854700 -212.03556 -212.03556 9.5402136e-05 8.9073465e-05 8.399861e-05 0.00011313433 -212.03556 0 854800 -212.03556 -212.03556 4.2174104e-08 3.8955814e-08 5.330652e-08 3.4259979e-08 -212.03556 0 854900 -212.03556 -212.03556 5.6180409e-09 1.4336583e-08 4.7442164e-09 -2.2266766e-09 -212.03556 0 854938 -212.03556 -212.03556 5.0784388e-10 1.0327926e-09 -7.9250351e-11 5.6998942e-10 -212.03556 0 Loop time of 28.3636 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 = -212.035477655 -212.035563912 -212.035563912 Force two-norm initial, final = 0.110865 5.25471e-12 Force max component initial, final = 0.0981578 3.23848e-12 Final line search alpha, max atom move = 1 3.23848e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.306 | 26.306 | 26.306 | 0.0 | 92.75 Neigh | 0.28861 | 0.28861 | 0.28861 | 0.0 | 1.02 Comm | 0.49258 | 0.49258 | 0.49258 | 0.0 | 1.74 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.01 Other | | 1.274 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 854938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854938 -211.95411 -211.95411 33.036887 -76.512578 -20.744217 196.36745 -211.95411 0 855000 -211.95698 -211.95698 -3.5008644 -3.3666118 0.23564731 -7.3716286 -211.95698 0 855100 -211.95706 -211.95706 -0.50389773 -0.28908987 -0.6827866 -0.53981671 -211.95706 0 855200 -211.95707 -211.95707 0.020617832 -0.085433695 -0.095674599 0.24296179 -211.95707 0 855300 -211.95707 -211.95707 -0.0052018293 -0.0073075651 -0.002962046 -0.0053358767 -211.95707 0 855400 -211.95707 -211.95707 -0.0003108371 -0.0033125645 -0.00070236392 0.0030824171 -211.95707 0 855500 -211.95707 -211.95707 0.0049465895 0.0032833036 0.0057890991 0.0057673658 -211.95707 0 855600 -211.95707 -211.95707 0.00032339273 0.0010131281 0.00018164951 -0.00022459936 -211.95707 0 855700 -211.95707 -211.95707 0.000378472 -0.0017889128 0.0023550621 0.00056926667 -211.95707 0 855800 -211.95707 -211.95707 9.7838852e-09 -2.41217e-08 8.1123539e-08 -2.7650183e-08 -211.95707 0 855900 -211.95707 -211.95707 1.5894541e-08 3.6264832e-08 -1.6386511e-08 2.7805301e-08 -211.95707 0 856000 -211.95707 -211.95707 1.8837107e-10 -6.2386837e-11 -6.1992703e-10 1.2474271e-09 -211.95707 0 856008 -211.95707 -211.95707 1.6250237e-09 1.9113341e-10 1.3640651e-09 3.3198727e-09 -211.95707 0 Loop time of 33.11 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 = -211.954111354 -211.957065572 -211.957065572 Force two-norm initial, final = 0.676803 1.15695e-11 Force max component initial, final = 0.615743 1.04078e-11 Final line search alpha, max atom move = 1 1.04078e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.521 | 30.521 | 30.521 | 0.0 | 92.18 Neigh | 0.6996 | 0.6996 | 0.6996 | 0.0 | 2.11 Comm | 0.49299 | 0.49299 | 0.49299 | 0.0 | 1.49 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.07 Other | | 1.374 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 856008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856008 -211.88279 -211.88279 31.329515 -74.981926 -15.589865 184.56034 -211.88279 0 856100 -211.88523 -211.88523 1.8304147 2.5593189 3.0837287 -0.15180342 -211.88523 0 856200 -211.88525 -211.88525 0.060662061 -0.20244716 -0.92402967 1.308463 -211.88525 0 856300 -211.88526 -211.88526 0.53511212 0.8771506 0.45318171 0.27500404 -211.88526 0 856400 -211.88527 -211.88527 -0.64808248 -0.94071177 -0.13654723 -0.86698844 -211.88527 0 856500 -211.88527 -211.88527 -0.26222131 -0.18109866 -0.38542694 -0.22013834 -211.88527 0 856600 -211.88527 -211.88527 -0.2961297 -0.33560628 -0.25932317 -0.29345964 -211.88527 0 856700 -211.88527 -211.88527 -0.10154452 0.0011754209 -0.068957946 -0.23685102 -211.88527 0 856800 -211.88527 -211.88527 0.029122608 0.024217865 0.037797666 0.025352293 -211.88527 0 856900 -211.88527 -211.88527 0.00010164093 -0.00067221438 0.00020429178 0.00077284541 -211.88527 0 857000 -211.88527 -211.88527 8.4712572e-05 -5.8864633e-05 0.00017899653 0.00013400582 -211.88527 0 857006 -211.88527 -211.88527 8.9531631e-06 1.084529e-05 1.9550843e-05 -3.5366444e-06 -211.88527 0 Loop time of 32.6656 on 1 procs for 998 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.882787768 -211.885269454 -211.885269454 Force two-norm initial, final = 0.638083 9.14607e-08 Force max component initial, final = 0.578866 6.13313e-08 Final line search alpha, max atom move = 1 6.13313e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.719 | 29.719 | 29.719 | 0.0 | 90.98 Neigh | 1.2357 | 1.2357 | 1.2357 | 0.0 | 3.78 Comm | 0.49303 | 0.49303 | 0.49303 | 0.0 | 1.51 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.01 Other | | 1.216 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 857006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857006 -211.82045 -211.82045 28.532791 -65.80501 -10.567662 161.97104 -211.82045 0 857100 -211.82234 -211.82234 -6.5151506 -1.5855512 -15.148019 -2.8118817 -211.82234 0 857200 -211.82236 -211.82236 -0.75025258 -1.2086596 -0.58567793 -0.45642016 -211.82236 0 857300 -211.82237 -211.82237 0.18830916 0.043293446 0.28676046 0.23487357 -211.82237 0 857400 -211.82237 -211.82237 0.064096115 0.061268441 0.021756907 0.109263 -211.82237 0 857500 -211.82237 -211.82237 0.0080002785 0.0096086003 0.010088697 0.0043035383 -211.82237 0 857600 -211.82237 -211.82237 0.0017085879 0.00027482808 0.0034053907 0.0014455449 -211.82237 0 857700 -211.82237 -211.82237 0.00011298034 -0.0003071984 0.00057470722 7.1432202e-05 -211.82237 0 857766 -211.82237 -211.82237 0.0001301595 -0.00039167797 0.00047893814 0.00030321832 -211.82237 0 Loop time of 24.8793 on 1 procs for 760 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.820445083 -211.822366183 -211.822366183 Force two-norm initial, final = 0.559407 2.16593e-06 Force max component initial, final = 0.50814 1.50279e-06 Final line search alpha, max atom move = 1 1.50279e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.817 | 22.817 | 22.817 | 0.0 | 91.71 Neigh | 0.67595 | 0.67595 | 0.67595 | 0.0 | 2.72 Comm | 0.48627 | 0.48627 | 0.48627 | 0.0 | 1.95 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.062777 | 0.062777 | 0.062777 | 0.0 | 0.25 Other | | 0.8365 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 857766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857766 -211.76872 -211.76872 24.820918 -53.928692 -6.6961178 135.08756 -211.76872 0 857800 -211.76993 -211.76993 -1.7303281 -1.1830928 -9.8568706 5.8489791 -211.76993 0 857900 -211.77003 -211.77003 0.50178981 -0.99419749 2.3330216 0.16654531 -211.77003 0 858000 -211.77004 -211.77004 0.020166912 0.0093808187 0.013677545 0.037442371 -211.77004 0 858100 -211.77004 -211.77004 0.077721222 0.03194808 0.051717921 0.14949767 -211.77004 0 858200 -211.77004 -211.77004 0.0033869524 0.0013284752 0.0052681928 0.0035641892 -211.77004 0 858229 -211.77004 -211.77004 -0.00024434092 -0.00010962004 -0.00025200136 -0.00037140137 -211.77004 0 Loop time of 15.8858 on 1 procs for 463 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 = -211.768720912 -211.770036906 -211.770036906 Force two-norm initial, final = 0.465184 3.48983e-06 Force max component initial, final = 0.4239 1.16533e-06 Final line search alpha, max atom move = 1 1.16533e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.101 | 14.101 | 14.101 | 0.0 | 88.77 Neigh | 0.95108 | 0.95108 | 0.95108 | 0.0 | 5.99 Comm | 0.2853 | 0.2853 | 0.2853 | 0.0 | 1.80 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.14 Other | | 0.5266 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 858229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858229 -211.7287 -211.7287 18.923607 -42.834477 -5.3364067 104.94171 -211.7287 0 858300 -211.72946 -211.72946 0.079506467 -1.679981 -0.23227054 2.150771 -211.72946 0 858400 -211.7295 -211.7295 -2.026657 -1.577108 -1.7865553 -2.7163078 -211.7295 0 858500 -211.7295 -211.7295 0.16347736 0.088554779 0.20704239 0.19483492 -211.7295 0 858600 -211.7295 -211.7295 -0.0030837913 -0.14900803 0.20203694 -0.062280285 -211.7295 0 858700 -211.7295 -211.7295 -0.016085985 -0.008042268 -0.015407397 -0.024808289 -211.7295 0 858800 -211.7295 -211.7295 0.0027052289 -0.0011521526 -0.0023184232 0.011586262 -211.7295 0 858900 -211.7295 -211.7295 0.0033447742 0.013501381 0.002701821 -0.0061688792 -211.7295 0 859000 -211.7295 -211.7295 4.7101378e-06 2.0697651e-05 8.4891385e-07 -7.4161511e-06 -211.7295 0 859100 -211.7295 -211.7295 -3.8243638e-08 2.1232292e-07 2.0443044e-07 -5.3148427e-07 -211.7295 0 859200 -211.7295 -211.7295 -1.081994e-09 1.5883002e-09 2.4032002e-09 -7.2374823e-09 -211.7295 0 859300 -211.7295 -211.7295 -2.1084754e-09 -2.5209785e-09 -2.1508338e-09 -1.6536138e-09 -211.7295 0 859304 -211.7295 -211.7295 1.8642395e-10 -2.0947388e-10 2.4680613e-10 5.2193959e-10 -211.7295 0 Loop time of 35.0298 on 1 procs for 1075 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.728699977 -211.729499199 -211.729499199 Force two-norm initial, final = 0.362521 2.85465e-12 Force max component initial, final = 0.32937 1.63804e-12 Final line search alpha, max atom move = 1 1.63804e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.258 | 32.258 | 32.258 | 0.0 | 92.09 Neigh | 0.64359 | 0.64359 | 0.64359 | 0.0 | 1.84 Comm | 0.58491 | 0.58491 | 0.58491 | 0.0 | 1.67 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0027704 | 0.0027704 | 0.0027704 | 0.0 | 0.01 Other | | 1.54 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 859304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859304 -211.70114 -211.70114 12.646587 -31.274282 -4.5271049 73.741148 -211.70114 0 859400 -211.70151 -211.70151 1.1185849 1.6891273 0.87173434 0.79489314 -211.70151 0 859500 -211.70152 -211.70152 0.017344294 0.19682875 -0.4978834 0.35308753 -211.70152 0 859600 -211.70152 -211.70152 -0.015428529 -0.016889741 -0.013761992 -0.015633854 -211.70152 0 859700 -211.70152 -211.70152 7.1393111e-06 -5.5726553e-05 0.0010451813 -0.00096803684 -211.70152 0 859800 -211.70152 -211.70152 2.6851616e-06 2.3306639e-06 2.7114319e-06 3.0133889e-06 -211.70152 0 859900 -211.70152 -211.70152 1.9406313e-07 1.505943e-07 2.980828e-07 1.335123e-07 -211.70152 0 860000 -211.70152 -211.70152 -9.8493014e-10 -2.2221197e-09 -2.7668093e-09 2.0341385e-09 -211.70152 0 860067 -211.70152 -211.70152 3.6210131e-09 1.4216099e-09 8.2092645e-09 1.2321651e-09 -211.70152 0 Loop time of 24.7415 on 1 procs for 763 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.701139451 -211.701522261 -211.701522261 Force two-norm initial, final = 0.256154 2.67493e-11 Force max component initial, final = 0.231482 2.57717e-11 Final line search alpha, max atom move = 1 2.57717e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.991 | 22.991 | 22.991 | 0.0 | 92.92 Neigh | 0.2746 | 0.2746 | 0.2746 | 0.0 | 1.11 Comm | 0.359 | 0.359 | 0.359 | 0.0 | 1.45 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.01 Other | | 1.115 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 860067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860067 -211.68647 -211.68647 7.7150234 -16.503234 -1.2527895 40.901094 -211.68647 0 860100 -211.68658 -211.68658 2.2257599 0.97618038 3.5372042 2.1638952 -211.68658 0 860200 -211.68659 -211.68659 -0.1391329 -0.19837236 0.01039185 -0.2294182 -211.68659 0 860300 -211.68659 -211.68659 -0.078900458 -0.13322294 -0.25839046 0.15491202 -211.68659 0 860400 -211.68659 -211.68659 -0.10690654 0.070038652 0.057210514 -0.44796877 -211.68659 0 860500 -211.68659 -211.68659 0.00068610128 0.0022683559 0.0046140474 -0.0048240995 -211.68659 0 860600 -211.68659 -211.68659 -0.001272064 0.004373081 -0.0022438761 -0.0059453969 -211.68659 0 860700 -211.68659 -211.68659 -4.8558178e-05 8.9904484e-06 -5.861165e-05 -9.6053333e-05 -211.68659 0 860800 -211.68659 -211.68659 -2.1498839e-05 -2.1094691e-05 -2.0457199e-05 -2.2944626e-05 -211.68659 0 860900 -211.68659 -211.68659 -2.3567402e-09 -3.5646354e-09 -1.5337257e-09 -1.9718594e-09 -211.68659 0 860949 -211.68659 -211.68659 3.6098178e-10 9.0536619e-10 -2.6980384e-10 4.47383e-10 -211.68659 0 Loop time of 28.4569 on 1 procs for 882 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.68647227 -211.686587789 -211.686587789 Force two-norm initial, final = 0.140843 5.34846e-12 Force max component initial, final = 0.128407 2.84267e-12 Final line search alpha, max atom move = 1 2.84267e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.338 | 26.338 | 26.338 | 0.0 | 92.55 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.51 Comm | 0.63469 | 0.63469 | 0.63469 | 0.0 | 2.23 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.08 Other | | 1.316 | | | 4.62 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: 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 = 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 : 860949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860949 -211.68495 -211.68495 -0.42798274 -4.2894171 0.43120596 2.5742629 -211.68495 0 861000 -211.68496 -211.68496 -0.81749556 -0.71215902 -0.12069694 -1.6196307 -211.68496 0 861100 -211.68496 -211.68496 0.11390096 0.13616441 0.074017244 0.13152123 -211.68496 0 861200 -211.68496 -211.68496 0.020516135 0.028530516 0.018546444 0.014471444 -211.68496 0 861300 -211.68496 -211.68496 0.019396934 0.015379424 0.014199583 0.028611795 -211.68496 0 861400 -211.68496 -211.68496 0.0028116236 -0.0085588191 0.015857762 0.001135928 -211.68496 0 861500 -211.68496 -211.68496 0.0014577043 -0.013118187 0.0069343037 0.010556996 -211.68496 0 861600 -211.68496 -211.68496 -9.7831543e-05 -0.0028926643 0.0042653486 -0.0016661789 -211.68496 0 861700 -211.68496 -211.68496 0.0011438566 0.0013788294 0.0016525311 0.00040020932 -211.68496 0 861800 -211.68496 -211.68496 -4.4708686e-09 -1.9672038e-08 -2.1746922e-08 2.8006354e-08 -211.68496 0 861856 -211.68496 -211.68496 2.4334295e-09 5.3267733e-09 3.1850121e-09 -1.2114968e-09 -211.68496 0 Loop time of 28.0263 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 = -211.684950119 -211.684958218 -211.684958218 Force two-norm initial, final = 0.0171432 2.27263e-11 Force max component initial, final = 0.0134673 1.67244e-11 Final line search alpha, max atom move = 1 1.67244e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.507 | 26.507 | 26.507 | 0.0 | 94.58 Neigh | 0.044155 | 0.044155 | 0.044155 | 0.0 | 0.16 Comm | 0.37997 | 0.37997 | 0.37997 | 0.0 | 1.36 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.08 Other | | 1.072 | | | 3.83 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861856 -211.69652 -211.69652 -5.7246379 11.272651 2.6877015 -31.134266 -211.69652 0 861900 -211.69659 -211.69659 -2.1786465 -0.64854211 -4.6577681 -1.2296292 -211.69659 0 862000 -211.69659 -211.69659 0.05207049 0.86131935 -0.66145451 -0.043653368 -211.69659 0 862100 -211.6966 -211.6966 0.045279588 0.013373654 -0.017516014 0.13998112 -211.6966 0 862200 -211.6966 -211.6966 -0.018726257 0.0036818424 0.053161605 -0.11302222 -211.6966 0 862300 -211.6966 -211.6966 0.0013542677 0.0037793825 -0.00016416042 0.00044758096 -211.6966 0 862400 -211.6966 -211.6966 -5.3197758e-05 -0.0001009306 -9.5213942e-05 3.6551269e-05 -211.6966 0 862500 -211.6966 -211.6966 -5.6818737e-05 -0.00012035155 -4.5921778e-05 -4.182878e-06 -211.6966 0 862600 -211.6966 -211.6966 -2.3936918e-08 6.6884059e-08 -1.2863211e-07 -1.0062699e-08 -211.6966 0 862651 -211.6966 -211.6966 4.3857251e-08 4.8973886e-08 4.4572246e-08 3.8025622e-08 -211.6966 0 Loop time of 24.4222 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 = -211.696522607 -211.696595279 -211.696595279 Force two-norm initial, final = 0.10621 2.43447e-10 Force max component initial, final = 0.0977507 1.53749e-10 Final line search alpha, max atom move = 1 1.53749e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.235 | 22.235 | 22.235 | 0.0 | 91.04 Neigh | 0.5907 | 0.5907 | 0.5907 | 0.0 | 2.42 Comm | 0.56633 | 0.56633 | 0.56633 | 0.0 | 2.32 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.01 Other | | 1.028 | | | 4.21 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: 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 = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862651 -211.72109 -211.72109 -10.935594 26.682086 3.2716526 -62.76052 -211.72109 0 862700 -211.72138 -211.72138 -0.64041267 -0.96376323 -0.083126324 -0.87434845 -211.72138 0 862800 -211.72138 -211.72138 0.012706203 0.059402589 0.051381425 -0.072665404 -211.72138 0 862900 -211.72139 -211.72139 0.24447949 0.24191273 0.32604344 0.1654823 -211.72139 0 863000 -211.72139 -211.72139 0.0083164941 0.065473915 -0.012659121 -0.027865311 -211.72139 0 863100 -211.72139 -211.72139 -0.018446014 -0.017383333 -0.0028532878 -0.035101423 -211.72139 0 863197 -211.72139 -211.72139 0.00074882368 0.00087864143 0.00051673644 0.00085109317 -211.72139 0 Loop time of 16.8476 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.7210929 -211.721385304 -211.721385304 Force two-norm initial, final = 0.218146 4.28071e-06 Force max component initial, final = 0.197036 2.75801e-06 Final line search alpha, max atom move = 1 2.75801e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.513 | 15.513 | 15.513 | 0.0 | 92.08 Neigh | 0.3434 | 0.3434 | 0.3434 | 0.0 | 2.04 Comm | 0.37516 | 0.37516 | 0.37516 | 0.0 | 2.23 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.01 Other | | 0.6147 | | | 3.65 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: 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 = 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 : 863197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863197 -211.75815 -211.75815 -16.913071 39.650548 5.5421845 -95.931946 -211.75815 0 863200 -211.75826 -211.75826 -0.26257001 -52.307825 52.741017 -1.2209023 -211.75826 0 863300 -211.7588 -211.7588 2.1030105 1.6764032 4.7313737 -0.09874533 -211.7588 0 863400 -211.75881 -211.75881 -0.0056514826 -0.018975984 -0.044637132 0.046658669 -211.75881 0 863500 -211.75881 -211.75881 -0.027247525 -0.012723071 -0.1187263 0.049706799 -211.75881 0 863600 -211.75881 -211.75881 -0.0033536857 -0.0047988515 -0.0023634818 -0.002898724 -211.75881 0 863700 -211.75881 -211.75881 0.00048060422 -7.0788001e-06 0.0007551903 0.00069370116 -211.75881 0 863777 -211.75881 -211.75881 1.3506566e-05 -5.0810279e-05 0.00011397127 -2.2641294e-05 -211.75881 0 Loop time of 18.0739 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.758148757 -211.758812364 -211.758812364 Force two-norm initial, final = 0.331833 6.92695e-07 Force max component initial, final = 0.301148 3.57742e-07 Final line search alpha, max atom move = 1 3.57742e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.555 | 16.555 | 16.555 | 0.0 | 91.60 Neigh | 0.45551 | 0.45551 | 0.45551 | 0.0 | 2.52 Comm | 0.31803 | 0.31803 | 0.31803 | 0.0 | 1.76 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.12 Other | | 0.7236 | | | 4.00 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: 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 = 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 : 863777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863777 -211.80703 -211.80703 -22.079698 51.073938 7.7993635 -125.1124 -211.80703 0 863800 -211.80805 -211.80805 -2.6496701 -5.3081887 -0.1553197 -2.4855018 -211.80805 0 863900 -211.80815 -211.80815 1.2872582 2.5367673 0.85290786 0.47209933 -211.80815 0 864000 -211.80817 -211.80817 -0.42686491 -0.99482049 0.57549851 -0.86127274 -211.80817 0 864100 -211.80818 -211.80818 0.09240616 0.52554915 0.37630751 -0.62463818 -211.80818 0 864200 -211.80818 -211.80818 0.3664137 0.18318163 0.64303135 0.27302813 -211.80818 0 864300 -211.80818 -211.80818 0.13473292 -0.010182427 0.22402983 0.19035136 -211.80818 0 864400 -211.80818 -211.80818 0.0092291453 -0.037449318 0.087192774 -0.02205602 -211.80818 0 864500 -211.80818 -211.80818 0.015577738 -0.021192091 0.053072776 0.01485253 -211.80818 0 864600 -211.80818 -211.80818 0.00013088634 -9.2181977e-05 0.00019154176 0.00029329923 -211.80818 0 864684 -211.80818 -211.80818 0.00012471292 -0.00018931006 -6.2557912e-05 0.00062600674 -211.80818 0 Loop time of 28.6436 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 = -211.807029502 -211.808177067 -211.808177067 Force two-norm initial, final = 0.432119 2.06708e-06 Force max component initial, final = 0.392694 1.96506e-06 Final line search alpha, max atom move = 1 1.96506e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.783 | 25.783 | 25.783 | 0.0 | 90.01 Neigh | 1.0776 | 1.0776 | 1.0776 | 0.0 | 3.76 Comm | 0.52953 | 0.52953 | 0.52953 | 0.0 | 1.85 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.01 Other | | 1.251 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 864684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864684 -211.86676 -211.86676 -26.312676 58.924441 8.8698274 -146.7323 -211.86676 0 864700 -211.86816 -211.86816 1.9715812 -3.6505241 20.552411 -10.987143 -211.86816 0 864800 -211.86843 -211.86843 0.74426185 -2.1548819 1.425875 2.9617925 -211.86843 0 864900 -211.86844 -211.86844 -0.1000151 -0.59385818 -0.16651991 0.46033279 -211.86844 0 865000 -211.86844 -211.86844 0.16631114 -0.25907822 0.44822739 0.30978425 -211.86844 0 865100 -211.86844 -211.86844 0.015156577 -0.18251345 0.1112183 0.11676489 -211.86844 0 865200 -211.86844 -211.86844 0.05058959 0.013411144 0.035192274 0.10316535 -211.86844 0 865300 -211.86844 -211.86844 -0.0017758711 -0.0004373189 -0.0048575528 -3.2741626e-05 -211.86844 0 865400 -211.86844 -211.86844 2.4712872e-06 -5.0117179e-05 -4.2058956e-05 9.9589996e-05 -211.86844 0 865500 -211.86844 -211.86844 3.1696342e-07 -9.7297643e-07 1.2717624e-06 6.5210434e-07 -211.86844 0 865600 -211.86844 -211.86844 1.1348281e-09 2.1159288e-09 1.2795092e-09 9.046283e-12 -211.86844 0 865700 -211.86844 -211.86844 1.6075207e-08 2.2966318e-08 1.7350921e-08 7.9083819e-09 -211.86844 0 865744 -211.86844 -211.86844 -6.8682815e-11 -7.4495182e-10 5.4644245e-10 -7.539076e-12 -211.86844 0 Loop time of 33.274 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 = -211.866758923 -211.868442325 -211.868442325 Force two-norm initial, final = 0.506091 1.00127e-11 Force max component initial, final = 0.460466 2.42976e-12 Final line search alpha, max atom move = 1 2.42976e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.984 | 29.984 | 29.984 | 0.0 | 90.11 Neigh | 1.1578 | 1.1578 | 1.1578 | 0.0 | 3.48 Comm | 0.54451 | 0.54451 | 0.54451 | 0.0 | 1.64 Output | 0.020879 | 0.020879 | 0.020879 | 0.0 | 0.06 Modify | 0.002315 | 0.002315 | 0.002315 | 0.0 | 0.01 Other | | 1.564 | | | 4.70 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: 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 = 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 : 865744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865744 -211.93582 -211.93582 -26.600916 66.798255 15.408142 -162.00914 -211.93582 0 865800 -211.93789 -211.93789 -7.146248 -3.2276674 -4.3388615 -13.872215 -211.93789 0 865900 -211.93804 -211.93804 0.48719826 0.39117093 0.13690023 0.93352362 -211.93804 0 866000 -211.93804 -211.93804 -0.48731975 -0.16957632 0.025520499 -1.3179034 -211.93804 0 866100 -211.93804 -211.93804 0.14512612 -0.046207059 0.47784452 0.0037409103 -211.93804 0 866200 -211.93804 -211.93804 0.0090161037 0.014186017 0.007507814 0.0053544804 -211.93804 0 866300 -211.93804 -211.93804 -0.00012344469 0.0032894344 0.0014962245 -0.005155993 -211.93804 0 866400 -211.93804 -211.93804 0.0021055217 0.00302526 -0.0010566209 0.004347926 -211.93804 0 866500 -211.93804 -211.93804 -1.4231409e-06 -6.7838778e-05 -3.5439782e-05 9.9009137e-05 -211.93804 0 866600 -211.93804 -211.93804 -7.3518069e-08 8.2578432e-07 5.5116311e-07 -1.5975016e-06 -211.93804 0 866652 -211.93804 -211.93804 -2.8325124e-09 -6.8585102e-08 -5.1144478e-08 1.1123204e-07 -211.93804 0 Loop time of 28.5467 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.935818906 -211.938039529 -211.938039529 Force two-norm initial, final = 0.562569 4.6898e-10 Force max component initial, final = 0.508291 3.49039e-10 Final line search alpha, max atom move = 1 3.49039e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.111 | 26.111 | 26.111 | 0.0 | 91.47 Neigh | 0.78292 | 0.78292 | 0.78292 | 0.0 | 2.74 Comm | 0.5188 | 0.5188 | 0.5188 | 0.0 | 1.82 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.022233 | 0.022233 | 0.022233 | 0.0 | 0.08 Other | | 1.111 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 866652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866652 -212.01226 -212.01226 -29.045357 70.240299 19.881936 -177.25831 -212.01226 0 866700 -212.01469 -212.01469 -10.994585 -16.21567 -5.9245041 -10.843579 -212.01469 0 866800 -212.01488 -212.01488 -4.6779894 -9.2734657 -3.2577097 -1.5027927 -212.01488 0 866900 -212.01494 -212.01494 -3.0551697 -1.433324 -1.0496221 -6.6825632 -212.01494 0 867000 -212.01494 -212.01494 -0.024626476 0.036269722 0.089993147 -0.2001423 -212.01494 0 867100 -212.01494 -212.01494 0.096340527 0.17257677 0.22372362 -0.10727881 -212.01494 0 867200 -212.01494 -212.01494 0.0126395 0.011581943 -0.0061646526 0.032501209 -212.01494 0 867300 -212.01494 -212.01494 0.0012506424 0.002292243 0.0026206304 -0.0011609461 -212.01494 0 867395 -212.01494 -212.01494 1.9025628e-07 -3.5637009e-07 -8.026935e-07 1.7298324e-06 -212.01494 0 Loop time of 26.208 on 1 procs for 743 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.012264262 -212.014943295 -212.014943295 Force two-norm initial, final = 0.613059 1.43978e-07 Force max component initial, final = 0.555993 3.04999e-08 Final line search alpha, max atom move = 0.5 1.525e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.286 | 22.286 | 22.286 | 0.0 | 85.03 Neigh | 2.437 | 2.437 | 2.437 | 0.0 | 9.30 Comm | 0.43735 | 0.43735 | 0.43735 | 0.0 | 1.67 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.018013 | 0.018013 | 0.018013 | 0.0 | 0.07 Other | | 1.03 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 298 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867395 -212.09345 -212.09345 -33.384282 67.018292 23.679983 -190.85112 -212.09345 0 867400 -212.09539 -212.09539 -19.243007 28.963261 -37.699095 -48.993189 -212.09539 0 867500 -212.09649 -212.09649 -5.8259717 -7.6449981 -2.0991194 -7.7337976 -212.09649 0 867600 -212.09652 -212.09652 0.019351103 -0.40236117 0.91149552 -0.45108104 -212.09652 0 867700 -212.09652 -212.09652 0.019171954 0.028572729 0.06607199 -0.037128856 -212.09652 0 867800 -212.09652 -212.09652 0.0038783366 0.0030641889 0.004343582 0.0042272388 -212.09652 0 867900 -212.09652 -212.09652 -0.0010930556 0.00088745848 -0.0025670581 -0.0015995671 -212.09652 0 868000 -212.09652 -212.09652 -1.8139982e-06 4.5830679e-06 7.9297598e-06 -1.7954822e-05 -212.09652 0 868085 -212.09652 -212.09652 2.6292633e-07 1.4271279e-06 -3.7502625e-08 -6.008463e-07 -212.09652 0 Loop time of 23.1853 on 1 procs for 690 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.093452881 -212.09651686 -212.09651686 Force two-norm initial, final = 0.650962 1.22243e-08 Force max component initial, final = 0.598478 4.47282e-09 Final line search alpha, max atom move = 1 4.47282e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.718 | 20.718 | 20.718 | 0.0 | 89.36 Neigh | 1.1301 | 1.1301 | 1.1301 | 0.0 | 4.87 Comm | 0.38818 | 0.38818 | 0.38818 | 0.0 | 1.67 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.10 Other | | 0.9265 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 111 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 : 868085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868085 -212.17631 -212.17631 -32.84173 60.700313 30.780494 -190.006 -212.17631 0 868100 -212.17868 -212.17868 6.4797921 1.4633668 26.19401 -8.2180009 -212.17868 0 868200 -212.17935 -212.17935 -0.36977031 2.0914852 0.58625436 -3.7870505 -212.17935 0 868300 -212.17945 -212.17945 -0.28812734 -0.23157952 -1.1432904 0.51048788 -212.17945 0 868400 -212.17945 -212.17945 0.18758876 0.15078956 0.006221889 0.40575483 -212.17945 0 868500 -212.17945 -212.17945 0.0026629102 -0.046045636 0.0049891168 0.049045249 -212.17945 0 868600 -212.17945 -212.17945 0.010789516 0.023763239 0.017590886 -0.0089855754 -212.17945 0 868700 -212.17945 -212.17945 -0.00038711859 -0.00042803303 -9.6811045e-05 -0.0006365117 -212.17945 0 868800 -212.17945 -212.17945 -3.1457242e-07 -3.797311e-05 3.6252193e-05 7.7720021e-07 -212.17945 0 868844 -212.17945 -212.17945 -5.1803921e-07 -5.217646e-07 -4.7813619e-07 -5.5421685e-07 -212.17945 0 Loop time of 25.5178 on 1 procs for 759 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.176305646 -212.179454323 -212.179454323 Force two-norm initial, final = 0.645426 3.09626e-08 Force max component initial, final = 0.595666 8.84521e-09 Final line search alpha, max atom move = 0.5 4.42261e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.661 | 22.661 | 22.661 | 0.0 | 88.80 Neigh | 1.2942 | 1.2942 | 1.2942 | 0.0 | 5.07 Comm | 0.45706 | 0.45706 | 0.45706 | 0.0 | 1.79 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.08 Modify | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.01 Other | | 1.083 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 868844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868844 -212.25693 -212.25693 -31.106143 49.747815 39.843377 -182.90962 -212.25693 0 868900 -212.2598 -212.2598 -0.56105492 0.14063949 -0.97285326 -0.85095098 -212.2598 0 869000 -212.2599 -212.2599 -0.62612967 -0.18054337 -0.5777142 -1.1201314 -212.2599 0 869100 -212.2599 -212.2599 -0.046114632 -0.36324877 0.17017976 0.054725106 -212.2599 0 869200 -212.2599 -212.2599 0.2269894 -0.19207323 -0.26531449 1.1383559 -212.2599 0 869300 -212.2599 -212.2599 -0.12526715 -0.152248 -0.11265852 -0.11089494 -212.2599 0 869400 -212.2599 -212.2599 0.019688368 0.037282088 0.0034400924 0.018342924 -212.2599 0 869500 -212.2599 -212.2599 0.010024417 -0.035882768 0.036041457 0.029914563 -212.2599 0 869600 -212.2599 -212.2599 0.0035561544 -0.0033121687 -0.00762054 0.021601172 -212.2599 0 869700 -212.2599 -212.2599 0.00056144757 0.0029524962 -0.0031743749 0.0019062214 -212.2599 0 869800 -212.2599 -212.2599 -0.00039874487 -0.0006347406 -0.00043504893 -0.0001264451 -212.2599 0 869900 -212.2599 -212.2599 -9.5133506e-06 -1.5411948e-05 -6.8167445e-07 -1.2446429e-05 -212.2599 0 870000 -212.2599 -212.2599 4.4171879e-06 4.2462146e-06 4.2993957e-06 4.7059536e-06 -212.2599 0 870100 -212.2599 -212.2599 1.3296424e-07 -1.0087322e-07 3.5118276e-07 1.4858319e-07 -212.2599 0 870200 -212.2599 -212.2599 -4.0285603e-10 2.8279627e-09 -1.4768753e-09 -2.5596555e-09 -212.2599 0 870289 -212.2599 -212.2599 3.6762603e-10 3.7998436e-10 2.1373614e-10 5.0915761e-10 -212.2599 0 Loop time of 44.3652 on 1 procs for 1445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.256926918 -212.259900627 -212.259900627 Force two-norm initial, final = 0.619442 4.08622e-12 Force max component initial, final = 0.573269 1.59623e-12 Final line search alpha, max atom move = 1 1.59623e-12 Iterations, force evaluations = 1445 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.427 | 41.427 | 41.427 | 0.0 | 93.38 Neigh | 0.47341 | 0.47341 | 0.47341 | 0.0 | 1.07 Comm | 0.56801 | 0.56801 | 0.56801 | 0.0 | 1.28 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.0031788 | 0.0031788 | 0.0031788 | 0.0 | 0.01 Other | | 1.894 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 870289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870289 -212.33115 -212.33115 -32.019732 30.695469 44.885647 -171.64031 -212.33115 0 870300 -212.33303 -212.33303 13.516391 4.4993386 9.7488782 26.300955 -212.33303 0 870400 -212.33372 -212.33372 0.58356805 -0.58434016 1.870176 0.4648683 -212.33372 0 870500 -212.33373 -212.33373 0.49304715 0.58971394 -0.3147159 1.2041434 -212.33373 0 870600 -212.33373 -212.33373 -0.020877035 0.033418063 -0.014405769 -0.0816434 -212.33373 0 870700 -212.33373 -212.33373 -0.0036708965 -0.0046415051 -0.0058225681 -0.00054861641 -212.33373 0 870725 -212.33373 -212.33373 0.0044978622 -0.0054084046 0.014985042 0.0039169497 -212.33373 0 Loop time of 13.8806 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.331152508 -212.333725624 -212.333725624 Force two-norm initial, final = 0.575394 5.15241e-05 Force max component initial, final = 0.537824 4.69398e-05 Final line search alpha, max atom move = 1 4.69398e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 88.84 Neigh | 0.65684 | 0.65684 | 0.65684 | 0.0 | 4.73 Comm | 0.30149 | 0.30149 | 0.30149 | 0.0 | 2.17 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.01 Other | | 0.5898 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870725 -212.39482 -212.39482 -28.552258 9.7009422 50.407631 -145.76535 -212.39482 0 870800 -212.39668 -212.39668 6.9447176 6.0662144 16.99139 -2.223452 -212.39668 0 870900 -212.39674 -212.39674 -0.042581319 -0.10724678 -0.16966536 0.14916819 -212.39674 0 871000 -212.39675 -212.39675 1.4057948 1.8559863 0.95814505 1.403253 -212.39675 0 871100 -212.39675 -212.39675 -0.0017202891 0.0030956731 0.019096789 -0.02735333 -212.39675 0 871166 -212.39675 -212.39675 0.009222197 0.010718509 0.010211179 0.0067369034 -212.39675 0 Loop time of 14.5837 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39482237 -212.396748922 -212.396748922 Force two-norm initial, final = 0.493753 6.30894e-05 Force max component initial, final = 0.456646 3.35691e-05 Final line search alpha, max atom move = 1 3.35691e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.348 | 12.348 | 12.348 | 0.0 | 84.67 Neigh | 1.4305 | 1.4305 | 1.4305 | 0.0 | 9.81 Comm | 0.31101 | 0.31101 | 0.31101 | 0.0 | 2.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.017317 | 0.017317 | 0.017317 | 0.0 | 0.12 Other | | 0.4772 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 131 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871166 -212.44436 -212.44436 -17.956759 -9.6541118 60.768785 -104.98495 -212.44436 0 871200 -212.44536 -212.44536 -1.9554107 -7.0721946 7.9693367 -6.7633743 -212.44536 0 871300 -212.44548 -212.44548 1.6416812 0.59049829 2.405559 1.9289863 -212.44548 0 871400 -212.44548 -212.44548 0.092298453 0.11536825 0.27602706 -0.11449995 -212.44548 0 871500 -212.44548 -212.44548 -0.37475209 0.066388202 -0.99548743 -0.19515704 -212.44548 0 871600 -212.44548 -212.44548 -0.015033416 0.02719501 -0.14150572 0.069210457 -212.44548 0 871700 -212.44548 -212.44548 -0.017322784 -0.011524524 -0.013101743 -0.027342086 -212.44548 0 871800 -212.44548 -212.44548 -0.0024518154 -0.010251596 0.0046724528 -0.0017763028 -212.44548 0 871900 -212.44548 -212.44548 -1.645153e-05 0.00052962141 0.00013666917 -0.00071564517 -212.44548 0 871966 -212.44548 -212.44548 -4.0072997e-08 1.0368634e-06 -1.1498465e-06 -7.2358955e-09 -212.44548 0 Loop time of 25.2545 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 = -212.444355332 -212.445483554 -212.445483554 Force two-norm initial, final = 0.388413 6.15174e-09 Force max component initial, final = 0.328827 3.60023e-09 Final line search alpha, max atom move = 1 3.60023e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.069 | 23.069 | 23.069 | 0.0 | 91.35 Neigh | 0.78053 | 0.78053 | 0.78053 | 0.0 | 3.09 Comm | 0.25763 | 0.25763 | 0.25763 | 0.0 | 1.02 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 1.145 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 871966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871966 -212.47724 -212.47724 -11.143092 -34.645068 68.747316 -67.531524 -212.47724 0 872000 -212.47771 -212.47771 0.3208795 -1.0368443 3.4622656 -1.4627827 -212.47771 0 872100 -212.47776 -212.47776 0.30234235 -0.11791459 -0.042877983 1.0678196 -212.47776 0 872200 -212.47776 -212.47776 0.032155241 0.043983372 0.049505812 0.0029765402 -212.47776 0 872300 -212.47776 -212.47776 -0.00012437636 0.0004398583 -0.0013940647 0.00058107734 -212.47776 0 872400 -212.47776 -212.47776 3.2607553e-06 4.5849068e-06 3.3398429e-06 1.8575163e-06 -212.47776 0 872451 -212.47776 -212.47776 -2.9711673e-08 -9.5492505e-08 9.7805635e-09 -3.4230782e-09 -212.47776 0 Loop time of 14.9922 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 = -212.477244278 -212.47776183 -212.47776183 Force two-norm initial, final = 0.32457 3.05041e-10 Force max component initial, final = 0.215299 2.99081e-10 Final line search alpha, max atom move = 1 2.99081e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 92.45 Neigh | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.77 Comm | 0.26001 | 0.26001 | 0.26001 | 0.0 | 1.73 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.01 Other | | 0.7554 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 872451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872451 -212.49301 -212.49301 -2.1579442 -54.468336 76.407254 -28.412751 -212.49301 0 872500 -212.49317 -212.49317 -0.70604779 -0.27602393 -2.0737833 0.2316639 -212.49317 0 872600 -212.49318 -212.49318 -0.019137834 0.00011271976 -0.0038346512 -0.05369157 -212.49318 0 872700 -212.49318 -212.49318 -0.025752732 -0.01942578 -0.035609126 -0.022223289 -212.49318 0 872800 -212.49318 -212.49318 0.016711662 0.0099423821 0.055012518 -0.014819913 -212.49318 0 872900 -212.49318 -212.49318 0.0016916025 -0.0057814514 -0.013712027 0.024568285 -212.49318 0 873000 -212.49318 -212.49318 -3.5606893e-06 -1.2838017e-05 -8.6835087e-06 1.0839457e-05 -212.49318 0 873100 -212.49318 -212.49318 -3.8947219e-05 -6.7150795e-05 -4.7795355e-05 -1.8955067e-06 -212.49318 0 873169 -212.49318 -212.49318 3.1819257e-08 6.82339e-08 -6.7340159e-08 9.456403e-08 -212.49318 0 Loop time of 21.9134 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.493006867 -212.493178237 -212.493178237 Force two-norm initial, final = 0.307989 2.53658e-09 Force max component initial, final = 0.239271 5.98398e-10 Final line search alpha, max atom move = 1 5.98398e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.406 | 20.406 | 20.406 | 0.0 | 93.12 Neigh | 0.24708 | 0.24708 | 0.24708 | 0.0 | 1.13 Comm | 0.30515 | 0.30515 | 0.30515 | 0.0 | 1.39 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.017766 | 0.017766 | 0.017766 | 0.0 | 0.08 Other | | 0.9366 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 873169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873169 -212.4931 -212.4931 1.2197814 -73.239162 76.109111 0.78939462 -212.4931 0 873200 -212.49318 -212.49318 0.048511044 0.01353774 0.030390762 0.10160463 -212.49318 0 873300 -212.49318 -212.49318 8.7143844e-05 -0.0063268096 -0.00034937189 0.0069376131 -212.49318 0 873400 -212.49318 -212.49318 -0.00060475868 0.0011697271 0.0014494318 -0.0044334349 -212.49318 0 873500 -212.49318 -212.49318 -1.7322828e-06 0.00011844758 4.9684727e-05 -0.00017332916 -212.49318 0 873553 -212.49318 -212.49318 4.5140759e-07 1.2177099e-06 1.0380403e-06 -9.0152747e-07 -212.49318 0 Loop time of 11.6186 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.493097171 -212.493180863 -212.493180863 Force two-norm initial, final = 0.33082 1.60165e-07 Force max component initial, final = 0.238332 4.0518e-08 Final line search alpha, max atom move = 0.5 2.0259e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 94.89 Neigh | 0.002821 | 0.002821 | 0.002821 | 0.0 | 0.02 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 1.27 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.01 Other | | 0.4426 | | | 3.81 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: 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 = 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 : 873553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873553 -212.48052 -212.48052 5.3706946 -91.936434 78.936005 29.112513 -212.48052 0 873600 -212.4807 -212.4807 0.43267624 1.232053 0.20243295 -0.13645722 -212.4807 0 873700 -212.4807 -212.4807 0.53714324 2.110272 0.073630869 -0.57247313 -212.4807 0 873800 -212.48071 -212.48071 0.035681575 -0.009379283 0.028155437 0.08826857 -212.48071 0 873900 -212.48071 -212.48071 -0.024230468 -0.030263736 -0.058206278 0.015778611 -212.48071 0 874000 -212.48071 -212.48071 0.00052941686 0.0013104816 -9.5602025e-05 0.00037337105 -212.48071 0 874100 -212.48071 -212.48071 1.0847309e-06 -1.1751077e-05 4.9489587e-06 1.0056311e-05 -212.48071 0 874147 -212.48071 -212.48071 -8.0087423e-08 -2.2962723e-06 -9.592173e-07 3.0152273e-06 -212.48071 0 Loop time of 18.0748 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 = -212.480523173 -212.480705345 -212.480705345 Force two-norm initial, final = 0.390775 1.26327e-08 Force max component initial, final = 0.287897 9.4416e-09 Final line search alpha, max atom move = 1 9.4416e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.928 | 16.928 | 16.928 | 0.0 | 93.66 Neigh | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.82 Comm | 0.25885 | 0.25885 | 0.25885 | 0.0 | 1.43 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.738 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 874147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874147 -212.45927 -212.45927 5.5609158 -97.413905 70.339393 43.75726 -212.45927 0 874200 -212.45956 -212.45956 -0.76829437 -0.97419486 0.25175281 -1.582441 -212.45956 0 874300 -212.45957 -212.45957 -0.091100655 0.033345635 -0.2485545 -0.058093105 -212.45957 0 874400 -212.45957 -212.45957 -0.026977919 -0.095895651 0.077329424 -0.06236753 -212.45957 0 874500 -212.45957 -212.45957 0.037267872 -0.020113343 0.064925309 0.066991649 -212.45957 0 874573 -212.45957 -212.45957 0.0014565102 0.01230583 0.0028543549 -0.010790655 -212.45957 0 Loop time of 13.1596 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 = -212.459272292 -212.459571038 -212.459571038 Force two-norm initial, final = 0.401821 6.30151e-05 Force max component initial, final = 0.305059 3.8554e-05 Final line search alpha, max atom move = 1 3.8554e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.948 | 11.948 | 11.948 | 0.0 | 90.79 Neigh | 0.44824 | 0.44824 | 0.44824 | 0.0 | 3.41 Comm | 0.32172 | 0.32172 | 0.32172 | 0.0 | 2.44 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.01 Other | | 0.4405 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874573 -212.43346 -212.43346 7.9115618 -94.322089 64.129221 53.927554 -212.43346 0 874600 -212.43381 -212.43381 3.6683394 -4.4948819 8.9329088 6.5669914 -212.43381 0 874700 -212.43384 -212.43384 0.0420003 0.30789296 0.39758763 -0.57947968 -212.43384 0 874800 -212.43384 -212.43384 0.16538825 0.59750035 -0.56688286 0.46554726 -212.43384 0 874900 -212.43384 -212.43384 -0.13413352 -0.048687789 -0.18024674 -0.17346603 -212.43384 0 875000 -212.43384 -212.43384 0.0095861609 0.040486406 -0.0040416242 -0.0076862986 -212.43384 0 875100 -212.43384 -212.43384 -0.0124698 -0.017854035 -0.018769423 -0.00078594311 -212.43384 0 875130 -212.43384 -212.43384 -0.00045402412 0.00010554584 -0.00063432781 -0.00083329039 -212.43384 0 Loop time of 16.9557 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.433455951 -212.433839142 -212.433839142 Force two-norm initial, final = 0.397178 5.81584e-06 Force max component initial, final = 0.295387 2.60932e-06 Final line search alpha, max atom move = 1 2.60932e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.542 | 15.542 | 15.542 | 0.0 | 91.66 Neigh | 0.35671 | 0.35671 | 0.35671 | 0.0 | 2.10 Comm | 0.36302 | 0.36302 | 0.36302 | 0.0 | 2.14 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.01 Other | | 0.6927 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 875130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875130 -212.40692 -212.40692 10.569272 -84.380084 55.455858 60.632041 -212.40692 0 875200 -212.4073 -212.4073 -0.67601621 -0.37579033 -0.068734897 -1.5835234 -212.4073 0 875300 -212.40731 -212.40731 -0.67335996 -1.1175541 -0.49235433 -0.41017146 -212.40731 0 875400 -212.40731 -212.40731 -0.30170197 -0.15402674 -0.093856758 -0.65722242 -212.40731 0 875500 -212.40731 -212.40731 -0.13106393 -0.13088712 -0.1716084 -0.090696284 -212.40731 0 875600 -212.40731 -212.40731 -0.00076137775 -0.0012008672 -0.0042078833 0.0031246173 -212.40731 0 875700 -212.40731 -212.40731 -4.7974994e-05 3.983906e-07 -0.00017012796 2.5804589e-05 -212.40731 0 875764 -212.40731 -212.40731 -2.0259171e-06 -1.3909383e-05 -4.289257e-06 1.2120888e-05 -212.40731 0 Loop time of 19.6876 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.406916002 -212.407313336 -212.407313336 Force two-norm initial, final = 0.371265 6.03562e-08 Force max component initial, final = 0.264265 4.35796e-08 Final line search alpha, max atom move = 1 4.35796e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.169 | 18.169 | 18.169 | 0.0 | 92.29 Neigh | 0.44262 | 0.44262 | 0.44262 | 0.0 | 2.25 Comm | 0.26471 | 0.26471 | 0.26471 | 0.0 | 1.34 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.01 Other | | 0.8094 | | | 4.11 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: 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 = 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 : 875764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875764 -212.38275 -212.38275 11.206906 -68.905068 45.289539 57.236247 -212.38275 0 875800 -212.38305 -212.38305 0.19449109 0.42971995 0.65765404 -0.50390073 -212.38305 0 875900 -212.38307 -212.38307 0.59565194 0.30546542 0.81330467 0.66818573 -212.38307 0 876000 -212.38307 -212.38307 0.1844882 0.24569655 -0.055382552 0.36315059 -212.38307 0 876100 -212.38307 -212.38307 0.082073829 0.043377663 0.29559272 -0.092748898 -212.38307 0 876200 -212.38307 -212.38307 0.020091754 0.009219964 0.031169916 0.019885384 -212.38307 0 876300 -212.38307 -212.38307 0.0033874271 -0.0032359174 -0.00054472237 0.013942921 -212.38307 0 876397 -212.38307 -212.38307 -0.00042537163 -0.0049044388 0.0010131011 0.0026152228 -212.38307 0 Loop time of 19.5179 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 = -212.382747849 -212.38307263 -212.38307263 Force two-norm initial, final = 0.316747 1.83434e-05 Force max component initial, final = 0.215814 1.53662e-05 Final line search alpha, max atom move = 1 1.53662e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.161 | 18.161 | 18.161 | 0.0 | 93.05 Neigh | 0.33108 | 0.33108 | 0.33108 | 0.0 | 1.70 Comm | 0.21453 | 0.21453 | 0.21453 | 0.0 | 1.10 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.01 Other | | 0.8095 | | | 4.15 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: 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 = 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 : 876397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876397 -212.36343 -212.36343 5.6838333 -54.583881 31.762193 39.873189 -212.36343 0 876400 -212.36347 -212.36347 -5.949115 -5.9305698 -17.380082 5.4633074 -212.36347 0 876500 -212.36362 -212.36362 0.35429264 -0.60450599 1.3166545 0.3507294 -212.36362 0 876600 -212.36362 -212.36362 0.055185951 0.015092652 0.045534805 0.1049304 -212.36362 0 876700 -212.36362 -212.36362 0.017304929 0.026466175 0.049703698 -0.024255085 -212.36362 0 876800 -212.36362 -212.36362 0.0041993112 -0.0015093759 0.011558733 0.0025485767 -212.36362 0 876900 -212.36362 -212.36362 0.0012341053 0.0021520053 -0.0073702945 0.0089206049 -212.36362 0 877000 -212.36362 -212.36362 5.5795828e-05 0.00011568661 0.00035316415 -0.00030146327 -212.36362 0 877023 -212.36362 -212.36362 -0.00034096631 -0.00044238998 -0.0014006386 0.00082012961 -212.36362 0 Loop time of 19.2211 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.363428272 -212.36361971 -212.36361971 Force two-norm initial, final = 0.235932 5.35182e-06 Force max component initial, final = 0.170971 4.38678e-06 Final line search alpha, max atom move = 1 4.38678e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.834 | 17.834 | 17.834 | 0.0 | 92.78 Neigh | 0.3639 | 0.3639 | 0.3639 | 0.0 | 1.89 Comm | 0.30746 | 0.30746 | 0.30746 | 0.0 | 1.60 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.01 Other | | 0.7138 | | | 3.71 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: 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 = 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 : 877023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877023 -212.35077 -212.35077 7.4618186 -31.037859 20.91985 32.503465 -212.35077 0 877100 -212.35086 -212.35086 -1.7492951 -2.2377115 -1.0736885 -1.9364853 -212.35086 0 877200 -212.35087 -212.35087 -0.020527828 -0.036883338 -0.071579006 0.046878859 -212.35087 0 877300 -212.35087 -212.35087 0.058104466 0.096391779 0.082985066 -0.0050634464 -212.35087 0 877400 -212.35087 -212.35087 -0.0070223554 0.062320349 0.0014372385 -0.084824654 -212.35087 0 877448 -212.35087 -212.35087 -0.0081912011 -0.0062492312 -0.010808342 -0.0075160296 -212.35087 0 Loop time of 13.2255 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.35077437 -212.35086567 -212.35086567 Force two-norm initial, final = 0.156657 5.04115e-05 Force max component initial, final = 0.101814 3.3855e-05 Final line search alpha, max atom move = 1 3.3855e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 91.74 Neigh | 0.40326 | 0.40326 | 0.40326 | 0.0 | 3.05 Comm | 0.31236 | 0.31236 | 0.31236 | 0.0 | 2.36 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.01 Other | | 0.3758 | | | 2.84 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: 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 = 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 : 877448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877448 -212.34597 -212.34597 2.8150171 -10.663812 6.7780168 12.330847 -212.34597 0 877500 -212.34599 -212.34599 -0.47422474 -0.054407777 -0.23434022 -1.1339262 -212.34599 0 877600 -212.34599 -212.34599 0.23210255 0.10306684 0.27628383 0.31695699 -212.34599 0 877700 -212.34599 -212.34599 8.1891733e-05 -0.045497204 0.044734947 0.0010079322 -212.34599 0 877800 -212.34599 -212.34599 -0.0013356959 0.0032909667 -0.0097935301 0.0024954758 -212.34599 0 877900 -212.34599 -212.34599 3.6189465e-06 0.00028560052 -0.00031990452 4.5160843e-05 -212.34599 0 877978 -212.34599 -212.34599 2.8919248e-08 -3.6167319e-06 4.3190161e-06 -6.1552652e-07 -212.34599 0 Loop time of 16.1762 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 = -212.345974213 -212.345989822 -212.345989822 Force two-norm initial, final = 0.0559774 1.78654e-08 Force max component initial, final = 0.0386269 1.35294e-08 Final line search alpha, max atom move = 1 1.35294e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.192 | 15.192 | 15.192 | 0.0 | 93.91 Neigh | 0.016823 | 0.016823 | 0.016823 | 0.0 | 0.10 Comm | 0.32269 | 0.32269 | 0.32269 | 0.0 | 1.99 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.6437 | | | 3.98 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877978 -212.34939 -212.34939 -1.9632498 8.5406178 -5.5617796 -8.8685876 -212.34939 0 878000 -212.34939 -212.34939 1.778491 -0.2491058 3.299825 2.2847539 -212.34939 0 878100 -212.3494 -212.3494 -0.090920917 -0.39527503 -0.09764474 0.22015702 -212.3494 0 878200 -212.3494 -212.3494 -0.080085902 0.10618476 -0.19586177 -0.15058069 -212.3494 0 878300 -212.3494 -212.3494 0.26444108 0.065748917 0.32999538 0.39757893 -212.3494 0 878400 -212.3494 -212.3494 -0.040238366 -0.042876664 -0.056868515 -0.020969918 -212.3494 0 878500 -212.3494 -212.3494 -0.051798904 -0.023926815 -0.087791752 -0.043678146 -212.3494 0 878600 -212.3494 -212.3494 -0.0037327594 -0.007164379 -0.0035597863 -0.00047411292 -212.3494 0 878700 -212.3494 -212.3494 -1.3929595e-05 -1.7585556e-06 -2.8650858e-05 -1.137937e-05 -212.3494 0 878800 -212.3494 -212.3494 5.6528043e-09 2.5063486e-08 1.4789588e-08 -2.2894661e-08 -212.3494 0 878900 -212.3494 -212.3494 2.6959856e-08 -3.5115098e-08 1.4382909e-08 1.0161176e-07 -212.3494 0 878923 -212.3494 -212.3494 1.0609445e-08 6.9249928e-09 1.0727084e-08 1.417626e-08 -212.3494 0 Loop time of 28.4481 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.349385221 -212.349396271 -212.349396271 Force two-norm initial, final = 0.0428007 6.89003e-11 Force max component initial, final = 0.0277817 4.4409e-11 Final line search alpha, max atom move = 1 4.4409e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.834 | 26.834 | 26.834 | 0.0 | 94.32 Neigh | 0.068321 | 0.068321 | 0.068321 | 0.0 | 0.24 Comm | 0.43428 | 0.43428 | 0.43428 | 0.0 | 1.53 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.01 Other | | 1.109 | | | 3.90 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: 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 = 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 : 878923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878923 -212.36069 -212.36069 -6.9316551 24.001761 -18.610937 -26.185789 -212.36069 0 879000 -212.36076 -212.36076 -0.15820801 -0.50110514 -0.094317088 0.1207982 -212.36076 0 879100 -212.36076 -212.36076 -0.038961911 -0.16307109 0.039842299 0.0063430579 -212.36076 0 879200 -212.36076 -212.36076 -0.065524145 -0.054780003 -0.11624486 -0.02554757 -212.36076 0 879300 -212.36076 -212.36076 -3.1455697e-05 -0.00050582811 -0.00034274779 0.00075420881 -212.36076 0 879400 -212.36076 -212.36076 -3.2154584e-06 4.8710155e-06 -4.5885169e-06 -9.9288737e-06 -212.36076 0 879500 -212.36076 -212.36076 -7.5396708e-06 -3.1078358e-06 -1.3303552e-05 -6.2076242e-06 -212.36076 0 879600 -212.36076 -212.36076 1.2263196e-09 7.2160627e-09 -1.1836557e-08 8.2994534e-09 -212.36076 0 879624 -212.36076 -212.36076 4.488884e-09 5.2555416e-09 2.0856764e-09 6.1254341e-09 -212.36076 0 Loop time of 21.4668 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.360693024 -212.360759495 -212.360759495 Force two-norm initial, final = 0.126877 3.91451e-11 Force max component initial, final = 0.0820285 1.91888e-11 Final line search alpha, max atom move = 1 1.91888e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.891 | 19.891 | 19.891 | 0.0 | 92.66 Neigh | 0.23858 | 0.23858 | 0.23858 | 0.0 | 1.11 Comm | 0.30807 | 0.30807 | 0.30807 | 0.0 | 1.44 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 1.028 | | | 4.79 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: 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 = 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 : 879624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879624 -212.37899 -212.37899 -8.7634007 46.714059 -31.048786 -41.955475 -212.37899 0 879700 -212.37916 -212.37916 0.23189456 0.9691972 -1.3990842 1.1255707 -212.37916 0 879800 -212.37916 -212.37916 -0.24797733 -0.29107149 -0.75439682 0.3015363 -212.37916 0 879900 -212.37916 -212.37916 -0.065495378 0.052620503 -0.17946852 -0.069638113 -212.37916 0 880000 -212.37916 -212.37916 -0.00017710095 -0.0073848772 0.0056763598 0.0011772146 -212.37916 0 880014 -212.37916 -212.37916 -0.0079848164 -0.0051592916 -0.018470704 -0.00032445369 -212.37916 0 Loop time of 12.0103 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 = -212.378991249 -212.379164076 -212.379164076 Force two-norm initial, final = 0.221225 6.09107e-05 Force max component initial, final = 0.146328 5.78618e-05 Final line search alpha, max atom move = 1 5.78618e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 91.33 Neigh | 0.39599 | 0.39599 | 0.39599 | 0.0 | 3.30 Comm | 0.15043 | 0.15043 | 0.15043 | 0.0 | 1.25 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.18 Other | | 0.4731 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 880014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880014 -212.40261 -212.40261 -10.974704 63.716246 -42.723469 -53.91689 -212.40261 0 880100 -212.4029 -212.4029 -0.34529607 -0.33275643 -0.29028797 -0.41284382 -212.4029 0 880200 -212.4029 -212.4029 0.12772167 0.099496316 0.12456568 0.15910299 -212.4029 0 880300 -212.4029 -212.4029 0.081805349 0.070330212 0.060538075 0.11454776 -212.4029 0 880400 -212.4029 -212.4029 2.0082682e-05 -4.1906997e-05 0.00040662192 -0.00030446688 -212.4029 0 880500 -212.4029 -212.4029 -2.300675e-05 -3.5214082e-05 -1.0238612e-05 -2.3567556e-05 -212.4029 0 880519 -212.4029 -212.4029 -4.3803695e-07 -4.4472123e-06 -2.6511386e-07 3.3982153e-06 -212.4029 0 Loop time of 15.6505 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402607278 -212.40290072 -212.40290072 Force two-norm initial, final = 0.29594 1.75813e-08 Force max component initial, final = 0.199575 1.39252e-08 Final line search alpha, max atom move = 1 1.39252e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.454 | 14.454 | 14.454 | 0.0 | 92.36 Neigh | 0.30292 | 0.30292 | 0.30292 | 0.0 | 1.94 Comm | 0.2785 | 0.2785 | 0.2785 | 0.0 | 1.78 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.01 Other | | 0.6137 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 880519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880519 -212.42921 -212.42921 -12.533337 76.846164 -53.466 -60.980173 -212.42921 0 880600 -212.42958 -212.42958 -1.4403386 -0.75668438 -3.1233282 -0.44100332 -212.42958 0 880700 -212.42959 -212.42959 0.38520702 0.75861132 0.23869911 0.15831062 -212.42959 0 880800 -212.4296 -212.4296 0.015124127 0.00026395399 0.059416707 -0.014308281 -212.4296 0 880900 -212.4296 -212.4296 0.0010173289 0.010825048 0.0024546708 -0.010227732 -212.4296 0 881000 -212.4296 -212.4296 -1.0233254e-05 0.00018342261 -0.00022749224 1.336987e-05 -212.4296 0 881100 -212.4296 -212.4296 -1.5909916e-06 -1.4319392e-06 -2.1027949e-06 -1.2382406e-06 -212.4296 0 881200 -212.4296 -212.4296 2.2386704e-09 1.8571579e-09 2.9722888e-10 4.5616244e-09 -212.4296 0 881247 -212.4296 -212.4296 5.6538325e-10 -5.7487308e-09 4.7560006e-09 2.6888799e-09 -212.4296 0 Loop time of 23.0297 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.429206316 -212.429595411 -212.429595411 Force two-norm initial, final = 0.352307 2.74477e-11 Force max component initial, final = 0.240684 1.79979e-11 Final line search alpha, max atom move = 1 1.79979e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 91.51 Neigh | 0.67284 | 0.67284 | 0.67284 | 0.0 | 2.92 Comm | 0.4173 | 0.4173 | 0.4173 | 0.0 | 1.81 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 0.8632 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 114 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881247 -212.45577 -212.45577 -10.490204 87.624972 -62.057492 -57.038093 -212.45577 0 881300 -212.45615 -212.45615 1.4328654 4.525776 -1.2671527 1.0399728 -212.45615 0 881400 -212.45617 -212.45617 -0.36051584 -0.12936526 -1.0900844 0.1379021 -212.45617 0 881500 -212.45617 -212.45617 -0.20254096 -0.38109961 -0.26852885 0.04200558 -212.45617 0 881600 -212.45617 -212.45617 0.049502424 0.29497374 -0.41334497 0.2668785 -212.45617 0 881700 -212.45617 -212.45617 0.0020791159 0.006324439 -0.0015229253 0.001435834 -212.45617 0 881800 -212.45617 -212.45617 0.00027853554 4.7131672e-05 0.00017156055 0.00061691439 -212.45617 0 881857 -212.45617 -212.45617 -0.00021116582 -0.00046186965 -0.00061506556 0.00044343774 -212.45617 0 Loop time of 18.8447 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.455774041 -212.45616692 -212.45616692 Force two-norm initial, final = 0.382913 2.79228e-06 Force max component initial, final = 0.274421 1.92664e-06 Final line search alpha, max atom move = 1 1.92664e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 92.19 Neigh | 0.35502 | 0.35502 | 0.35502 | 0.0 | 1.88 Comm | 0.31481 | 0.31481 | 0.31481 | 0.0 | 1.67 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.01 Other | | 0.8001 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881857 -212.47852 -212.47852 -9.5522106 91.563814 -69.507262 -50.713184 -212.47852 0 881900 -212.47884 -212.47884 -2.3520113 -3.2888007 -0.066580168 -3.7006531 -212.47884 0 882000 -212.47886 -212.47886 0.24148827 0.31036585 0.21259961 0.20149935 -212.47886 0 882100 -212.47886 -212.47886 0.013868844 0.0045885686 0.033967272 0.0030506924 -212.47886 0 882200 -212.47886 -212.47886 0.00059043519 0.0004450375 -0.0011538491 0.0024801172 -212.47886 0 882300 -212.47886 -212.47886 0.003591574 0.0042780151 0.0019741257 0.0045225813 -212.47886 0 882400 -212.47886 -212.47886 -1.6829699e-07 0.00014331507 -7.9260571e-06 -0.0001358939 -212.47886 0 882458 -212.47886 -212.47886 -2.3925587e-07 -3.4390842e-05 9.9597044e-06 2.371337e-05 -212.47886 0 Loop time of 18.4979 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 = -212.478522496 -212.478856576 -212.478856576 Force two-norm initial, final = 0.395003 1.36808e-07 Force max component initial, final = 0.286738 1.07647e-07 Final line search alpha, max atom move = 1 1.07647e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.204 | 17.204 | 17.204 | 0.0 | 93.00 Neigh | 0.35579 | 0.35579 | 0.35579 | 0.0 | 1.92 Comm | 0.38294 | 0.38294 | 0.38294 | 0.0 | 2.07 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.01 Other | | 0.5537 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 35 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 : 882458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882458 -212.49341 -212.49341 -5.7566168 89.923872 -74.153535 -33.040187 -212.49341 0 882500 -212.4936 -212.4936 -0.16017674 -0.20654451 -0.58643626 0.31245056 -212.4936 0 882600 -212.49361 -212.49361 0.021085562 -0.16740207 0.29582119 -0.065162435 -212.49361 0 882700 -212.49361 -212.49361 0.13612854 0.054636023 -0.035509898 0.38925948 -212.49361 0 882800 -212.49361 -212.49361 0.031223589 0.098718112 0.074452702 -0.079500048 -212.49361 0 882900 -212.49361 -212.49361 -2.5734596e-06 -0.00026866222 0.0011113083 -0.00085036642 -212.49361 0 883000 -212.49361 -212.49361 -3.2637773e-05 -3.8248315e-05 -2.4443037e-05 -3.5221966e-05 -212.49361 0 883100 -212.49361 -212.49361 -9.9447802e-06 -1.262933e-05 -1.5761398e-05 -1.4436124e-06 -212.49361 0 883200 -212.49361 -212.49361 8.3282585e-08 5.2784672e-08 9.6785073e-08 1.0027801e-07 -212.49361 0 883300 -212.49361 -212.49361 5.9079187e-08 5.5809428e-08 7.96672e-08 4.1760932e-08 -212.49361 0 883400 -212.49361 -212.49361 2.2667115e-09 1.5521354e-08 -4.0834471e-09 -4.6377724e-09 -212.49361 0 883476 -212.49361 -212.49361 1.9575138e-09 -2.8972545e-08 2.3013613e-08 1.1831474e-08 -212.49361 0 Loop time of 30.8389 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.493408939 -212.493611112 -212.493611112 Force two-norm initial, final = 0.380057 1.25962e-10 Force max component initial, final = 0.281584 9.06835e-11 Final line search alpha, max atom move = 1 9.06835e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.464 | 28.464 | 28.464 | 0.0 | 92.30 Neigh | 0.2432 | 0.2432 | 0.2432 | 0.0 | 0.79 Comm | 0.52297 | 0.52297 | 0.52297 | 0.0 | 1.70 Output | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.07 Modify | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 0.01 Other | | 1.586 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883476 -212.49647 -212.49647 -1.1528844 80.23729 -76.959637 -6.7363055 -212.49647 0 883500 -212.49657 -212.49657 -0.13647954 -0.083634455 -0.052791497 -0.27301268 -212.49657 0 883600 -212.49657 -212.49657 -0.20971787 -0.36234299 0.36299316 -0.62980378 -212.49657 0 883700 -212.49657 -212.49657 -0.15067442 -0.13537048 -0.1321524 -0.18450037 -212.49657 0 883800 -212.49657 -212.49657 0.030034187 0.031967043 -0.061231101 0.11936662 -212.49657 0 883900 -212.49657 -212.49657 -0.018063965 0.096294977 -0.081130627 -0.069356246 -212.49657 0 884000 -212.49657 -212.49657 -0.0032531026 -0.0034033999 0.013180914 -0.019536822 -212.49657 0 884100 -212.49657 -212.49657 -0.00027564392 0.0022754123 -0.0012217534 -0.0018805906 -212.49657 0 884200 -212.49657 -212.49657 -1.5717171e-05 -1.8919711e-05 -1.2536705e-05 -1.5695096e-05 -212.49657 0 884300 -212.49657 -212.49657 3.5782839e-08 1.1630682e-08 4.5685695e-08 5.003214e-08 -212.49657 0 884400 -212.49657 -212.49657 -6.8136819e-10 3.1674912e-09 -3.2635936e-12 -5.2083322e-09 -212.49657 0 884500 -212.49657 -212.49657 4.0059436e-10 2.0977451e-09 -1.0508838e-09 1.5492177e-10 -212.49657 0 884576 -212.49657 -212.49657 1.2893625e-09 2.007914e-09 -2.2462406e-09 4.1064142e-09 -212.49657 0 Loop time of 33.4618 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.49647077 -212.496572243 -212.496572243 Force two-norm initial, final = 0.348853 1.59853e-11 Force max component initial, final = 0.251243 1.28584e-11 Final line search alpha, max atom move = 1 1.28584e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.329 | 31.329 | 31.329 | 0.0 | 93.63 Neigh | 0.065663 | 0.065663 | 0.065663 | 0.0 | 0.20 Comm | 0.50745 | 0.50745 | 0.50745 | 0.0 | 1.52 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.04319 | 0.04319 | 0.04319 | 0.0 | 0.13 Other | | 1.516 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 884576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884576 -212.48442 -212.48442 7.1753789 66.753533 -75.656763 30.429367 -212.48442 0 884600 -212.48456 -212.48456 -0.2858299 -0.19832689 -0.47519584 -0.18396699 -212.48456 0 884700 -212.48457 -212.48457 -0.012316906 -0.32129976 0.14782083 0.13652821 -212.48457 0 884800 -212.48457 -212.48457 -0.012987957 -0.026682038 0.0022801295 -0.014561962 -212.48457 0 884900 -212.48457 -212.48457 -0.0046567129 -0.0058753311 -0.012230593 0.004135785 -212.48457 0 885000 -212.48457 -212.48457 -0.00053752019 -0.00034546255 -0.00059858154 -0.00066851649 -212.48457 0 885041 -212.48457 -212.48457 1.5707027e-08 1.4391584e-07 -2.1007318e-07 1.1327843e-07 -212.48457 0 Loop time of 14.3213 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 = -212.484416531 -212.484570432 -212.484570432 Force two-norm initial, final = 0.3306 2.14515e-09 Force max component initial, final = 0.236898 6.58036e-10 Final line search alpha, max atom move = 1 6.58036e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.029 | 13.029 | 13.029 | 0.0 | 90.98 Neigh | 0.36735 | 0.36735 | 0.36735 | 0.0 | 2.57 Comm | 0.24959 | 0.24959 | 0.24959 | 0.0 | 1.74 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.15 Other | | 0.6534 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885041 -212.45544 -212.45544 10.434225 42.259284 -72.687704 61.731095 -212.45544 0 885100 -212.45586 -212.45586 -0.49690998 6.5169951 -5.1020387 -2.9056864 -212.45586 0 885200 -212.45587 -212.45587 -0.56162027 -0.25162043 -0.4604224 -0.97281796 -212.45587 0 885300 -212.45587 -212.45587 0.19686376 -0.31767096 0.0014156107 0.90684664 -212.45587 0 885400 -212.45587 -212.45587 1.33247 1.899572 1.7796654 0.31817273 -212.45587 0 885500 -212.45587 -212.45587 0.0058191857 -0.0001419171 0.0019057503 0.015693724 -212.45587 0 885600 -212.45587 -212.45587 0.011186937 0.012485781 0.0087331648 0.012341866 -212.45587 0 885700 -212.45587 -212.45587 0.0001549034 -5.4942007e-05 0.00072264264 -0.00020299042 -212.45587 0 885800 -212.45587 -212.45587 3.0106871e-05 2.8089218e-05 3.2049462e-05 3.0181934e-05 -212.45587 0 885900 -212.45587 -212.45587 1.4861422e-05 1.6416037e-05 1.9191409e-05 8.9768206e-06 -212.45587 0 886000 -212.45587 -212.45587 -3.3142581e-06 -1.8044992e-05 1.5511023e-05 -7.4088055e-06 -212.45587 0 886100 -212.45587 -212.45587 8.9185871e-08 -9.0144927e-07 -2.2020916e-06 3.3710985e-06 -212.45587 0 886200 -212.45587 -212.45587 -1.6854626e-08 -1.6998269e-08 -2.1885989e-08 -1.1679619e-08 -212.45587 0 886288 -212.45587 -212.45587 -1.2932724e-11 -6.61328e-10 -4.6469367e-10 1.0872235e-09 -212.45587 0 Loop time of 38.3727 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.455437163 -212.455868459 -212.455868459 Force two-norm initial, final = 0.329793 8.05804e-12 Force max component initial, final = 0.227611 3.40408e-12 Final line search alpha, max atom move = 1 3.40408e-12 Iterations, force evaluations = 1247 2493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.644 | 35.644 | 35.644 | 0.0 | 92.89 Neigh | 0.4253 | 0.4253 | 0.4253 | 0.0 | 1.11 Comm | 0.73486 | 0.73486 | 0.73486 | 0.0 | 1.92 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.06 Other | | 1.545 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886288 -212.4094 -212.4094 21.307511 21.863031 -65.953965 108.01347 -212.4094 0 886300 -212.41019 -212.41019 -6.6078323 8.2892962 -21.246048 -6.8667451 -212.41019 0 886400 -212.41044 -212.41044 -0.81522445 -1.2159365 -1.6194796 0.38974274 -212.41044 0 886500 -212.41045 -212.41045 -0.47459973 2.0022139 -1.1904883 -2.2355248 -212.41045 0 886600 -212.41045 -212.41045 -0.1202717 -0.17417179 -0.24568238 0.059039087 -212.41045 0 886700 -212.41045 -212.41045 0.0051937812 0.0081740258 0.00099245672 0.006414861 -212.41045 0 886800 -212.41045 -212.41045 0.00015726209 6.1949817e-05 0.000559654 -0.00014981754 -212.41045 0 886900 -212.41045 -212.41045 4.8842511e-06 6.948066e-06 -1.4363935e-05 2.2068622e-05 -212.41045 0 887000 -212.41045 -212.41045 -1.0696662e-09 -1.7273114e-09 1.9045722e-09 -3.3862594e-09 -212.41045 0 887100 -212.41045 -212.41045 -2.9263582e-08 -2.5056976e-08 -3.2663624e-08 -3.0070148e-08 -212.41045 0 887200 -212.41045 -212.41045 2.0737696e-10 3.7177293e-09 -2.1456778e-09 -9.4992069e-10 -212.41045 0 887263 -212.41045 -212.41045 -4.5632848e-10 -9.2414022e-10 -7.1016644e-10 2.6532121e-10 -212.41045 0 Loop time of 30.2198 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 = -212.409402254 -212.410448685 -212.410448685 Force two-norm initial, final = 0.408767 5.5928e-12 Force max component initial, final = 0.33825 2.89418e-12 Final line search alpha, max atom move = 1 2.89418e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.681 | 27.681 | 27.681 | 0.0 | 91.60 Neigh | 0.57083 | 0.57083 | 0.57083 | 0.0 | 1.89 Comm | 0.57007 | 0.57007 | 0.57007 | 0.0 | 1.89 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.02249 | 0.02249 | 0.02249 | 0.0 | 0.07 Other | | 1.375 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887263 -212.3483 -212.3483 26.51758 -3.8991278 -58.368329 141.8202 -212.3483 0 887300 -212.34997 -212.34997 -1.7671439 -1.9070359 -5.2679562 1.8735605 -212.34997 0 887400 -212.35011 -212.35011 -0.36233068 -5.3065463 0.38770744 3.8318468 -212.35011 0 887500 -212.35012 -212.35012 -0.41793487 -0.099096227 -0.75761256 -0.39709583 -212.35012 0 887600 -212.35012 -212.35012 0.12344505 0.2156343 0.047565315 0.10713554 -212.35012 0 887700 -212.35012 -212.35012 0.036186877 0.092992863 0.071733267 -0.056165499 -212.35012 0 887777 -212.35012 -212.35012 0.0074978075 0.013778777 0.0080688617 0.00064578415 -212.35012 0 Loop time of 16.4421 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.348296946 -212.35011676 -212.35011676 Force two-norm initial, final = 0.490271 5.24846e-05 Force max component initial, final = 0.444175 4.31645e-05 Final line search alpha, max atom move = 1 4.31645e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.537 | 14.537 | 14.537 | 0.0 | 88.41 Neigh | 0.79149 | 0.79149 | 0.79149 | 0.0 | 4.81 Comm | 0.32998 | 0.32998 | 0.32998 | 0.0 | 2.01 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.13 Other | | 0.7617 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 887777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887777 -212.27561 -212.27561 30.392845 -27.741097 -47.812155 166.73179 -212.27561 0 887800 -212.27785 -212.27785 7.6876462 22.591868 -1.4614329 1.9325038 -212.27785 0 887900 -212.27812 -212.27812 0.39841854 -0.19680434 1.5280067 -0.13594674 -212.27812 0 888000 -212.27813 -212.27813 0.55126182 -0.36730875 1.4994143 0.52167989 -212.27813 0 888100 -212.27813 -212.27813 1.1602019 0.80687157 0.78239952 1.8913345 -212.27813 0 888200 -212.27813 -212.27813 -0.038059106 0.19875283 -0.44997359 0.13704345 -212.27813 0 888300 -212.27813 -212.27813 -0.0008795879 -0.007188151 0.0024965351 0.0020528522 -212.27813 0 888400 -212.27813 -212.27813 -0.020257519 -0.021796638 -0.022175267 -0.016800652 -212.27813 0 888462 -212.27813 -212.27813 -0.0020387841 -0.0065748615 -0.0090495758 0.009508085 -212.27813 0 Loop time of 21.3966 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 = -212.27561097 -212.278130771 -212.278130771 Force two-norm initial, final = 0.562625 4.79067e-05 Force max component initial, final = 0.522291 2.97769e-05 Final line search alpha, max atom move = 1 2.97769e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 91.23 Neigh | 0.70601 | 0.70601 | 0.70601 | 0.0 | 3.30 Comm | 0.2467 | 0.2467 | 0.2467 | 0.0 | 1.15 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.017871 | 0.017871 | 0.017871 | 0.0 | 0.08 Other | | 0.9063 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 888462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888462 -212.19556 -212.19556 34.827249 -46.418422 -41.436034 192.3362 -212.19556 0 888500 -212.19842 -212.19842 -1.7634717 -1.2846435 -3.9715673 -0.034204225 -212.19842 0 888600 -212.19863 -212.19863 0.53554557 0.79857606 -2.6628068 3.4708675 -212.19863 0 888700 -212.19864 -212.19864 0.25895554 0.28379543 0.26498392 0.22808727 -212.19864 0 888800 -212.19865 -212.19865 0.067618079 -0.044475707 0.12552189 0.12180805 -212.19865 0 888900 -212.19865 -212.19865 -0.05468388 -0.10569541 -0.00070744517 -0.05764879 -212.19865 0 889000 -212.19865 -212.19865 -0.0099761291 -0.0044401062 -0.026267098 0.00077881696 -212.19865 0 889100 -212.19865 -212.19865 -0.0020012017 -0.0016321405 -0.0036259443 -0.00074552041 -212.19865 0 889200 -212.19865 -212.19865 1.290578e-06 8.3723002e-06 -6.9295627e-06 2.4289965e-06 -212.19865 0 889300 -212.19865 -212.19865 -6.584476e-08 -1.4541543e-07 1.6432241e-09 -5.3762069e-08 -212.19865 0 889366 -212.19865 -212.19865 5.7495879e-09 -7.8476521e-09 1.2273159e-08 1.2823257e-08 -212.19865 0 Loop time of 28.6263 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.195560152 -212.198645609 -212.198645609 Force two-norm initial, final = 0.646774 6.13867e-11 Force max component initial, final = 0.602632 4.01674e-11 Final line search alpha, max atom move = 1 4.01674e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.84 | 25.84 | 25.84 | 0.0 | 90.27 Neigh | 1.1233 | 1.1233 | 1.1233 | 0.0 | 3.92 Comm | 0.45658 | 0.45658 | 0.45658 | 0.0 | 1.59 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0019815 | 0.0019815 | 0.0019815 | 0.0 | 0.01 Other | | 1.204 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 889366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889366 -212.11245 -212.11245 36.331957 -60.544497 -33.725432 203.2658 -212.11245 0 889400 -212.11555 -212.11555 -0.45900163 -0.46358279 1.0677212 -1.9811433 -212.11555 0 889500 -212.11578 -212.11578 -0.53457595 -0.71282972 -1.0438761 0.15297795 -212.11578 0 889600 -212.11578 -212.11578 0.23236672 -0.15786661 0.2171034 0.63786336 -212.11578 0 889700 -212.11578 -212.11578 0.12387768 0.15980437 0.20111892 0.010709743 -212.11578 0 889800 -212.11578 -212.11578 -0.12412256 -0.073187585 -0.15296885 -0.14621123 -212.11578 0 889900 -212.11578 -212.11578 -0.049492195 -0.065131151 -0.077198319 -0.0061471145 -212.11578 0 890000 -212.11578 -212.11578 0.0020467613 0.00045090198 0.00092455622 0.0047648257 -212.11578 0 890100 -212.11578 -212.11578 -0.00033310579 -0.0020140415 0.0001605922 0.00085413189 -212.11578 0 890200 -212.11578 -212.11578 -5.0620315e-07 -3.9082532e-07 -1.144732e-06 1.6947892e-08 -212.11578 0 890237 -212.11578 -212.11578 9.1038085e-08 3.1706739e-07 1.1062187e-07 -1.54575e-07 -212.11578 0 Loop time of 27.7515 on 1 procs for 871 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 = -212.112453052 -212.115784907 -212.115784907 Force two-norm initial, final = 0.686934 4.01449e-09 Force max component initial, final = 0.637035 9.94203e-10 Final line search alpha, max atom move = 1 9.94203e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.133 | 25.133 | 25.133 | 0.0 | 90.56 Neigh | 0.93285 | 0.93285 | 0.93285 | 0.0 | 3.36 Comm | 0.46282 | 0.46282 | 0.46282 | 0.0 | 1.67 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.01 Other | | 1.221 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 890237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890237 -212.03021 -212.03021 36.431734 -70.030816 -26.035892 205.36191 -212.03021 0 890300 -212.0334 -212.0334 -0.53109103 -2.480672 1.1110992 -0.2237002 -212.0334 0 890400 -212.03348 -212.03348 0.24231405 0.09249436 0.22755641 0.40689138 -212.03348 0 890500 -212.03348 -212.03348 -0.071847692 0.1624017 -0.43468922 0.056744444 -212.03348 0 890600 -212.03348 -212.03348 0.020048395 -0.0046951361 -0.030055894 0.094896214 -212.03348 0 890700 -212.03348 -212.03348 -0.00059806125 0.013800052 0.011965669 -0.027559904 -212.03348 0 890800 -212.03348 -212.03348 -0.0045325703 -0.0013830805 -0.019663358 0.0074487279 -212.03348 0 890900 -212.03348 -212.03348 0.008094661 0.014227703 0.005398233 0.0046580466 -212.03348 0 891000 -212.03348 -212.03348 0.0071200732 0.029746383 -0.00029877563 -0.0080873881 -212.03348 0 891100 -212.03348 -212.03348 -0.0015954124 -0.001659241 0.0020823368 -0.0052093331 -212.03348 0 891200 -212.03348 -212.03348 -1.2070742e-05 -0.00011381549 -5.2278822e-05 0.00012988208 -212.03348 0 891300 -212.03348 -212.03348 -1.2595554e-05 -1.313634e-05 -1.2176215e-05 -1.2474107e-05 -212.03348 0 891400 -212.03348 -212.03348 1.5417181e-08 2.6638289e-08 5.9122419e-09 1.3701013e-08 -212.03348 0 891500 -212.03348 -212.03348 3.601862e-10 1.0573848e-09 -1.3883592e-09 1.411533e-09 -212.03348 0 891505 -212.03348 -212.03348 -4.3465219e-10 -9.4670427e-10 -2.3489215e-10 -1.2236014e-10 -212.03348 0 Loop time of 39.5546 on 1 procs for 1268 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 = -212.030205532 -212.033480392 -212.033480392 Force two-norm initial, final = 0.698663 4.4394e-12 Force max component initial, final = 0.643775 2.96937e-12 Final line search alpha, max atom move = 1 2.96937e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.552 | 36.552 | 36.552 | 0.0 | 92.41 Neigh | 0.8074 | 0.8074 | 0.8074 | 0.0 | 2.04 Comm | 0.57267 | 0.57267 | 0.57267 | 0.0 | 1.45 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.11 Other | | 1.579 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 891505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891505 -212.02336 -212.02336 3.3004819 -1.4437146 -11.883465 23.228625 -212.02336 0 891600 -212.0234 -212.0234 -0.036647035 -0.049459253 -0.053588136 -0.0068937146 -212.0234 0 891700 -212.0234 -212.0234 -0.10568462 0.051663264 -0.20925616 -0.15946097 -212.0234 0 891800 -212.0234 -212.0234 0.013078401 0.0030568657 0.0080205107 0.028157828 -212.0234 0 891900 -212.0234 -212.0234 0.02153577 0.034193706 0.021678982 0.0087346219 -212.0234 0 892000 -212.0234 -212.0234 0.0045856748 0.00070949085 -0.0014898935 0.014537427 -212.0234 0 892100 -212.0234 -212.0234 0.0055408825 -0.0015984673 0.00027869732 0.017942417 -212.0234 0 892200 -212.0234 -212.0234 0.0053965186 0.0014050181 -0.0005838542 0.015368392 -212.0234 0 892300 -212.0234 -212.0234 0.0060141093 0.011987815 0.012434368 -0.0063798557 -212.0234 0 892400 -212.0234 -212.0234 0.0012974818 0.0013739004 0.0011324329 0.0013861122 -212.0234 0 892500 -212.0234 -212.0234 -2.2098728e-07 -2.046508e-07 -2.3839178e-07 -2.1991925e-07 -212.0234 0 892600 -212.0234 -212.0234 8.097998e-09 3.369481e-08 1.5183679e-09 -1.0919184e-08 -212.0234 0 892613 -212.0234 -212.0234 -2.056449e-09 1.495366e-08 -1.3937172e-09 -1.972929e-08 -212.0234 0 Loop time of 33.7152 on 1 procs for 1108 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.023356226 -212.023402674 -212.023402674 Force two-norm initial, final = 0.0835558 8.31118e-11 Force max component initial, final = 0.0728377 6.1863e-11 Final line search alpha, max atom move = 1 6.1863e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.47 | 31.47 | 31.47 | 0.0 | 93.34 Neigh | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.47 Comm | 0.59309 | 0.59309 | 0.59309 | 0.0 | 1.76 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0024505 | 0.0024505 | 0.0024505 | 0.0 | 0.01 Other | | 1.491 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 892613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892613 -211.941 -211.941 34.68083 -75.517593 -21.725162 201.28524 -211.941 0 892700 -211.94396 -211.94396 -2.0864889 -4.8493279 -3.843208 2.4330692 -211.94396 0 892800 -211.94404 -211.94404 -0.26999381 -0.092779233 -0.0019709403 -0.71523124 -211.94404 0 892900 -211.94404 -211.94404 0.069025967 -0.85839736 1.0090911 0.056384131 -211.94404 0 893000 -211.94404 -211.94404 0.077309688 0.024452886 0.044058241 0.16341794 -211.94404 0 893100 -211.94404 -211.94404 0.080406775 0.095420666 0.090099205 0.055700455 -211.94404 0 893200 -211.94404 -211.94404 0.030077143 0.10662433 -0.027320474 0.010927573 -211.94404 0 893300 -211.94404 -211.94404 0.027574727 0.012991209 0.030315196 0.039417775 -211.94404 0 893400 -211.94404 -211.94404 0.00034862009 0.0049047051 -0.0031936003 -0.00066524445 -211.94404 0 893500 -211.94404 -211.94404 4.0189109e-05 5.1398217e-05 3.3419419e-05 3.574969e-05 -211.94404 0 893581 -211.94404 -211.94404 -1.9063046e-07 -5.8053966e-07 -1.4893913e-06 1.4980396e-06 -211.94404 0 Loop time of 30.1569 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 = -211.940996325 -211.94404321 -211.94404321 Force two-norm initial, final = 0.69042 1.63146e-08 Force max component initial, final = 0.631184 4.69652e-09 Final line search alpha, max atom move = 1 4.69652e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.882 | 27.882 | 27.882 | 0.0 | 92.46 Neigh | 0.34852 | 0.34852 | 0.34852 | 0.0 | 1.16 Comm | 0.47996 | 0.47996 | 0.47996 | 0.0 | 1.59 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.002099 | 0.002099 | 0.002099 | 0.0 | 0.01 Other | | 1.444 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 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 : 893581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893581 -211.86921 -211.86921 30.852442 -74.754137 -17.01834 184.3298 -211.86921 0 893600 -211.87136 -211.87136 -4.7840899 -7.8058991 -2.0083481 -4.5380226 -211.87136 0 893700 -211.8717 -211.8717 0.6804688 -2.1806013 0.90686915 3.3151385 -211.8717 0 893800 -211.87171 -211.87171 -0.010244619 0.010693162 -0.0028125086 -0.038614511 -211.87171 0 893900 -211.87171 -211.87171 -0.018190389 -0.0015796808 -0.027127666 -0.025863819 -211.87171 0 894000 -211.87171 -211.87171 -0.0057218005 -0.006150876 -0.0064049157 -0.0046096097 -211.87171 0 894070 -211.87171 -211.87171 -0.00056143075 -0.0014010476 -0.0013750183 0.0010917736 -211.87171 0 Loop time of 15.7376 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.869210815 -211.871711299 -211.871711299 Force two-norm initial, final = 0.637739 1.00729e-05 Force max component initial, final = 0.578172 4.39672e-06 Final line search alpha, max atom move = 1 4.39672e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.27 | 14.27 | 14.27 | 0.0 | 90.67 Neigh | 0.59414 | 0.59414 | 0.59414 | 0.0 | 3.78 Comm | 0.19092 | 0.19092 | 0.19092 | 0.0 | 1.21 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.01 Other | | 0.6815 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 894070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894070 -211.80661 -211.80661 28.698148 -63.137922 -11.898889 161.13126 -211.80661 0 894100 -211.80841 -211.80841 -9.0239406 7.4604665 -28.121792 -6.4104963 -211.80841 0 894200 -211.80853 -211.80853 -0.81147557 -0.2835393 -1.2515133 -0.8993741 -211.80853 0 894300 -211.80853 -211.80853 -0.37888286 -0.57398983 -0.077211877 -0.48544686 -211.80853 0 894400 -211.80853 -211.80853 -0.067791997 -0.18996524 -0.071931304 0.05852055 -211.80853 0 894500 -211.80853 -211.80853 -0.00023606222 -0.013135071 0.012728061 -0.00030117679 -211.80853 0 894600 -211.80853 -211.80853 0.0024953354 0.0034809799 0.00012920724 0.0038758192 -211.80853 0 894604 -211.80853 -211.80853 -0.0004203379 0.00081149704 -0.0027972672 0.00072475645 -211.80853 0 Loop time of 16.7631 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 = -211.806612461 -211.80853239 -211.80853239 Force two-norm initial, final = 0.554379 9.52163e-06 Force max component initial, final = 0.505531 8.77763e-06 Final line search alpha, max atom move = 1 8.77763e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.366 | 15.366 | 15.366 | 0.0 | 91.67 Neigh | 0.45155 | 0.45155 | 0.45155 | 0.0 | 2.69 Comm | 0.22693 | 0.22693 | 0.22693 | 0.0 | 1.35 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.01 Other | | 0.7168 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 894604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894604 -211.75481 -211.75481 24.113791 -54.922581 -8.2065568 135.47051 -211.75481 0 894700 -211.75609 -211.75609 -0.2717318 -0.025918387 0.29173912 -1.0810161 -211.75609 0 894800 -211.75612 -211.75612 -0.060213388 -0.053440434 -0.11565725 -0.011542475 -211.75612 0 894900 -211.75612 -211.75612 -0.16810686 -0.015981548 0.043398996 -0.53173804 -211.75612 0 895000 -211.75612 -211.75612 -0.0061005552 -0.024459413 0.0030042187 0.0031535292 -211.75612 0 895100 -211.75612 -211.75612 -0.0051038334 -0.012758713 -0.026951509 0.024398722 -211.75612 0 895200 -211.75612 -211.75612 -0.00043511661 -0.0019210718 0.0014578916 -0.00084216963 -211.75612 0 895300 -211.75612 -211.75612 -6.1821835e-05 0.00044565125 -0.00026409539 -0.00036702137 -211.75612 0 895367 -211.75612 -211.75612 7.3977814e-08 -9.4708126e-08 3.3255255e-07 -1.5910984e-08 -211.75612 0 Loop time of 23.6916 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.754805205 -211.756118004 -211.756118004 Force two-norm initial, final = 0.467702 4.81233e-08 Force max component initial, final = 0.425124 1.06791e-08 Final line search alpha, max atom move = 0.5 5.33953e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.655 | 21.655 | 21.655 | 0.0 | 91.40 Neigh | 0.72756 | 0.72756 | 0.72756 | 0.0 | 3.07 Comm | 0.2815 | 0.2815 | 0.2815 | 0.0 | 1.19 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.09 Other | | 1.005 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 : 895367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895367 -211.71482 -211.71482 18.944959 -43.353416 -4.9837059 105.172 -211.71482 0 895400 -211.71556 -211.71556 0.27909856 -2.1345771 2.7714693 0.20040345 -211.71556 0 895500 -211.71562 -211.71562 0.025174568 0.11949345 2.1618456 -2.2058154 -211.71562 0 895600 -211.71562 -211.71562 0.024202991 -0.033797829 0.023373445 0.083033357 -211.71562 0 895700 -211.71562 -211.71562 0.011877265 0.018930445 0.0039202001 0.012781149 -211.71562 0 895800 -211.71562 -211.71562 1.1406456e-05 0.00073160281 0.0020924381 -0.0027898215 -211.71562 0 895866 -211.71562 -211.71562 9.5369979e-06 -4.3202794e-05 -3.9775488e-05 0.00011158928 -211.71562 0 Loop time of 15.776 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 = -211.714823235 -211.715619349 -211.715619349 Force two-norm initial, final = 0.363735 4.41187e-07 Force max component initial, final = 0.330109 3.50226e-07 Final line search alpha, max atom move = 1 3.50226e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.296 | 14.296 | 14.296 | 0.0 | 90.62 Neigh | 0.66303 | 0.66303 | 0.66303 | 0.0 | 4.20 Comm | 0.28619 | 0.28619 | 0.28619 | 0.0 | 1.81 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.5299 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 895866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895866 -211.6874 -211.6874 12.626365 -30.749741 -3.7929089 72.421745 -211.6874 0 895900 -211.68775 -211.68775 -1.8352448 0.55084437 -2.5889251 -3.4676536 -211.68775 0 896000 -211.68777 -211.68777 -0.21456479 -0.99518085 -0.29865803 0.65014451 -211.68777 0 896100 -211.68777 -211.68777 -0.41757304 -0.45123339 -0.7722504 -0.029235322 -211.68777 0 896200 -211.68777 -211.68777 0.36269287 0.60432895 0.41664366 0.067106009 -211.68777 0 896300 -211.68777 -211.68777 0.0011513672 -0.0014532383 -0.004379732 0.009287072 -211.68777 0 896400 -211.68777 -211.68777 0.005918748 0.0085371221 0.01355424 -0.0043351179 -211.68777 0 896464 -211.68777 -211.68777 -0.00015212282 -0.00069019998 9.2598559e-05 0.00014123295 -211.68777 0 Loop time of 18.7654 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 = -211.687398257 -211.68777239 -211.68777239 Force two-norm initial, final = 0.251623 4.21696e-06 Force max component initial, final = 0.227351 2.16714e-06 Final line search alpha, max atom move = 1 2.16714e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.009 | 17.009 | 17.009 | 0.0 | 90.64 Neigh | 0.63139 | 0.63139 | 0.63139 | 0.0 | 3.36 Comm | 0.24828 | 0.24828 | 0.24828 | 0.0 | 1.32 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.01 Other | | 0.8748 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 : 896464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896464 -211.67298 -211.67298 7.6050682 -16.005099 -2.4854372 41.305741 -211.67298 0 896500 -211.67309 -211.67309 0.58724312 0.96869291 -0.44541697 1.2384534 -211.67309 0 896600 -211.6731 -211.6731 -0.011965383 -0.22045781 0.033524004 0.15103765 -211.6731 0 896700 -211.6731 -211.6731 -0.058583425 -0.34226316 0.031615031 0.13489786 -211.6731 0 896800 -211.6731 -211.6731 -0.0515819 -0.23765112 -0.066927392 0.14983281 -211.6731 0 896900 -211.6731 -211.6731 -0.0014183765 -0.020363134 0.008451117 0.0076568879 -211.6731 0 897000 -211.6731 -211.6731 -4.2409737e-05 -9.8644621e-05 -4.4393948e-05 1.580936e-05 -211.6731 0 897100 -211.6731 -211.6731 8.6416237e-06 1.3269299e-05 2.3865935e-06 1.0268978e-05 -211.6731 0 897200 -211.6731 -211.6731 -1.1357452e-06 -1.2011525e-06 -1.4380686e-06 -7.6801467e-07 -211.6731 0 897300 -211.6731 -211.6731 -3.9786681e-09 -2.8841276e-09 -4.3892269e-09 -4.6626499e-09 -211.6731 0 897366 -211.6731 -211.6731 -1.0933855e-09 4.5025028e-09 2.6762834e-09 -1.0458943e-08 -211.6731 0 Loop time of 27.6164 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 = -211.672982887 -211.673096234 -211.673096234 Force two-norm initial, final = 0.141541 3.90088e-11 Force max component initial, final = 0.129683 3.28359e-11 Final line search alpha, max atom move = 1 3.28359e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.697 | 25.697 | 25.697 | 0.0 | 93.05 Neigh | 0.29695 | 0.29695 | 0.29695 | 0.0 | 1.08 Comm | 0.42807 | 0.42807 | 0.42807 | 0.0 | 1.55 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.08 Other | | 1.171 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 897366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897366 -211.67175 -211.67175 1.0172565 -3.4224893 2.9638446 3.5104141 -211.67175 0 897400 -211.67176 -211.67176 -0.83276799 -1.136213 -0.28098555 -1.0811054 -211.67176 0 897500 -211.67176 -211.67176 0.0079934944 -0.062894954 0.016538154 0.070337283 -211.67176 0 897600 -211.67176 -211.67176 -0.033739041 -0.071693627 -0.028217628 -0.0013058687 -211.67176 0 897700 -211.67176 -211.67176 -0.012159547 -0.012093847 -0.020044824 -0.00433997 -211.67176 0 897780 -211.67176 -211.67176 -0.00058170511 0.00019314044 -0.001120718 -0.00081753774 -211.67176 0 Loop time of 12.6136 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 = -211.671752834 -211.671760526 -211.671760526 Force two-norm initial, final = 0.0191327 8.12667e-06 Force max component initial, final = 0.011022 3.51879e-06 Final line search alpha, max atom move = 1 3.51879e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 94.11 Neigh | 0.031919 | 0.031919 | 0.031919 | 0.0 | 0.25 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 1.07 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.17 Other | | 0.554 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 897780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897780 -211.68374 -211.68374 -4.3773586 12.536001 5.3985974 -31.066675 -211.68374 0 897800 -211.6838 -211.6838 -0.70816509 -1.6432818 -1.5600337 1.0788203 -211.6838 0 897900 -211.68381 -211.68381 -0.4248161 -0.095245094 -0.0047273422 -1.1744759 -211.68381 0 898000 -211.68381 -211.68381 0.029615109 0.049186533 -0.10657246 0.14623126 -211.68381 0 898100 -211.68381 -211.68381 -0.014467723 0.11497764 0.020101283 -0.17848209 -211.68381 0 898200 -211.68381 -211.68381 0.078533142 0.061866918 0.13489399 0.038838514 -211.68381 0 898300 -211.68381 -211.68381 -0.0027906903 -0.0089777564 3.6436227e-05 0.00056924936 -211.68381 0 898400 -211.68381 -211.68381 -0.0036244691 -0.0070591546 -0.0055650398 0.0017507873 -211.68381 0 898500 -211.68381 -211.68381 0.0038863947 0.003102524 0.0052374245 0.0033192355 -211.68381 0 898518 -211.68381 -211.68381 -0.0017480322 -0.0051406154 -0.0013194825 0.0012160011 -211.68381 0 Loop time of 22.4908 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 = -211.683735007 -211.683811719 -211.683811719 Force two-norm initial, final = 0.108493 1.96721e-05 Force max component initial, final = 0.0975435 1.61394e-05 Final line search alpha, max atom move = 1 1.61394e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.08 | 21.08 | 21.08 | 0.0 | 93.73 Neigh | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.85 Comm | 0.31657 | 0.31657 | 0.31657 | 0.0 | 1.41 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.08 Other | | 0.8841 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 898518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898518 -211.70876 -211.70876 -9.6034231 27.113211 6.3859981 -62.309479 -211.70876 0 898600 -211.70906 -211.70906 -0.55162081 -1.021617 -1.8872971 1.2540516 -211.70906 0 898700 -211.70906 -211.70906 -0.12874726 -0.070943575 -0.16177534 -0.15352286 -211.70906 0 898800 -211.70906 -211.70906 0.31545896 0.60963139 0.26274548 0.074000002 -211.70906 0 898900 -211.70906 -211.70906 0.009844018 0.038356406 0.0050817818 -0.013906134 -211.70906 0 899000 -211.70906 -211.70906 8.3125981e-06 7.6790454e-05 6.1763853e-05 -0.00011361651 -211.70906 0 899100 -211.70906 -211.70906 2.4830347e-06 1.0050366e-05 -7.0273735e-06 4.4261121e-06 -211.70906 0 899200 -211.70906 -211.70906 -2.0121989e-10 6.3253247e-08 -7.3714211e-09 -5.6485485e-08 -211.70906 0 899287 -211.70906 -211.70906 6.6444777e-09 9.1074992e-09 5.638387e-09 5.1875468e-09 -211.70906 0 Loop time of 23.7002 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 = -211.708757635 -211.709058025 -211.709058025 Force two-norm initial, final = 0.218185 3.85028e-11 Force max component initial, final = 0.195631 2.85896e-11 Final line search alpha, max atom move = 1 2.85896e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.984 | 21.984 | 21.984 | 0.0 | 92.76 Neigh | 0.34983 | 0.34983 | 0.34983 | 0.0 | 1.48 Comm | 0.38193 | 0.38193 | 0.38193 | 0.0 | 1.61 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 0.01 Other | | 0.9823 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 899287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899287 -211.74634 -211.74634 -15.625895 40.086751 8.2752478 -95.239684 -211.74634 0 899300 -211.74688 -211.74688 -2.5395607 -3.0439173 -2.2957874 -2.2789773 -211.74688 0 899400 -211.74701 -211.74701 1.3520473 2.4251091 1.3956293 0.23540341 -211.74701 0 899500 -211.74701 -211.74701 -0.076623063 0.011196384 -0.051570416 -0.18949516 -211.74701 0 899600 -211.74701 -211.74701 -0.066712993 0.082215547 -0.011514098 -0.27084043 -211.74701 0 899700 -211.74701 -211.74701 0.00062092213 0.060516088 0.066835559 -0.12548888 -211.74701 0 899800 -211.74701 -211.74701 -0.038420678 -0.04078543 -0.045132994 -0.029343611 -211.74701 0 899900 -211.74701 -211.74701 0.00027529021 0.00011398669 0.00021256236 0.00049932157 -211.74701 0 900000 -211.74701 -211.74701 2.0923324e-06 2.9410934e-06 2.8425697e-06 4.9333414e-07 -211.74701 0 900064 -211.74701 -211.74701 -1.0364937e-08 -3.7836739e-08 1.4226984e-08 -7.4850548e-09 -211.74701 0 Loop time of 24.0645 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.746342654 -211.747013054 -211.747013054 Force two-norm initial, final = 0.33109 4.89241e-10 Force max component initial, final = 0.298992 1.29573e-10 Final line search alpha, max atom move = 0.5 6.47865e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.04 | 22.04 | 22.04 | 0.0 | 91.59 Neigh | 0.52526 | 0.52526 | 0.52526 | 0.0 | 2.18 Comm | 0.457 | 0.457 | 0.457 | 0.0 | 1.90 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 0.01 Other | | 1.04 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 : 900064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900064 -211.79584 -211.79584 -22.404272 50.45244 6.568847 -124.2341 -211.79584 0 900100 -211.79693 -211.79693 -0.21832339 1.3430876 2.4455888 -4.4436465 -211.79693 0 900200 -211.79701 -211.79701 0.004208218 -0.49171471 0.29282541 0.21151396 -211.79701 0 900300 -211.79701 -211.79701 -0.1804756 -0.32551185 -0.094355437 -0.1215595 -211.79701 0 900400 -211.79701 -211.79701 -0.27063583 -0.21034202 -0.29592872 -0.30563676 -211.79701 0 900500 -211.79701 -211.79701 -0.011221248 -0.0046566219 -0.010166479 -0.018840644 -211.79701 0 900600 -211.79701 -211.79701 -0.059552321 -0.082863424 -0.048254121 -0.047539419 -211.79701 0 900700 -211.79701 -211.79701 -0.00016298113 -0.00017807261 -0.0008316438 0.000520773 -211.79701 0 900787 -211.79701 -211.79701 3.6716332e-07 5.552859e-06 4.4506046e-06 -8.9019736e-06 -211.79701 0 Loop time of 22.3276 on 1 procs for 723 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 = -211.795840042 -211.797006739 -211.797006739 Force two-norm initial, final = 0.428916 2.4015e-07 Force max component initial, final = 0.389961 7.3061e-08 Final line search alpha, max atom move = 0.5 3.65305e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.616 | 20.616 | 20.616 | 0.0 | 92.33 Neigh | 0.31106 | 0.31106 | 0.31106 | 0.0 | 1.39 Comm | 0.24094 | 0.24094 | 0.24094 | 0.0 | 1.08 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.042299 | 0.042299 | 0.042299 | 0.0 | 0.19 Other | | 1.117 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 900787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900787 -211.85629 -211.85629 -25.892636 57.688507 10.653716 -146.02013 -211.85629 0 900800 -211.85765 -211.85765 -2.4842564 5.8078304 -8.1450616 -5.1155381 -211.85765 0 900900 -211.85797 -211.85797 -4.09933 -3.2168295 -2.9765694 -6.1045911 -211.85797 0 901000 -211.858 -211.858 1.1764076 1.2916989 0.87979193 1.3577319 -211.858 0 901100 -211.85801 -211.85801 -0.10190299 -0.85062306 0.99460259 -0.44968852 -211.85801 0 901200 -211.85801 -211.85801 0.0062355808 0.088092204 -0.10721522 0.037829759 -211.85801 0 901300 -211.85801 -211.85801 -0.039774303 -0.11915813 -0.064766729 0.064601952 -211.85801 0 901400 -211.85801 -211.85801 -0.020050299 0.021418902 -0.070041923 -0.011527877 -211.85801 0 901500 -211.85801 -211.85801 0.023643805 0.21506749 -0.040858433 -0.10327764 -211.85801 0 901578 -211.85801 -211.85801 -0.00023665846 0.0036776924 -0.0046009308 0.00021326295 -211.85801 0 Loop time of 26.8373 on 1 procs for 791 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 = -211.856289669 -211.858006669 -211.858006669 Force two-norm initial, final = 0.503205 1.91681e-05 Force max component initial, final = 0.458254 1.44367e-05 Final line search alpha, max atom move = 1 1.44367e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.774 | 23.774 | 23.774 | 0.0 | 88.58 Neigh | 1.2929 | 1.2929 | 1.2929 | 0.0 | 4.82 Comm | 0.55597 | 0.55597 | 0.55597 | 0.0 | 2.07 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.07 Other | | 1.196 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 168 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 : 901578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901578 -211.92625 -211.92625 -29.395824 65.005535 15.979223 -169.17223 -211.92625 0 901600 -211.92823 -211.92823 -17.075839 -24.298181 -46.8051 19.875764 -211.92823 0 901700 -211.92853 -211.92853 2.1429962 0.99049563 7.2935872 -1.8550943 -211.92853 0 901800 -211.92854 -211.92854 0.10768412 0.59518721 0.11005814 -0.38219298 -211.92854 0 901900 -211.92854 -211.92854 -0.016481168 -0.1431283 0.14477847 -0.051093682 -211.92854 0 902000 -211.92854 -211.92854 0.0055079446 0.02930657 -0.012392784 -0.00038995231 -211.92854 0 902100 -211.92854 -211.92854 2.0977491e-05 0.00010209308 -3.4538631e-05 -4.6219747e-06 -211.92854 0 902200 -211.92854 -211.92854 1.9386348e-07 9.2570179e-07 1.1618065e-06 -1.5059178e-06 -211.92854 0 902300 -211.92854 -211.92854 -1.6540891e-08 1.0212539e-07 1.0277847e-07 -2.5452653e-07 -211.92854 0 902400 -211.92854 -211.92854 -2.0479074e-09 5.7420932e-10 -1.6674772e-09 -5.0504543e-09 -211.92854 0 902405 -211.92854 -211.92854 6.097164e-09 7.4302939e-09 1.712008e-09 9.14919e-09 -211.92854 0 Loop time of 27.2802 on 1 procs for 827 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.926253226 -211.928543863 -211.928543863 Force two-norm initial, final = 0.581447 3.78681e-11 Force max component initial, final = 0.530789 2.87109e-11 Final line search alpha, max atom move = 1 2.87109e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.767 | 24.767 | 24.767 | 0.0 | 90.79 Neigh | 0.81721 | 0.81721 | 0.81721 | 0.0 | 3.00 Comm | 0.52298 | 0.52298 | 0.52298 | 0.0 | 1.92 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.022338 | 0.022338 | 0.022338 | 0.0 | 0.08 Other | | 1.15 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 902405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902405 -212.00377 -212.00377 -30.708776 68.76276 21.188951 -182.07804 -212.00377 0 902500 -212.00647 -212.00647 1.3946328 2.3149377 4.1387798 -2.2698192 -212.00647 0 902600 -212.00656 -212.00656 -1.0216832 -0.33783917 -0.88644008 -1.8407704 -212.00656 0 902700 -212.00656 -212.00656 -0.026159563 -0.040056891 0.060947687 -0.099369484 -212.00656 0 902800 -212.00656 -212.00656 -0.068950063 -0.053018519 -0.033176478 -0.12065519 -212.00656 0 902900 -212.00656 -212.00656 0.025152845 0.043524515 0.033325833 -0.0013918137 -212.00656 0 903000 -212.00656 -212.00656 -0.010558883 -0.041523343 -0.021730333 0.031577026 -212.00656 0 903100 -212.00656 -212.00656 -0.00061838649 -0.00069312587 -0.00056908775 -0.00059294585 -212.00656 0 903200 -212.00656 -212.00656 1.6871281e-06 1.2617797e-06 3.212858e-06 5.8674676e-07 -212.00656 0 903300 -212.00656 -212.00656 3.6013063e-07 5.3074917e-07 -3.2907632e-07 8.7871905e-07 -212.00656 0 903400 -212.00656 -212.00656 -3.172046e-07 -5.6894089e-07 -9.8386997e-07 6.0119707e-07 -212.00656 0 903500 -212.00656 -212.00656 -3.2872224e-09 -1.4843435e-07 -6.2982069e-08 2.0155475e-07 -212.00656 0 903600 -212.00656 -212.00656 2.6186341e-10 -2.758335e-09 1.7687087e-09 1.7752165e-09 -212.00656 0 903700 -212.00656 -212.00656 -8.8701018e-10 8.1404654e-10 -1.6159187e-09 -1.8591584e-09 -212.00656 0 903735 -212.00656 -212.00656 -7.960475e-10 -9.5990335e-10 2.2440776e-10 -1.6526469e-09 -212.00656 0 Loop time of 43.7746 on 1 procs for 1330 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.003773693 -212.006560103 -212.006560103 Force two-norm initial, final = 0.625972 6.59682e-12 Force max component initial, final = 0.571134 5.18498e-12 Final line search alpha, max atom move = 1 5.18498e-12 Iterations, force evaluations = 1330 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.93 | 39.93 | 39.93 | 0.0 | 91.22 Neigh | 1.0609 | 1.0609 | 1.0609 | 0.0 | 2.42 Comm | 0.84268 | 0.84268 | 0.84268 | 0.0 | 1.93 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.0030265 | 0.0030265 | 0.0030265 | 0.0 | 0.01 Other | | 1.937 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903735 -212.08636 -212.08636 -32.056648 66.813042 26.970644 -189.95363 -212.08636 0 903800 -212.08939 -212.08939 -7.2478098 -6.2966427 -20.324123 4.8773365 -212.08939 0 903900 -212.08948 -212.08948 0.62711999 0.30055216 1.1400033 0.44080449 -212.08948 0 904000 -212.08948 -212.08948 -0.51164875 -0.36304217 -1.2353453 0.063441212 -212.08948 0 904100 -212.08948 -212.08948 -0.010636626 -0.012240733 -0.019468637 -0.00020050921 -212.08948 0 904200 -212.08948 -212.08948 0.0023002751 -0.014962494 -0.0025143736 0.024377693 -212.08948 0 904300 -212.08948 -212.08948 -0.0094024816 -0.012602207 -0.014804744 -0.00080049379 -212.08948 0 904400 -212.08948 -212.08948 -0.013693598 -0.024032944 -0.023272903 0.0062250535 -212.08948 0 904500 -212.08948 -212.08948 0.0095426725 0.016392247 0.01063193 0.0016038399 -212.08948 0 904600 -212.08948 -212.08948 -0.00013352461 -0.00050390508 0.00055597185 -0.0004526406 -212.08948 0 904700 -212.08948 -212.08948 -4.1064665e-06 6.1310758e-06 -1.1545517e-06 -1.7295924e-05 -212.08948 0 904798 -212.08948 -212.08948 3.1565397e-08 1.0866743e-07 9.8773329e-08 -1.1274457e-07 -212.08948 0 Loop time of 35.0825 on 1 procs for 1063 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.086358157 -212.089479426 -212.089479426 Force two-norm initial, final = 0.64981 6.4499e-10 Force max component initial, final = 0.595675 3.53637e-10 Final line search alpha, max atom move = 1 3.53637e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.967 | 31.967 | 31.967 | 0.0 | 91.12 Neigh | 0.93383 | 0.93383 | 0.93383 | 0.0 | 2.66 Comm | 0.55026 | 0.55026 | 0.55026 | 0.0 | 1.57 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.629 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 904798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904798 -212.17077 -212.17077 -33.14953 60.254039 34.124712 -193.82734 -212.17077 0 904800 -212.17102 -212.17102 -27.383924 -37.205088 -34.612825 -10.333859 -212.17102 0 904900 -212.17391 -212.17391 -4.241517 1.7273904 -8.4331747 -6.0187665 -212.17391 0 905000 -212.17405 -212.17405 -0.43592306 0.51143175 -0.90373171 -0.9154692 -212.17405 0 905100 -212.17405 -212.17405 -0.016979663 0.32457204 -0.073288619 -0.30222241 -212.17405 0 905200 -212.17405 -212.17405 -0.045243444 -0.099943233 0.024743746 -0.060530844 -212.17405 0 905300 -212.17405 -212.17405 -0.022284944 -0.0041015098 0.0094646946 -0.072218018 -212.17405 0 905400 -212.17405 -212.17405 -0.018224437 -0.016448779 0.016028124 -0.054252655 -212.17405 0 905500 -212.17405 -212.17405 -0.008281743 -0.0088996502 -0.0084905352 -0.0074550437 -212.17405 0 905600 -212.17405 -212.17405 -0.00087019316 -0.00091665143 -0.0010858222 -0.00060810588 -212.17405 0 905700 -212.17405 -212.17405 -1.6369609e-05 -1.4193757e-05 -1.5134052e-05 -1.9781018e-05 -212.17405 0 905800 -212.17405 -212.17405 3.5699823e-09 1.4614699e-10 -1.9845411e-08 3.0409211e-08 -212.17405 0 905842 -212.17405 -212.17405 -1.2176649e-09 2.7519597e-08 -1.1947023e-08 -1.9225569e-08 -212.17405 0 Loop time of 34.4798 on 1 procs for 1044 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.170774536 -212.174052667 -212.174052667 Force two-norm initial, final = 0.658235 1.15819e-10 Force max component initial, final = 0.607658 8.623e-11 Final line search alpha, max atom move = 1 8.623e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.542 | 31.542 | 31.542 | 0.0 | 91.48 Neigh | 1.0454 | 1.0454 | 1.0454 | 0.0 | 3.03 Comm | 0.57419 | 0.57419 | 0.57419 | 0.0 | 1.67 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.023094 | 0.023094 | 0.023094 | 0.0 | 0.07 Other | | 1.294 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 905842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905842 -212.25328 -212.25328 -31.474873 48.850273 42.865637 -186.14053 -212.25328 0 905900 -212.25623 -212.25623 3.6740885 17.715243 -3.8245475 -2.8684303 -212.25623 0 906000 -212.2564 -212.2564 1.0954882 -0.97959889 5.1049165 -0.83885286 -212.2564 0 906100 -212.25641 -212.25641 0.95542395 1.59803 0.54990732 0.71833453 -212.25641 0 906200 -212.25642 -212.25642 0.5063524 1.5955546 1.0079134 -1.0844108 -212.25642 0 906300 -212.25642 -212.25642 -0.014988458 -0.085930746 -0.18949525 0.23046063 -212.25642 0 906400 -212.25642 -212.25642 -0.12982295 0.069284587 -0.2327127 -0.22604073 -212.25642 0 906500 -212.25642 -212.25642 -0.001203959 -0.010831912 0.01408063 -0.0068605946 -212.25642 0 906600 -212.25642 -212.25642 0.0029232781 -0.029699835 0.0073604453 0.031109224 -212.25642 0 906662 -212.25642 -212.25642 -0.0013956874 -0.0072460452 -0.002163299 0.005222282 -212.25642 0 Loop time of 27.5885 on 1 procs for 820 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.253278841 -212.256416432 -212.256416432 Force two-norm initial, final = 0.630658 3.00667e-05 Force max component initial, final = 0.583405 2.26996e-05 Final line search alpha, max atom move = 1 2.26996e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.535 | 24.535 | 24.535 | 0.0 | 88.93 Neigh | 1.4126 | 1.4126 | 1.4126 | 0.0 | 5.12 Comm | 0.4329 | 0.4329 | 0.4329 | 0.0 | 1.57 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.01 Other | | 1.206 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 906662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906662 -212.32982 -212.32982 -29.436248 31.375525 51.677457 -171.36173 -212.32982 0 906700 -212.33224 -212.33224 -0.99205328 -4.6941446 -1.8420272 3.5600119 -212.33224 0 906800 -212.33249 -212.33249 0.79552878 0.023794189 1.524795 0.83799713 -212.33249 0 906900 -212.3325 -212.3325 -0.38554453 -1.1265334 -0.11643782 0.086337674 -212.3325 0 907000 -212.33251 -212.33251 -0.087553436 -0.38460767 -0.45227479 0.57422215 -212.33251 0 907100 -212.33251 -212.33251 -0.0068043906 0.0065838755 -0.0048958744 -0.022101173 -212.33251 0 907200 -212.33251 -212.33251 0.0014337836 0.0023976702 0.00085234454 0.001051336 -212.33251 0 907300 -212.33251 -212.33251 3.351304e-06 0.00028128099 -9.6064737e-05 -0.00017516234 -212.33251 0 907400 -212.33251 -212.33251 -2.2781014e-06 -2.2727774e-06 -2.1784004e-06 -2.3831265e-06 -212.33251 0 907476 -212.33251 -212.33251 1.4159041e-08 -1.2208378e-09 2.3279763e-08 2.0418198e-08 -212.33251 0 Loop time of 26.3979 on 1 procs for 814 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 = -212.329816282 -212.332506481 -212.332506481 Force two-norm initial, final = 0.581094 9.79459e-11 Force max component initial, final = 0.536946 7.29213e-11 Final line search alpha, max atom move = 1 7.29213e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.385 | 23.385 | 23.385 | 0.0 | 88.58 Neigh | 1.3866 | 1.3866 | 1.3866 | 0.0 | 5.25 Comm | 0.49143 | 0.49143 | 0.49143 | 0.0 | 1.86 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 1.133 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907476 -212.39608 -212.39608 -26.125869 9.865175 59.162009 -147.40479 -212.39608 0 907500 -212.39784 -212.39784 -1.7960986 -8.9388986 4.2524506 -0.70184797 -212.39784 0 907600 -212.39809 -212.39809 0.78407633 2.0212248 -2.1778495 2.5088537 -212.39809 0 907700 -212.39813 -212.39813 0.09245987 0.062902969 0.0036568492 0.21081979 -212.39813 0 907800 -212.39813 -212.39813 0.080866531 0.043422484 0.28916104 -0.08998393 -212.39813 0 907900 -212.39813 -212.39813 -0.0040644218 0.0133308 0.0052711423 -0.030795208 -212.39813 0 908000 -212.39813 -212.39813 -0.0019323793 5.9631664e-05 -0.00029633233 -0.0055604371 -212.39813 0 908100 -212.39813 -212.39813 -0.00021146318 -0.0024006271 0.00044455085 0.0013216867 -212.39813 0 908200 -212.39813 -212.39813 -0.0038404327 -0.00096293056 -0.0063589647 -0.0041994029 -212.39813 0 908300 -212.39813 -212.39813 9.3555572e-06 4.5468574e-06 1.5661536e-05 7.8582776e-06 -212.39813 0 908400 -212.39813 -212.39813 -1.5314077e-09 -2.9232556e-09 4.8751861e-10 -2.1584863e-09 -212.39813 0 908500 -212.39813 -212.39813 -1.9115567e-09 -7.5481908e-10 1.801702e-09 -6.781553e-09 -212.39813 0 908557 -212.39813 -212.39813 1.3523789e-10 3.6300899e-11 -8.992442e-11 4.5933718e-10 -212.39813 0 Loop time of 33.7622 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396081083 -212.398134092 -212.398134092 Force two-norm initial, final = 0.50854 8.01179e-12 Force max component initial, final = 0.461778 1.96217e-12 Final line search alpha, max atom move = 1 1.96217e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.779 | 30.779 | 30.779 | 0.0 | 91.17 Neigh | 0.97887 | 0.97887 | 0.97887 | 0.0 | 2.90 Comm | 0.64941 | 0.64941 | 0.64941 | 0.0 | 1.92 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0024593 | 0.0024593 | 0.0024593 | 0.0 | 0.01 Other | | 1.352 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 908557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908557 -212.4485 -212.4485 -17.21436 -10.083395 66.477678 -108.03736 -212.4485 0 908600 -212.44966 -212.44966 -4.731581 -6.11439 2.2043009 -10.284654 -212.44966 0 908700 -212.44973 -212.44973 0.048417485 -0.1182899 0.027186554 0.2363558 -212.44973 0 908800 -212.44973 -212.44973 0.016569312 0.16398522 -0.071817686 -0.042459601 -212.44973 0 908900 -212.44973 -212.44973 -0.063997092 0.38569731 -0.29928569 -0.2784029 -212.44973 0 909000 -212.44973 -212.44973 0.039142933 0.022265773 0.053100923 0.042062102 -212.44973 0 909100 -212.44973 -212.44973 0.0029576453 0.00013197131 -0.0082466299 0.016987595 -212.44973 0 909178 -212.44973 -212.44973 -8.054985e-05 -0.00099372873 -0.0014174899 0.0021695691 -212.44973 0 Loop time of 19.7957 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.4484987 -212.449734575 -212.449734575 Force two-norm initial, final = 0.406291 1.68081e-05 Force max component initial, final = 0.338386 6.79679e-06 Final line search alpha, max atom move = 1 6.79679e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.453 | 17.453 | 17.453 | 0.0 | 88.16 Neigh | 1.0817 | 1.0817 | 1.0817 | 0.0 | 5.46 Comm | 0.45748 | 0.45748 | 0.45748 | 0.0 | 2.31 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.01 Other | | 0.8023 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 909178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909178 -212.48445 -212.48445 -10.103467 -32.521627 74.230225 -72.018998 -212.48445 0 909200 -212.48498 -212.48498 -1.6736424 -1.9279843 1.0822343 -4.1751771 -212.48498 0 909300 -212.48505 -212.48505 2.1691525 3.0043995 -0.39066233 3.8937203 -212.48505 0 909400 -212.48506 -212.48506 -0.22356458 -0.070877705 -0.36127257 -0.23854347 -212.48506 0 909500 -212.48506 -212.48506 -0.49701249 -0.74535128 -0.27952507 -0.46616111 -212.48506 0 909600 -212.48506 -212.48506 0.067608276 0.046020237 0.0022230602 0.15458153 -212.48506 0 909700 -212.48506 -212.48506 -0.044788387 -0.078351806 0.013349483 -0.069362837 -212.48506 0 909800 -212.48506 -212.48506 0.002918785 0.0042116794 0.00079038506 0.0037542907 -212.48506 0 909900 -212.48506 -212.48506 -0.0017775376 -0.0020611621 -0.0020672182 -0.0012042324 -212.48506 0 910000 -212.48506 -212.48506 -9.788715e-07 1.5244411e-06 1.62917e-06 -6.0902256e-06 -212.48506 0 910100 -212.48506 -212.48506 -1.3111666e-09 -4.6092527e-09 9.9615746e-10 -3.2040444e-10 -212.48506 0 910200 -212.48506 -212.48506 -3.9175626e-09 -3.3272238e-09 -6.4132107e-09 -2.0122532e-09 -212.48506 0 910300 -212.48506 -212.48506 3.972392e-10 6.7768634e-10 4.2124016e-11 4.7190725e-10 -212.48506 0 910318 -212.48506 -212.48506 8.6406078e-11 7.9640193e-10 -5.7087631e-10 3.3692618e-11 -212.48506 0 Loop time of 35.2606 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.484454999 -212.485058703 -212.485058703 Force two-norm initial, final = 0.343827 4.41679e-12 Force max component initial, final = 0.232468 2.4943e-12 Final line search alpha, max atom move = 1 2.4943e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.497 | 32.497 | 32.497 | 0.0 | 92.16 Neigh | 0.40883 | 0.40883 | 0.40883 | 0.0 | 1.16 Comm | 0.54384 | 0.54384 | 0.54384 | 0.0 | 1.54 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.080065 | 0.080065 | 0.080065 | 0.0 | 0.23 Other | | 1.731 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 910318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910318 -212.50331 -212.50331 -2.3141367 -54.002151 82.373389 -35.313649 -212.50331 0 910400 -212.50352 -212.50352 0.14676475 0.30743207 -0.17815067 0.31101286 -212.50352 0 910500 -212.50353 -212.50353 -0.18030554 -0.10653106 -0.40377287 -0.03061268 -212.50353 0 910600 -212.50353 -212.50353 -0.017144767 -0.20257218 -0.014442658 0.16558054 -212.50353 0 910700 -212.50353 -212.50353 0.012986616 0.010266477 0.014320206 0.014373165 -212.50353 0 910793 -212.50353 -212.50353 0.0007956415 0.001849263 0.0016661594 -0.0011284979 -212.50353 0 Loop time of 14.7477 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.50330967 -212.503525612 -212.503525612 Force two-norm initial, final = 0.328914 1.01122e-05 Force max component initial, final = 0.257953 5.79236e-06 Final line search alpha, max atom move = 1 5.79236e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 93.02 Neigh | 0.23105 | 0.23105 | 0.23105 | 0.0 | 1.57 Comm | 0.24024 | 0.24024 | 0.24024 | 0.0 | 1.63 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.5569 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910793 -212.50633 -212.50633 1.5087398 -74.60872 82.731813 -3.5968744 -212.50633 0 910800 -212.50642 -212.50642 0.12058469 0.34707236 0.1593107 -0.144629 -212.50642 0 910900 -212.50642 -212.50642 0.11975533 0.05069129 0.12792096 0.18065373 -212.50642 0 911000 -212.50642 -212.50642 0.0045084034 -0.012210703 -0.032745392 0.058481306 -212.50642 0 911100 -212.50642 -212.50642 0.035638574 -0.031392112 -0.030624282 0.16893212 -212.50642 0 911200 -212.50642 -212.50642 0.0081846738 0.0047345466 0.011583876 0.0082355985 -212.50642 0 911300 -212.50642 -212.50642 -0.0015766027 0.00025574779 -0.00076871827 -0.0042168377 -212.50642 0 911400 -212.50642 -212.50642 0.00029918168 -0.00074569073 0.00027180681 0.001371429 -212.50642 0 911500 -212.50642 -212.50642 0.00019393133 0.00013146698 0.00023513677 0.00021519025 -212.50642 0 911508 -212.50642 -212.50642 0.00026817216 0.00027151207 0.00031017099 0.00022283342 -212.50642 0 Loop time of 21.4969 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.506325833 -212.506422204 -212.506422204 Force two-norm initial, final = 0.349115 2.55765e-06 Force max component initial, final = 0.259071 9.70939e-07 Final line search alpha, max atom move = 1 9.70939e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.19 | 20.19 | 20.19 | 0.0 | 93.92 Neigh | 0.005738 | 0.005738 | 0.005738 | 0.0 | 0.03 Comm | 0.40993 | 0.40993 | 0.40993 | 0.0 | 1.91 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01 Other | | 0.8895 | | | 4.14 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 = 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 : 911508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911508 -212.49628 -212.49628 0.060140458 -93.896118 75.214766 18.861773 -212.49628 0 911600 -212.49642 -212.49642 -0.09847429 -0.24350161 0.03771951 -0.089640771 -212.49642 0 911700 -212.49642 -212.49642 -0.034784883 0.066835952 -0.18582823 0.014637634 -212.49642 0 911800 -212.49642 -212.49642 -0.067005345 -0.089865106 -0.052351617 -0.058799314 -212.49642 0 911900 -212.49642 -212.49642 0.0050512722 0.038609166 -0.10877138 0.085316026 -212.49642 0 912000 -212.49642 -212.49642 0.006504828 0.0075278197 0.0022276015 0.009759063 -212.49642 0 912100 -212.49642 -212.49642 0.0015424568 -0.0046274425 -0.0037135699 0.012968383 -212.49642 0 912186 -212.49642 -212.49642 -0.0025758937 -0.0014813617 -0.00073424183 -0.0055120774 -212.49642 0 Loop time of 20.6121 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.496278549 -212.49642422 -212.49642422 Force two-norm initial, final = 0.381672 2.0207e-05 Force max component initial, final = 0.294035 1.726e-05 Final line search alpha, max atom move = 1 1.726e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.306 | 19.306 | 19.306 | 0.0 | 93.66 Neigh | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.65 Comm | 0.21307 | 0.21307 | 0.21307 | 0.0 | 1.03 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.01 Other | | 0.9567 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912186 -212.47717 -212.47717 4.2833938 -98.478791 71.732856 39.596116 -212.47717 0 912200 -212.4774 -212.4774 -2.6441545 -8.0832327 2.3224929 -2.1717238 -212.4774 0 912300 -212.47743 -212.47743 -0.26248763 0.059111216 -0.19463351 -0.65194059 -212.47743 0 912400 -212.47743 -212.47743 -0.01858921 0.088762838 -0.12167748 -0.022852983 -212.47743 0 912500 -212.47743 -212.47743 -0.057344728 0.036945456 -0.13938353 -0.06959611 -212.47743 0 912600 -212.47743 -212.47743 -0.04315997 -0.074594623 -0.046278 -0.0086072856 -212.47743 0 912700 -212.47743 -212.47743 0.0029870572 0.0083658299 -0.0062348492 0.0068301909 -212.47743 0 912738 -212.47743 -212.47743 -0.00029762936 -0.00054045228 -0.00032242465 -3.0011161e-05 -212.47743 0 Loop time of 17.147 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.47716638 -212.477428254 -212.477428254 Force two-norm initial, final = 0.40226 2.73629e-06 Force max component initial, final = 0.308387 1.69318e-06 Final line search alpha, max atom move = 1 1.69318e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.695 | 15.695 | 15.695 | 0.0 | 91.53 Neigh | 0.40541 | 0.40541 | 0.40541 | 0.0 | 2.36 Comm | 0.29535 | 0.29535 | 0.29535 | 0.0 | 1.72 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.13 Other | | 0.7291 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 912738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912738 -212.45313 -212.45313 6.0031064 -95.919536 66.083754 47.845101 -212.45313 0 912800 -212.45347 -212.45347 0.40398411 -3.2705793 6.7313699 -2.2488382 -212.45347 0 912900 -212.45347 -212.45347 0.45423534 0.29120149 0.21160656 0.85989797 -212.45347 0 913000 -212.45347 -212.45347 -0.043737607 -0.030897423 -0.16341937 0.063103969 -212.45347 0 913100 -212.45347 -212.45347 0.024466059 0.02256439 0.010334363 0.040499424 -212.45347 0 913200 -212.45347 -212.45347 -0.01390445 -0.02376187 -0.017056539 -0.00089494042 -212.45347 0 913300 -212.45347 -212.45347 -0.00055160993 0.0018243134 -0.0043971174 0.00091797426 -212.45347 0 913400 -212.45347 -212.45347 0.005354771 0.00066357903 0.0082209937 0.0071797404 -212.45347 0 913500 -212.45347 -212.45347 -1.481636e-05 -2.614318e-05 4.1078015e-06 -2.2413702e-05 -212.45347 0 913512 -212.45347 -212.45347 3.4239898e-07 -2.3990797e-06 1.1774333e-05 -8.3480561e-06 -212.45347 0 Loop time of 23.9105 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.453131886 -212.453472872 -212.453472872 Force two-norm initial, final = 0.396109 9.39016e-08 Force max component initial, final = 0.30038 3.68632e-08 Final line search alpha, max atom move = 0.5 1.84316e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.065 | 22.065 | 22.065 | 0.0 | 92.28 Neigh | 0.38488 | 0.38488 | 0.38488 | 0.0 | 1.61 Comm | 0.47604 | 0.47604 | 0.47604 | 0.0 | 1.99 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.01 Other | | 0.9829 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 913512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913512 -212.42808 -212.42808 7.9700339 -84.001807 56.228291 51.683617 -212.42808 0 913600 -212.42842 -212.42842 -0.16086883 -0.030168937 -0.18870874 -0.26372881 -212.42842 0 913700 -212.42842 -212.42842 0.040116543 0.05586481 0.06184461 0.0026402087 -212.42842 0 913800 -212.42842 -212.42842 0.050862496 0.018074018 -0.03560506 0.17011853 -212.42842 0 913900 -212.42842 -212.42842 -0.00041345508 0.0024993089 -4.115493e-05 -0.0036985192 -212.42842 0 914000 -212.42842 -212.42842 -0.01010325 -0.0094106243 -0.0057254298 -0.015173695 -212.42842 0 914100 -212.42842 -212.42842 -0.00081864526 -0.00088563829 -0.00087499325 -0.00069530423 -212.42842 0 914200 -212.42842 -212.42842 -5.9429336e-05 -8.5682553e-05 -0.00010535943 1.2753969e-05 -212.42842 0 914300 -212.42842 -212.42842 -2.865937e-09 6.5564205e-09 -1.1208304e-08 -3.9459269e-09 -212.42842 0 914356 -212.42842 -212.42842 -2.7834629e-08 -1.6596366e-08 -4.642877e-08 -2.0478751e-08 -212.42842 0 Loop time of 25.9901 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 = -212.428075997 -212.428420806 -212.428420806 Force two-norm initial, final = 0.357729 1.77616e-10 Force max component initial, final = 0.263071 1.45374e-10 Final line search alpha, max atom move = 1 1.45374e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.13 | 24.13 | 24.13 | 0.0 | 92.84 Neigh | 0.28299 | 0.28299 | 0.28299 | 0.0 | 1.09 Comm | 0.35956 | 0.35956 | 0.35956 | 0.0 | 1.38 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.01 Other | | 1.215 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 914356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914356 -212.40506 -212.40506 8.7309202 -71.748367 45.95195 51.989177 -212.40506 0 914400 -212.40534 -212.40534 -0.51330602 -0.25367071 -0.82814457 -0.45810279 -212.40534 0 914500 -212.40535 -212.40535 0.052689334 0.025526069 0.056686991 0.075854941 -212.40535 0 914600 -212.40535 -212.40535 -0.065720221 -0.025689545 -0.041727997 -0.12974312 -212.40535 0 914700 -212.40535 -212.40535 -0.001341267 -0.026995186 -0.015472602 0.038443987 -212.40535 0 914800 -212.40535 -212.40535 -0.012472643 0.030700387 -0.0085167805 -0.059601534 -212.40535 0 914900 -212.40535 -212.40535 -0.004176846 -0.0044456767 -0.0040757097 -0.0040091515 -212.40535 0 915000 -212.40535 -212.40535 -0.0060280428 -0.01488599 -0.00071362767 -0.0024845109 -212.40535 0 915100 -212.40535 -212.40535 0.00057781232 -7.5201624e-05 0.0012401751 0.00056846344 -212.40535 0 915200 -212.40535 -212.40535 7.5986474e-08 7.5975876e-08 7.3328398e-08 7.8655148e-08 -212.40535 0 915300 -212.40535 -212.40535 -2.020328e-09 -1.7427464e-09 -1.9676539e-09 -2.3505836e-09 -212.40535 0 915338 -212.40535 -212.40535 -4.9437139e-10 -2.1776904e-10 6.1723771e-12 -1.2715175e-09 -212.40535 0 Loop time of 30.1852 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.405055061 -212.405347124 -212.405347124 Force two-norm initial, final = 0.314719 5.41746e-12 Force max component initial, final = 0.224707 3.98187e-12 Final line search alpha, max atom move = 1 3.98187e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.036 | 28.036 | 28.036 | 0.0 | 92.88 Neigh | 0.32589 | 0.32589 | 0.32589 | 0.0 | 1.08 Comm | 0.48791 | 0.48791 | 0.48791 | 0.0 | 1.62 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 0.01 Other | | 1.332 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 915338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915338 -212.38659 -212.38659 6.4669938 -54.19673 34.322768 39.274943 -212.38659 0 915400 -212.38676 -212.38676 -0.1491296 0.12934741 0.98716193 -1.5638981 -212.38676 0 915500 -212.38677 -212.38677 -0.071394102 0.14776157 -0.43415088 0.072207003 -212.38677 0 915600 -212.38677 -212.38677 -0.021980314 -0.022569592 -0.057507903 0.014136553 -212.38677 0 915700 -212.38677 -212.38677 0.096110096 0.097667055 -0.035001814 0.22566505 -212.38677 0 915800 -212.38677 -212.38677 -0.00084693092 0.0011089204 -0.012125233 0.0084755199 -212.38677 0 915834 -212.38677 -212.38677 0.00042721189 0.00048108538 0.00092755032 -0.00012700003 -212.38677 0 Loop time of 15.4311 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.386587965 -212.386767374 -212.386767374 Force two-norm initial, final = 0.237396 5.01723e-06 Force max component initial, final = 0.169747 2.90487e-06 Final line search alpha, max atom move = 1 2.90487e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.119 | 14.119 | 14.119 | 0.0 | 91.50 Neigh | 0.42954 | 0.42954 | 0.42954 | 0.0 | 2.78 Comm | 0.24227 | 0.24227 | 0.24227 | 0.0 | 1.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.14 Other | | 0.6187 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 915834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915834 -212.37452 -212.37452 4.0954391 -30.977563 19.902356 23.361525 -212.37452 0 915900 -212.3746 -212.3746 0.38820593 -0.20886998 -0.13559247 1.5090803 -212.3746 0 916000 -212.3746 -212.3746 0.085771275 0.014266884 0.056454875 0.18659207 -212.3746 0 916100 -212.3746 -212.3746 0.041776989 0.053163552 0.069512381 0.0026550326 -212.3746 0 916200 -212.3746 -212.3746 0.064813041 0.11713886 0.041510341 0.035789918 -212.3746 0 916300 -212.3746 -212.3746 -0.04477564 -0.038024183 -0.039870791 -0.056431946 -212.3746 0 916389 -212.3746 -212.3746 1.6405283e-05 5.4313983e-05 -1.1500919e-05 6.4027864e-06 -212.3746 0 Loop time of 17.1999 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.374524801 -212.374600318 -212.374600318 Force two-norm initial, final = 0.137937 5.7402e-07 Force max component initial, final = 0.0970277 1.70148e-07 Final line search alpha, max atom move = 1 1.70148e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.89 | 15.89 | 15.89 | 0.0 | 92.38 Neigh | 0.296 | 0.296 | 0.296 | 0.0 | 1.72 Comm | 0.28734 | 0.28734 | 0.28734 | 0.0 | 1.67 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.7251 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 916389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916389 -212.37011 -212.37011 1.8421372 -11.008698 7.5809303 8.9541794 -212.37011 0 916400 -212.37012 -212.37012 0.51374901 0.28725425 0.7541927 0.49980007 -212.37012 0 916500 -212.37012 -212.37012 0.22458827 0.42679147 0.17922599 0.067747332 -212.37012 0 916600 -212.37012 -212.37012 -0.034806178 0.04871498 -0.010666229 -0.14246728 -212.37012 0 916700 -212.37012 -212.37012 -0.075953248 -0.3005505 -0.095868458 0.16855922 -212.37012 0 916800 -212.37012 -212.37012 0.015117228 0.017974431 0.017853857 0.0095233971 -212.37012 0 916900 -212.37012 -212.37012 0.00023029523 0.00071075428 0.0012844471 -0.0013043156 -212.37012 0 917000 -212.37012 -212.37012 0.00055412575 0.00051767337 0.0011607476 -1.604368e-05 -212.37012 0 917100 -212.37012 -212.37012 0.00010444763 0.00014965117 5.6835645e-05 0.00010685607 -212.37012 0 917161 -212.37012 -212.37012 6.3851122e-07 6.04497e-07 5.7307025e-07 7.3796641e-07 -212.37012 0 Loop time of 23.7284 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 = -212.37011134 -212.370124819 -212.370124819 Force two-norm initial, final = 0.0510596 2.09177e-08 Force max component initial, final = 0.0344826 4.61659e-09 Final line search alpha, max atom move = 0.5 2.30829e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.259 | 22.259 | 22.259 | 0.0 | 93.81 Neigh | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.64 Comm | 0.32282 | 0.32282 | 0.32282 | 0.0 | 1.36 Output | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.09 Modify | 0.018028 | 0.018028 | 0.018028 | 0.0 | 0.08 Other | | 0.9548 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 917161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917161 -212.37359 -212.37359 -0.40965959 9.4782964 -5.7578433 -4.9494318 -212.37359 0 917200 -212.3736 -212.3736 -0.49849554 -0.34102233 -1.0534018 -0.10106249 -212.3736 0 917300 -212.3736 -212.3736 -0.089335119 -0.044000344 -0.011335454 -0.21266956 -212.3736 0 917400 -212.3736 -212.3736 0.23639749 0.33335926 0.10331713 0.27251609 -212.3736 0 917500 -212.3736 -212.3736 -0.10758895 -0.021114871 -0.12476034 -0.17689164 -212.3736 0 917600 -212.3736 -212.3736 0.010724595 0.019782705 0.011185644 0.0012054341 -212.3736 0 917700 -212.3736 -212.3736 0.024888873 0.027217393 0.019762208 0.027687019 -212.3736 0 917800 -212.3736 -212.3736 0.029955959 0.040466543 0.023763422 0.025637912 -212.3736 0 917900 -212.3736 -212.3736 -0.012554449 -0.03080281 0.0084758036 -0.01533634 -212.3736 0 918000 -212.3736 -212.3736 -0.0041056384 -0.0024984486 -0.0043602886 -0.005458178 -212.3736 0 918100 -212.3736 -212.3736 -0.0088247822 -0.0050213001 -0.020946901 -0.00050614518 -212.3736 0 918200 -212.3736 -212.3736 -0.005566187 -0.0025721696 -0.0088954011 -0.0052309901 -212.3736 0 918300 -212.3736 -212.3736 3.1877441e-05 0.00010801835 -1.3378733e-05 9.9270497e-07 -212.3736 0 918400 -212.3736 -212.3736 5.1780908e-06 5.9458542e-06 4.8661978e-06 4.7222204e-06 -212.3736 0 918452 -212.3736 -212.3736 2.2868988e-07 3.0690366e-07 2.7483151e-07 1.0433448e-07 -212.3736 0 Loop time of 39.3091 on 1 procs for 1291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.37359121 -212.373599219 -212.373599219 Force two-norm initial, final = 0.0385437 1.68544e-09 Force max component initial, final = 0.0296893 9.6129e-10 Final line search alpha, max atom move = 1 9.6129e-10 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.98 | 36.98 | 36.98 | 0.0 | 94.07 Neigh | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.01 Comm | 0.43965 | 0.43965 | 0.43965 | 0.0 | 1.12 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.00 Modify | 0.0028341 | 0.0028341 | 0.0028341 | 0.0 | 0.01 Other | | 1.884 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 918452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918452 -212.38473 -212.38473 -6.8630704 24.993656 -19.941848 -25.64102 -212.38473 0 918500 -212.38479 -212.38479 -0.99833488 -1.1203873 -1.1669396 -0.70767777 -212.38479 0 918600 -212.3848 -212.3848 0.41790825 0.23642992 0.60881056 0.40848428 -212.3848 0 918700 -212.3848 -212.3848 0.020214822 0.31127724 -0.35033716 0.099704383 -212.3848 0 918800 -212.3848 -212.3848 0.22565782 0.37935767 0.10155794 0.19605783 -212.3848 0 918900 -212.3848 -212.3848 0.19840548 0.20179673 0.20617472 0.18724499 -212.3848 0 919000 -212.3848 -212.3848 0.047572566 0.066811813 0.027965414 0.047940472 -212.3848 0 919100 -212.3848 -212.3848 0.013018477 0.026218131 0.017228555 -0.0043912549 -212.3848 0 919200 -212.3848 -212.3848 0.0053144929 0.0053439991 0.0050493547 0.005550125 -212.3848 0 919300 -212.3848 -212.3848 5.0913751e-06 1.1115666e-05 3.3792883e-07 3.8205304e-06 -212.3848 0 919400 -212.3848 -212.3848 1.9984882e-08 4.7420669e-08 7.9899778e-09 4.5440003e-09 -212.3848 0 919484 -212.3848 -212.3848 -2.4107365e-09 -2.9270216e-09 -1.9910029e-09 -2.314185e-09 -212.3848 0 Loop time of 31.6388 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.384732009 -212.384798413 -212.384798413 Force two-norm initial, final = 0.129562 1.72165e-11 Force max component initial, final = 0.0803162 9.16706e-12 Final line search alpha, max atom move = 1 9.16706e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.4 | 29.4 | 29.4 | 0.0 | 92.92 Neigh | 0.2307 | 0.2307 | 0.2307 | 0.0 | 0.73 Comm | 0.55967 | 0.55967 | 0.55967 | 0.0 | 1.77 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0022707 | 0.0022707 | 0.0022707 | 0.0 | 0.01 Other | | 1.446 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 919484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919484 -212.40255 -212.40255 -6.2172415 49.611202 -32.163918 -36.099009 -212.40255 0 919500 -212.40269 -212.40269 0.30083482 6.0297482 -1.4620472 -3.6651966 -212.40269 0 919600 -212.40271 -212.40271 -0.12780469 0.067425838 0.13776291 -0.58860282 -212.40271 0 919700 -212.40271 -212.40271 0.056072752 0.15369757 0.18395045 -0.16942976 -212.40271 0 919800 -212.40271 -212.40271 0.0058989166 0.051525191 -0.13781228 0.10398384 -212.40271 0 919898 -212.40271 -212.40271 0.0042955968 -0.0096520468 0.02032356 0.0022152766 -212.40271 0 Loop time of 12.8899 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 = -212.402550071 -212.402705883 -212.402705883 Force two-norm initial, final = 0.21867 7.09694e-05 Force max component initial, final = 0.155391 6.36629e-05 Final line search alpha, max atom move = 1 6.36629e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.987 | 11.987 | 11.987 | 0.0 | 93.00 Neigh | 0.32682 | 0.32682 | 0.32682 | 0.0 | 2.54 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 1.20 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.4203 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 919898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919898 -212.42529 -212.42529 -11.370562 63.515158 -45.575781 -52.051063 -212.42529 0 919900 -212.42535 -212.42535 -5.5512381 -6.9777458 -7.1155472 -2.5604212 -212.42535 0 920000 -212.42556 -212.42556 -2.1385949 -2.4879407 -2.0324315 -1.8954125 -212.42556 0 920100 -212.42556 -212.42556 -0.083785375 -0.6915029 -0.18736527 0.62751205 -212.42556 0 920200 -212.42556 -212.42556 0.54091928 0.60477408 0.27422002 0.74376375 -212.42556 0 920300 -212.42557 -212.42557 -0.010705881 0.0087541723 -0.0059236254 -0.03494819 -212.42557 0 920400 -212.42557 -212.42557 -0.0075051565 0.008541296 0.00034783418 -0.0314046 -212.42557 0 920500 -212.42557 -212.42557 -2.5516406e-05 3.6528663e-05 3.3144449e-05 -0.00014622233 -212.42557 0 920600 -212.42557 -212.42557 -2.7805729e-06 1.7277312e-06 5.785537e-06 -1.5854987e-05 -212.42557 0 920700 -212.42557 -212.42557 -7.1832153e-10 -3.9126875e-08 6.2466357e-08 -2.5494447e-08 -212.42557 0 920800 -212.42557 -212.42557 -2.291277e-11 1.8084521e-09 -2.6509146e-10 -1.6120989e-09 -212.42557 0 920900 -212.42557 -212.42557 -1.6899487e-10 -7.7469607e-09 1.5363962e-09 5.7035799e-09 -212.42557 0 920932 -212.42557 -212.42557 -2.2860618e-10 -5.3033117e-10 -3.1915933e-10 1.6367195e-10 -212.42557 0 Loop time of 32.1724 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 = -212.425287497 -212.425565116 -212.425565116 Force two-norm initial, final = 0.296225 2.47644e-12 Force max component initial, final = 0.198933 1.66048e-12 Final line search alpha, max atom move = 1 1.66048e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.681 | 29.681 | 29.681 | 0.0 | 92.26 Neigh | 0.77925 | 0.77925 | 0.77925 | 0.0 | 2.42 Comm | 0.49145 | 0.49145 | 0.49145 | 0.0 | 1.53 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.018584 | 0.018584 | 0.018584 | 0.0 | 0.06 Other | | 1.201 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 920932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920932 -212.45056 -212.45056 -10.793437 77.748261 -55.527905 -54.600668 -212.45056 0 921000 -212.4509 -212.4509 -0.5969232 -1.3205935 0.82797439 -1.2981505 -212.4509 0 921100 -212.45091 -212.45091 0.465151 0.71616776 0.40572232 0.27356292 -212.45091 0 921200 -212.45091 -212.45091 -0.049328848 -0.069259911 -0.059671849 -0.019054784 -212.45091 0 921300 -212.45091 -212.45091 -0.039575388 -0.0078889409 -0.02232967 -0.088507553 -212.45091 0 921400 -212.45091 -212.45091 -0.027336053 -0.062609095 -0.034438244 0.015039181 -212.45091 0 921500 -212.45091 -212.45091 -0.035189657 -0.067288782 -0.028408236 -0.0098719524 -212.45091 0 921600 -212.45091 -212.45091 -0.026116499 -0.017143955 -0.03619165 -0.025013891 -212.45091 0 921700 -212.45091 -212.45091 0.0090547141 -0.0072418415 -0.005974768 0.040380752 -212.45091 0 921800 -212.45091 -212.45091 -0.0045310136 -0.013283585 -0.001831747 0.0015222917 -212.45091 0 921900 -212.45091 -212.45091 -0.00098767865 -0.00034952521 -0.00091462171 -0.001698889 -212.45091 0 922000 -212.45091 -212.45091 -6.2613755e-05 -0.00010648501 -6.8001023e-05 -1.335523e-05 -212.45091 0 922057 -212.45091 -212.45091 1.4646226e-05 1.798612e-05 1.2194868e-05 1.3757688e-05 -212.45091 0 Loop time of 34.7409 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.450557893 -212.450907738 -212.450907738 Force two-norm initial, final = 0.346783 5.32123e-07 Force max component initial, final = 0.243495 1.17915e-07 Final line search alpha, max atom move = 0.5 5.89577e-08 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.548 | 32.548 | 32.548 | 0.0 | 93.69 Neigh | 0.35245 | 0.35245 | 0.35245 | 0.0 | 1.01 Comm | 0.45096 | 0.45096 | 0.45096 | 0.0 | 1.30 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.01 Other | | 1.386 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 922057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922057 -212.47526 -212.47526 -7.7483217 90.909209 -63.417444 -50.73673 -212.47526 0 922100 -212.47559 -212.47559 -2.5082883 -5.2427911 3.3475007 -5.6295745 -212.47559 0 922200 -212.4756 -212.4756 0.078331254 0.072237961 0.49178568 -0.32902988 -212.4756 0 922300 -212.4756 -212.4756 -0.0021052445 0.024663447 0.015839039 -0.046818219 -212.4756 0 922400 -212.4756 -212.4756 0.0033411342 0.051123526 0.01259414 -0.053694263 -212.4756 0 922500 -212.4756 -212.4756 -0.0022059904 -0.0048211739 -0.0035387455 0.0017419481 -212.4756 0 922600 -212.4756 -212.4756 -6.1376311e-06 -2.5158976e-05 2.0701569e-05 -1.3955487e-05 -212.4756 0 922640 -212.4756 -212.4756 -4.7981957e-08 3.1406098e-07 -3.6400315e-07 -9.4003697e-08 -212.4756 0 Loop time of 18.3886 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.475256573 -212.475603612 -212.475603612 Force two-norm initial, final = 0.383565 1.9545e-09 Force max component initial, final = 0.28469 1.14018e-09 Final line search alpha, max atom move = 1 1.14018e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.949 | 16.949 | 16.949 | 0.0 | 92.17 Neigh | 0.43285 | 0.43285 | 0.43285 | 0.0 | 2.35 Comm | 0.19401 | 0.19401 | 0.19401 | 0.0 | 1.06 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.01 Other | | 0.8111 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922640 -212.4956 -212.4956 -11.290627 90.171241 -74.117114 -49.926007 -212.4956 0 922700 -212.49589 -212.49589 -1.7165974 -3.0293649 -0.8364083 -1.2840188 -212.49589 0 922800 -212.4959 -212.4959 0.90586701 0.6530928 1.461811 0.60269719 -212.4959 0 922900 -212.4959 -212.4959 -0.10906093 -0.22374036 -0.14785783 0.044415412 -212.4959 0 923000 -212.4959 -212.4959 -0.016481985 0.10159478 -0.083758088 -0.067282643 -212.4959 0 923100 -212.4959 -212.4959 0.02709773 0.039305004 -0.056347788 0.098335974 -212.4959 0 923200 -212.4959 -212.4959 0.023412123 0.020878983 0.051244507 -0.0018871213 -212.4959 0 923300 -212.4959 -212.4959 0.0010007284 -0.026681076 -0.011642292 0.041325553 -212.4959 0 923400 -212.4959 -212.4959 -0.0060784437 -0.0035390455 -0.0074512007 -0.0072450848 -212.4959 0 923500 -212.4959 -212.4959 -0.0023453161 0.0085146279 -0.00085733664 -0.01469324 -212.4959 0 923600 -212.4959 -212.4959 -0.00012132459 3.1799471e-05 0.00021757956 -0.0006133528 -212.4959 0 923700 -212.4959 -212.4959 -8.1953681e-07 0.00018678175 -0.00016512765 -2.4112712e-05 -212.4959 0 923800 -212.4959 -212.4959 2.5533288e-08 5.2818106e-08 7.9183538e-10 2.2989922e-08 -212.4959 0 923900 -212.4959 -212.4959 1.9183608e-09 7.6470425e-10 -1.8349594e-09 6.8253376e-09 -212.4959 0 924000 -212.4959 -212.4959 3.5898293e-10 1.6727246e-10 6.1482058e-10 2.9485574e-10 -212.4959 0 924100 -212.4959 -212.4959 5.0250151e-11 3.0790185e-10 -2.0978229e-10 5.2630889e-11 -212.4959 0 924181 -212.4959 -212.4959 -9.7341096e-11 -2.4368577e-10 -1.5182869e-10 1.0349117e-10 -212.4959 0 Loop time of 47.2147 on 1 procs for 1541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.49559976 -212.495901485 -212.495901485 Force two-norm initial, final = 0.398769 1.14358e-12 Force max component initial, final = 0.282365 7.62718e-13 Final line search alpha, max atom move = 1 7.62718e-13 Iterations, force evaluations = 1541 3081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.817 | 43.817 | 43.817 | 0.0 | 92.80 Neigh | 0.59602 | 0.59602 | 0.59602 | 0.0 | 1.26 Comm | 0.72016 | 0.72016 | 0.72016 | 0.0 | 1.53 Output | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.00 Modify | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.05 Other | | 2.057 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 924181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924181 -212.50754 -212.50754 -4.5468095 91.411515 -77.378998 -27.672945 -212.50754 0 924200 -212.5077 -212.5077 0.99323802 0.29000933 2.6566746 0.033030134 -212.5077 0 924300 -212.50771 -212.50771 -0.30352811 0.084774758 -0.80155221 -0.19380689 -212.50771 0 924400 -212.50771 -212.50771 0.11945213 0.067018267 0.31445535 -0.023117236 -212.50771 0 924500 -212.50772 -212.50772 0.10959249 0.26631976 -0.050689474 0.11314718 -212.50772 0 924600 -212.50772 -212.50772 0.10380429 0.12328919 0.1529147 0.035208988 -212.50772 0 924700 -212.50772 -212.50772 -0.050294209 -0.047728314 -0.10077811 -0.002376202 -212.50772 0 924800 -212.50772 -212.50772 0.0073758543 0.011998162 0.0080726481 0.0020567525 -212.50772 0 924900 -212.50772 -212.50772 0.0076692847 0.025031839 -0.0086122606 0.0065882754 -212.50772 0 925000 -212.50772 -212.50772 6.8398624e-05 0.00011918199 1.9644529e-05 6.6369354e-05 -212.50772 0 925100 -212.50772 -212.50772 4.0946653e-07 6.4844965e-07 2.1224797e-07 3.6770196e-07 -212.50772 0 925200 -212.50772 -212.50772 -9.3927336e-09 -3.832094e-09 -1.449495e-08 -9.8511568e-09 -212.50772 0 925280 -212.50772 -212.50772 4.5968157e-10 1.2267675e-10 1.6192525e-09 -3.6288452e-10 -212.50772 0 Loop time of 33.7585 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.507541788 -212.507715647 -212.507715647 Force two-norm initial, final = 0.385337 7.21476e-12 Force max component initial, final = 0.286228 5.07186e-12 Final line search alpha, max atom move = 1 5.07186e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.386 | 31.386 | 31.386 | 0.0 | 92.97 Neigh | 0.14223 | 0.14223 | 0.14223 | 0.0 | 0.42 Comm | 0.55265 | 0.55265 | 0.55265 | 0.0 | 1.64 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.039142 | 0.039142 | 0.039142 | 0.0 | 0.12 Other | | 1.638 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925280 -212.50715 -212.50715 0.26708385 79.914278 -80.227308 1.1142823 -212.50715 0 925300 -212.50725 -212.50725 -3.1867557 -3.7971666 -1.3904508 -4.3726498 -212.50725 0 925400 -212.50725 -212.50725 -0.016287526 -0.1214599 -0.015299013 0.087896341 -212.50725 0 925500 -212.50725 -212.50725 0.039792224 0.043845273 0.049625632 0.025905767 -212.50725 0 925600 -212.50725 -212.50725 -0.072434766 -0.058339998 -0.084673403 -0.074290898 -212.50725 0 925700 -212.50725 -212.50725 0.0027717021 0.0017527028 0.012680814 -0.0061184108 -212.50725 0 925800 -212.50725 -212.50725 0.0001320714 0.00021979726 9.677933e-05 7.9637592e-05 -212.50725 0 925900 -212.50725 -212.50725 5.7350849e-07 8.276189e-07 2.5628825e-07 6.3661833e-07 -212.50725 0 926000 -212.50725 -212.50725 -2.8464056e-08 7.9867404e-08 -1.17889e-07 -4.7370576e-08 -212.50725 0 926067 -212.50725 -212.50725 3.7092737e-09 -1.068954e-08 1.036236e-08 1.1455002e-08 -212.50725 0 Loop time of 23.7682 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.507147691 -212.507248442 -212.507248442 Force two-norm initial, final = 0.354633 6.98295e-11 Force max component initial, final = 0.2512 3.58668e-11 Final line search alpha, max atom move = 1 3.58668e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.185 | 22.185 | 22.185 | 0.0 | 93.34 Neigh | 0.054731 | 0.054731 | 0.054731 | 0.0 | 0.23 Comm | 0.39156 | 0.39156 | 0.39156 | 0.0 | 1.65 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.01 Other | | 1.135 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 926067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926067 -212.49128 -212.49128 7.5868143 65.230467 -79.853169 37.383145 -212.49128 0 926100 -212.49147 -212.49147 -1.8314702 -2.1087814 -0.77115781 -2.6144715 -212.49147 0 926200 -212.49148 -212.49148 0.28746416 0.34836627 0.01421031 0.49981589 -212.49148 0 926300 -212.49148 -212.49148 0.0066128549 0.043946085 -0.071814149 0.047706629 -212.49148 0 926400 -212.49148 -212.49148 0.045079703 0.087206369 -0.012640091 0.06067283 -212.49148 0 926500 -212.49148 -212.49148 -0.00017427138 -0.00026713342 -0.0004177734 0.00016209268 -212.49148 0 926600 -212.49148 -212.49148 -7.3317249e-05 -1.934806e-06 -0.00023039354 1.2376597e-05 -212.49148 0 926700 -212.49148 -212.49148 -1.9495894e-07 8.451679e-08 4.6920398e-06 -5.3614334e-06 -212.49148 0 926732 -212.49148 -212.49148 -2.0265321e-06 -2.8068992e-06 4.9743531e-06 -8.2470502e-06 -212.49148 0 Loop time of 20.4723 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 = -212.491278139 -212.491484092 -212.491484092 Force two-norm initial, final = 0.34438 3.17089e-08 Force max component initial, final = 0.250029 2.58207e-08 Final line search alpha, max atom move = 1 2.58207e-08 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.294 | 19.294 | 19.294 | 0.0 | 94.24 Neigh | 0.073565 | 0.073565 | 0.073565 | 0.0 | 0.36 Comm | 0.29507 | 0.29507 | 0.29507 | 0.0 | 1.44 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.01 Other | | 0.808 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 926732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926732 -212.45835 -212.45835 12.883329 42.528217 -76.284995 72.406764 -212.45835 0 926800 -212.45889 -212.45889 1.1543534 1.224352 0.83982441 1.3988839 -212.45889 0 926900 -212.4589 -212.4589 -0.29548417 -0.301423 0.21582034 -0.80084984 -212.4589 0 927000 -212.4589 -212.4589 -0.016328615 -0.13198861 0.020800728 0.062202039 -212.4589 0 927100 -212.4589 -212.4589 0.0063662069 0.0070175607 0.0061090237 0.0059720363 -212.4589 0 927162 -212.4589 -212.4589 -1.8207397e-06 0.0001497504 0.0002996962 -0.00045490883 -212.4589 0 Loop time of 13.7087 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.458349085 -212.458904341 -212.458904341 Force two-norm initial, final = 0.359003 3.06614e-06 Force max component initial, final = 0.238867 1.42424e-06 Final line search alpha, max atom move = 1 1.42424e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 92.84 Neigh | 0.30028 | 0.30028 | 0.30028 | 0.0 | 2.19 Comm | 0.17838 | 0.17838 | 0.17838 | 0.0 | 1.30 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.01 Other | | 0.502 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 927162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927162 -212.40856 -212.40856 22.53837 21.791548 -69.116802 114.94036 -212.40856 0 927200 -212.40968 -212.40968 2.4666956 13.004923 -4.9360053 -0.66883051 -212.40968 0 927300 -212.40977 -212.40977 -0.16195915 -0.02157535 -0.27306681 -0.1912353 -212.40977 0 927400 -212.40977 -212.40977 -0.32070493 -0.62176151 -0.17328936 -0.16706391 -212.40977 0 927500 -212.40977 -212.40977 -0.11916149 0.035513097 -0.098857985 -0.29413957 -212.40977 0 927600 -212.40977 -212.40977 0.0059860399 0.053403669 -0.10322936 0.067783807 -212.40977 0 927700 -212.40977 -212.40977 0.00059426062 0.0002408525 0.00088139769 0.00066053167 -212.40977 0 927800 -212.40977 -212.40977 6.4109827e-06 -4.4732084e-05 4.4599529e-05 1.9365503e-05 -212.40977 0 927900 -212.40977 -212.40977 -4.6476695e-08 -4.4932908e-08 -6.1159498e-08 -3.3337679e-08 -212.40977 0 928000 -212.40977 -212.40977 -1.5281796e-09 -9.3457741e-09 8.6431968e-09 -3.8819616e-09 -212.40977 0 928054 -212.40977 -212.40977 5.0360249e-09 -7.9322014e-09 1.5062256e-08 7.9780205e-09 -212.40977 0 Loop time of 27.7466 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.408558038 -212.409766568 -212.409766568 Force two-norm initial, final = 0.432799 5.91293e-11 Force max component initial, final = 0.359936 4.7186e-11 Final line search alpha, max atom move = 1 4.7186e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.623 | 25.623 | 25.623 | 0.0 | 92.35 Neigh | 0.51763 | 0.51763 | 0.51763 | 0.0 | 1.87 Comm | 0.58518 | 0.58518 | 0.58518 | 0.0 | 2.11 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 0.01 Other | | 1.018 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928054 -212.34404 -212.34404 28.033304 -4.5693376 -61.418367 150.08762 -212.34404 0 928100 -212.34578 -212.34578 -0.44394372 -4.471254 -0.54740028 3.6868231 -212.34578 0 928200 -212.34604 -212.34604 0.55255588 1.6740129 -0.2533288 0.23698352 -212.34604 0 928300 -212.34605 -212.34605 -0.46122381 -0.66371981 -0.21990358 -0.50004805 -212.34605 0 928400 -212.34605 -212.34605 -0.54150241 -0.84471406 -0.26088428 -0.51890888 -212.34605 0 928500 -212.34605 -212.34605 0.0049444495 0.023117505 -0.03902707 0.030742914 -212.34605 0 928600 -212.34605 -212.34605 -0.063855786 -0.091488014 -0.10358411 0.0035047627 -212.34605 0 928700 -212.34605 -212.34605 0.001056305 0.0029612293 0.0098408317 -0.009633146 -212.34605 0 928800 -212.34605 -212.34605 -4.2530367e-05 0.00029943472 -3.9970064e-05 -0.00038705576 -212.34605 0 928900 -212.34605 -212.34605 -1.9140491e-10 -2.027155e-07 1.0052596e-07 1.0161533e-07 -212.34605 0 928969 -212.34605 -212.34605 3.7186564e-07 5.2365375e-07 7.5276318e-07 -1.6082003e-07 -212.34605 0 Loop time of 28.9571 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.344039467 -212.346052887 -212.346052887 Force two-norm initial, final = 0.51846 3.09544e-09 Force max component initial, final = 0.470065 2.35849e-09 Final line search alpha, max atom move = 1 2.35849e-09 Iterations, force evaluations = 915 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.33 | 26.33 | 26.33 | 0.0 | 90.93 Neigh | 1.0437 | 1.0437 | 1.0437 | 0.0 | 3.60 Comm | 0.37362 | 0.37362 | 0.37362 | 0.0 | 1.29 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.038706 | 0.038706 | 0.038706 | 0.0 | 0.13 Other | | 1.171 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 928969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928969 -212.26849 -212.26849 31.688584 -28.167271 -52.679544 175.91257 -212.26849 0 929000 -212.27094 -212.27094 -17.498068 -0.45604813 -33.603153 -18.435002 -212.27094 0 929100 -212.27121 -212.27121 1.2794821 -1.2162974 -4.9246023 9.9793462 -212.27121 0 929200 -212.27122 -212.27122 0.17921101 0.5692326 0.071163655 -0.10276323 -212.27122 0 929300 -212.27122 -212.27122 0.036136655 0.71943903 -0.0073635256 -0.60366554 -212.27122 0 929400 -212.27122 -212.27122 0.018252332 0.11466736 0.0093889493 -0.069299311 -212.27122 0 929500 -212.27122 -212.27122 0.0063196502 -0.024955208 -0.034565018 0.078479177 -212.27122 0 929600 -212.27122 -212.27122 0.024387154 0.052289069 0.039978385 -0.019105992 -212.27122 0 929700 -212.27122 -212.27122 -0.0037231539 -0.0032455288 -0.0039530907 -0.0039708421 -212.27122 0 929800 -212.27122 -212.27122 -0.015240808 -0.011715938 -0.014967296 -0.019039188 -212.27122 0 929900 -212.27122 -212.27122 -0.0035468501 -0.0009599188 -0.0005338901 -0.0091467415 -212.27122 0 930000 -212.27122 -212.27122 -0.00016471682 -2.2903196e-05 -0.00019987959 -0.00027136768 -212.27122 0 930100 -212.27122 -212.27122 -0.00056957648 -0.0010145157 -0.0018360516 0.0011418379 -212.27122 0 930200 -212.27122 -212.27122 0.00048436759 0.00069266835 0.00080437597 -4.3941564e-05 -212.27122 0 930300 -212.27122 -212.27122 -0.00052069113 -0.00054397454 -0.00039000685 -0.00062809202 -212.27122 0 930366 -212.27122 -212.27122 6.3441719e-05 4.2716687e-05 4.3950882e-06 0.00014321338 -212.27122 0 Loop time of 43.2523 on 1 procs for 1397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.268492512 -212.271223079 -212.271223079 Force two-norm initial, final = 0.594641 4.7749e-07 Force max component initial, final = 0.551051 4.48505e-07 Final line search alpha, max atom move = 1 4.48505e-07 Iterations, force evaluations = 1397 2793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.911 | 39.911 | 39.911 | 0.0 | 92.27 Neigh | 0.61174 | 0.61174 | 0.61174 | 0.0 | 1.41 Comm | 0.60701 | 0.60701 | 0.60701 | 0.0 | 1.40 Output | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.00 Modify | 0.0030599 | 0.0030599 | 0.0030599 | 0.0 | 0.01 Other | | 2.119 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 930366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930366 -212.18617 -212.18617 36.695275 -46.624549 -43.789064 200.49944 -212.18617 0 930400 -212.18914 -212.18914 11.487631 19.153891 3.6678058 11.641196 -212.18914 0 930500 -212.18944 -212.18944 -3.5050925 -5.0679265 -0.76151212 -4.685839 -212.18944 0 930600 -212.18947 -212.18947 1.5368706 1.9408204 2.5873592 0.082432113 -212.18947 0 930700 -212.18947 -212.18947 0.1046286 0.25301809 0.47106067 -0.41019294 -212.18947 0 930800 -212.18948 -212.18948 -0.00067015198 0.022530366 -0.081670657 0.057129834 -212.18948 0 930900 -212.18948 -212.18948 0.079694446 -0.066993938 0.16611842 0.13995886 -212.18948 0 931000 -212.18948 -212.18948 -0.016279165 0.073336793 -0.058401463 -0.063772824 -212.18948 0 931100 -212.18948 -212.18948 0.0066024602 0.0035580303 0.019580574 -0.0033312239 -212.18948 0 931200 -212.18948 -212.18948 9.5842368e-06 -3.1982976e-05 -1.8265709e-05 7.9001395e-05 -212.18948 0 931238 -212.18948 -212.18948 3.1685289e-05 -0.00015855515 0.0004890046 -0.00023539359 -212.18948 0 Loop time of 27.9653 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.186172923 -212.18947751 -212.18947751 Force two-norm initial, final = 0.67311 1.78027e-06 Force max component initial, final = 0.628216 1.53266e-06 Final line search alpha, max atom move = 1 1.53266e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.31 | 25.31 | 25.31 | 0.0 | 90.50 Neigh | 0.93174 | 0.93174 | 0.93174 | 0.0 | 3.33 Comm | 0.47947 | 0.47947 | 0.47947 | 0.0 | 1.71 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.08 Other | | 1.222 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 166 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 : 931238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931238 -212.10139 -212.10139 37.202694 -60.711848 -35.859262 208.17919 -212.10139 0 931300 -212.10473 -212.10473 -5.4447784 6.3951827 -14.544088 -8.1854304 -212.10473 0 931400 -212.10487 -212.10487 -0.46548196 -0.20646354 -0.41325115 -0.77673118 -212.10487 0 931500 -212.10487 -212.10487 -0.018682762 -0.0312533 -0.055794675 0.030999688 -212.10487 0 931600 -212.10487 -212.10487 -0.013337476 -0.040305904 0.044369131 -0.044075656 -212.10487 0 931700 -212.10487 -212.10487 -0.012742499 -0.0044411684 0.0011986165 -0.034984944 -212.10487 0 931800 -212.10487 -212.10487 0.0049680548 0.0074945644 0.0080148444 -0.00060524436 -212.10487 0 931900 -212.10487 -212.10487 0.0044987946 0.0037360425 0.003906083 0.0058542584 -212.10487 0 932000 -212.10487 -212.10487 -0.00010410295 -0.00015088306 -0.00023557703 7.4151237e-05 -212.10487 0 932100 -212.10487 -212.10487 -3.6011353e-10 1.9956609e-08 -1.8637676e-08 -2.3992731e-09 -212.10487 0 932129 -212.10487 -212.10487 -7.0649467e-09 3.9923721e-09 -1.9089413e-08 -6.0977991e-09 -212.10487 0 Loop time of 28.2744 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.101394864 -212.104874903 -212.104874903 Force two-norm initial, final = 0.703045 6.93983e-11 Force max component initial, final = 0.652452 5.98445e-11 Final line search alpha, max atom move = 1 5.98445e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.481 | 25.481 | 25.481 | 0.0 | 90.12 Neigh | 1.1265 | 1.1265 | 1.1265 | 0.0 | 3.98 Comm | 0.54988 | 0.54988 | 0.54988 | 0.0 | 1.94 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.01 Other | | 1.114 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 932129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932129 -212.0179 -212.0179 37.113575 -69.950549 -27.857322 209.1486 -212.0179 0 932200 -212.02117 -212.02117 4.0257298 11.215457 -7.2506534 8.1123861 -212.02117 0 932300 -212.02127 -212.02127 -0.65177892 -2.6082548 -0.4166048 1.0695228 -212.02127 0 932400 -212.02128 -212.02128 -0.49803712 1.3817842 -1.2256957 -1.6501999 -212.02128 0 932500 -212.02128 -212.02128 -2.1307806 -4.5349507 -0.85021423 -1.007177 -212.02128 0 932600 -212.02129 -212.02129 -0.2183688 -0.2887521 -0.40781269 0.04145838 -212.02129 0 932700 -212.02129 -212.02129 0.0076798717 -0.023594428 0.05819898 -0.011564937 -212.02129 0 932791 -212.02129 -212.02129 0.0018228693 -0.0063499205 -0.0055774758 0.017396004 -212.02129 0 Loop time of 21.5935 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.017902877 -212.021285198 -212.021285198 Force two-norm initial, final = 0.710648 6.11391e-05 Force max component initial, final = 0.655667 5.45225e-05 Final line search alpha, max atom move = 1 5.45225e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.908 | 18.908 | 18.908 | 0.0 | 87.56 Neigh | 1.2647 | 1.2647 | 1.2647 | 0.0 | 5.86 Comm | 0.35448 | 0.35448 | 0.35448 | 0.0 | 1.64 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.01 Other | | 1.065 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 171 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 : 932791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932791 -212.01449 -212.01449 3.0191395 -0.88368447 -8.0815819 18.022685 -212.01449 0 932800 -212.0145 -212.0145 -0.81565544 -0.72338045 -3.5436078 1.8200219 -212.0145 0 932900 -212.01451 -212.01451 -0.14251619 0.36862414 -0.36791731 -0.42825539 -212.01451 0 933000 -212.01451 -212.01451 0.0312381 0.019919169 0.035680143 0.038114989 -212.01451 0 933100 -212.01451 -212.01451 -0.00035294927 -0.00086782926 0.00052767639 -0.00071869496 -212.01451 0 933200 -212.01451 -212.01451 4.4903166e-06 1.8942097e-05 3.530362e-05 -4.0774767e-05 -212.01451 0 933300 -212.01451 -212.01451 5.9599009e-08 -1.551205e-08 1.4259375e-07 5.171533e-08 -212.01451 0 933316 -212.01451 -212.01451 1.5465426e-08 1.4735251e-08 1.4973682e-08 1.6687345e-08 -212.01451 0 Loop time of 16.0559 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.014486393 -212.014509193 -212.014509193 Force two-norm initial, final = 0.0629714 8.64457e-11 Force max component initial, final = 0.0565155 5.23271e-11 Final line search alpha, max atom move = 1 5.23271e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.211 | 15.211 | 15.211 | 0.0 | 94.74 Neigh | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 0.04 Comm | 0.27387 | 0.27387 | 0.27387 | 0.0 | 1.71 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.5641 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933316 -211.93155 -211.93155 34.597094 -75.026325 -22.180246 200.99785 -211.93155 0 933400 -211.93456 -211.93456 1.0078901 2.9689326 -0.23656782 0.29130552 -211.93456 0 933500 -211.93462 -211.93462 0.25998296 -0.029029382 0.26752835 0.54144992 -211.93462 0 933600 -211.93462 -211.93462 0.10694539 0.20906724 -0.00074419343 0.11251312 -211.93462 0 933700 -211.93462 -211.93462 0.093339703 0.14200304 0.075293295 0.062722772 -211.93462 0 933800 -211.93462 -211.93462 0.059752726 0.046941431 0.050950039 0.081366708 -211.93462 0 933900 -211.93462 -211.93462 -0.028902618 -0.085860796 0.010497463 -0.011344522 -211.93462 0 934000 -211.93462 -211.93462 0.0014846783 -7.7788726e-05 0.0034017117 0.0011301121 -211.93462 0 934010 -211.93462 -211.93462 0.0024489015 0.0022638182 0.002197985 0.0028849012 -211.93462 0 Loop time of 22.2476 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.931545741 -211.934622914 -211.934622914 Force two-norm initial, final = 0.689385 1.6036e-05 Force max component initial, final = 0.630304 9.04481e-06 Final line search alpha, max atom move = 1 9.04481e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.1 | 20.1 | 20.1 | 0.0 | 90.35 Neigh | 0.95748 | 0.95748 | 0.95748 | 0.0 | 4.30 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 1.23 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.01 Other | | 0.9147 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 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 : 934010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934010 -211.85952 -211.85952 29.845979 -74.33297 -17.429915 181.30082 -211.85952 0 934100 -211.86198 -211.86198 -1.5181271 2.3516291 0.37347325 -7.2794836 -211.86198 0 934200 -211.86203 -211.86203 -0.05410668 -1.1813344 0.0557697 0.96324468 -211.86203 0 934300 -211.86203 -211.86203 -0.11917279 -0.086479971 -0.050572014 -0.22046638 -211.86203 0 934400 -211.86203 -211.86203 -0.49932888 -0.8407059 -0.16535714 -0.49192361 -211.86203 0 934500 -211.86203 -211.86203 0.049444004 0.090231547 0.027621441 0.030479025 -211.86203 0 934600 -211.86203 -211.86203 -0.0067665347 -0.002333373 -0.01216486 -0.0058013708 -211.86203 0 934648 -211.86203 -211.86203 0.00017498949 -0.0024792188 0.0029216873 8.2499986e-05 -211.86203 0 Loop time of 20.2409 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 = -211.85951993 -211.86202685 -211.86202685 Force two-norm initial, final = 0.628817 1.21735e-05 Force max component initial, final = 0.568693 9.1662e-06 Final line search alpha, max atom move = 1 9.1662e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.151 | 18.151 | 18.151 | 0.0 | 89.67 Neigh | 1.0161 | 1.0161 | 1.0161 | 0.0 | 5.02 Comm | 0.28676 | 0.28676 | 0.28676 | 0.0 | 1.42 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.01 Other | | 0.7858 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 86 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 : 934648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934648 -211.79686 -211.79686 28.749875 -62.727621 -12.656035 161.63328 -211.79686 0 934700 -211.79869 -211.79869 -4.4745218 3.1557051 -4.9671254 -11.612145 -211.79869 0 934800 -211.79876 -211.79876 0.9182187 -0.28753726 -0.65492228 3.6971156 -211.79876 0 934900 -211.79877 -211.79877 -0.51829719 0.74798928 -0.56355218 -1.7393287 -211.79877 0 935000 -211.79878 -211.79878 1.0077127 2.1538616 -0.93580737 1.8050839 -211.79878 0 935100 -211.79878 -211.79878 -0.099769803 -0.1148424 -0.21462334 0.030156335 -211.79878 0 935200 -211.79878 -211.79878 -0.034181388 -0.011968314 -0.059077007 -0.031498844 -211.79878 0 935300 -211.79878 -211.79878 -0.10389496 -0.2119308 -0.11264052 0.012886444 -211.79878 0 935400 -211.79878 -211.79878 0.00098126523 0.0044541241 0.0016656776 -0.0031760061 -211.79878 0 935500 -211.79878 -211.79878 -0.0010167199 -0.00037035474 -0.00034546522 -0.0023343398 -211.79878 0 935600 -211.79878 -211.79878 9.6809309e-06 1.7907704e-05 4.4871778e-06 6.6479112e-06 -211.79878 0 935700 -211.79878 -211.79878 1.3655387e-07 2.2890828e-07 -2.2458032e-07 4.0533366e-07 -211.79878 0 935800 -211.79878 -211.79878 -1.0461755e-09 1.4221113e-09 -5.8364376e-10 -3.976994e-09 -211.79878 0 935884 -211.79878 -211.79878 6.8616135e-10 3.1475994e-10 6.6801276e-10 1.0757114e-09 -211.79878 0 Loop time of 39.1499 on 1 procs for 1236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.796856971 -211.798779401 -211.798779401 Force two-norm initial, final = 0.555581 6.45975e-12 Force max component initial, final = 0.507125 3.3746e-12 Final line search alpha, max atom move = 1 3.3746e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.515 | 35.515 | 35.515 | 0.0 | 90.72 Neigh | 1.3792 | 1.3792 | 1.3792 | 0.0 | 3.52 Comm | 0.55547 | 0.55547 | 0.55547 | 0.0 | 1.42 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.023117 | 0.023117 | 0.023117 | 0.0 | 0.06 Other | | 1.676 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 187 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935884 -211.74512 -211.74512 22.169003 -55.070278 -9.6999089 131.2772 -211.74512 0 935900 -211.7462 -211.7462 -19.901791 -32.907337 -8.575235 -18.222801 -211.7462 0 936000 -211.7464 -211.7464 0.014237074 -0.61038443 0.07299293 0.58010273 -211.7464 0 936100 -211.74641 -211.74641 -0.056286981 0.071746421 -0.090522861 -0.1500845 -211.74641 0 936200 -211.74641 -211.74641 -0.0075894964 -0.022855122 0.012734811 -0.012648179 -211.74641 0 936300 -211.74641 -211.74641 -6.0999465e-06 0.00019692719 -0.00023610234 2.0875306e-05 -211.74641 0 936357 -211.74641 -211.74641 2.0475736e-06 8.0583257e-06 8.1862695e-06 -1.0101874e-05 -211.74641 0 Loop time of 15.4011 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.745117652 -211.746411352 -211.746411352 Force two-norm initial, final = 0.456236 5.3191e-08 Force max component initial, final = 0.411982 3.16989e-08 Final line search alpha, max atom move = 1 3.16989e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.726 | 13.726 | 13.726 | 0.0 | 89.12 Neigh | 0.72653 | 0.72653 | 0.72653 | 0.0 | 4.72 Comm | 0.35322 | 0.35322 | 0.35322 | 0.0 | 2.29 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.5939 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 936357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936357 -211.70523 -211.70523 20.882811 -41.002232 -4.5589857 108.20965 -211.70523 0 936400 -211.70598 -211.70598 1.5303587 1.5014547 1.5769503 1.5126713 -211.70598 0 936500 -211.70603 -211.70603 -1.2199722 -0.62042585 -0.75134719 -2.2881436 -211.70603 0 936600 -211.70603 -211.70603 0.1067523 0.20426939 0.11643342 -0.0004458948 -211.70603 0 936700 -211.70603 -211.70603 -0.064845902 0.013172333 -0.22129475 0.01358471 -211.70603 0 936800 -211.70603 -211.70603 0.0058325962 0.045643741 0.0042421177 -0.03238807 -211.70603 0 936900 -211.70603 -211.70603 -0.0083424254 -0.0024872776 0.0025778058 -0.025117804 -211.70603 0 937000 -211.70603 -211.70603 -0.0057267045 -0.010565443 -0.0054232507 -0.0011914194 -211.70603 0 937100 -211.70603 -211.70603 0.0010649713 0.0013741391 -0.00019980072 0.0020205755 -211.70603 0 937200 -211.70603 -211.70603 0.0012676416 0.002301689 0.0024105255 -0.00090928969 -211.70603 0 937300 -211.70603 -211.70603 -0.00070319422 -0.00088938702 0.00079658681 -0.0020167825 -211.70603 0 937400 -211.70603 -211.70603 -0.00090964367 -0.001337752 -0.0015339736 0.00014279464 -211.70603 0 937472 -211.70603 -211.70603 2.6698409e-07 -1.5022465e-07 2.2984712e-07 7.2132979e-07 -211.70603 0 Loop time of 34.76 on 1 procs for 1115 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 = -211.705226751 -211.706025996 -211.706025996 Force two-norm initial, final = 0.369745 1.40303e-07 Force max component initial, final = 0.339653 3.61546e-08 Final line search alpha, max atom move = 0.5 1.80773e-08 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.03 | 32.03 | 32.03 | 0.0 | 92.15 Neigh | 0.60959 | 0.60959 | 0.60959 | 0.0 | 1.75 Comm | 0.61847 | 0.61847 | 0.61847 | 0.0 | 1.78 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.07 Other | | 1.478 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 937472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937472 -211.67807 -211.67807 14.056153 -29.889133 -1.6747562 73.732349 -211.67807 0 937500 -211.67842 -211.67842 -0.53072621 -0.69771643 -0.38617093 -0.50829126 -211.67842 0 937600 -211.67844 -211.67844 0.23186453 0.3022987 -0.068248506 0.4615434 -211.67844 0 937700 -211.67845 -211.67845 0.12678583 -0.12289092 0.22289756 0.28035084 -211.67845 0 937800 -211.67845 -211.67845 0.091466708 -0.027043014 0.16092386 0.14051928 -211.67845 0 937900 -211.67845 -211.67845 0.089994303 0.28936844 -0.027741929 0.0083563949 -211.67845 0 938000 -211.67845 -211.67845 0.004132552 0.0069772871 0.0043498608 0.0010705082 -211.67845 0 Loop time of 16.3132 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.678070782 -211.67844696 -211.67844696 Force two-norm initial, final = 0.254091 2.79731e-05 Force max component initial, final = 0.231474 2.19088e-05 Final line search alpha, max atom move = 1 2.19088e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.941 | 14.941 | 14.941 | 0.0 | 91.59 Neigh | 0.30165 | 0.30165 | 0.30165 | 0.0 | 1.85 Comm | 0.37449 | 0.37449 | 0.37449 | 0.0 | 2.30 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.01 Other | | 0.6949 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 938000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938000 -211.66396 -211.66396 7.4821663 -17.267619 -0.41953324 40.133651 -211.66396 0 938100 -211.66407 -211.66407 -0.87360909 -0.81801454 -0.57504714 -1.2277656 -211.66407 0 938200 -211.66407 -211.66407 0.018395549 0.096285735 -0.033953098 -0.0071459918 -211.66407 0 938300 -211.66407 -211.66407 0.0021821233 -0.0059543135 0.0061380122 0.0063626712 -211.66407 0 938355 -211.66407 -211.66407 -1.1341259e-06 -8.0227046e-07 2.6574445e-06 -5.2575517e-06 -211.66407 0 Loop time of 10.9604 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.663955418 -211.664065655 -211.664065655 Force two-norm initial, final = 0.13939 2.72939e-07 Force max component initial, final = 0.12601 5.19234e-08 Final line search alpha, max atom move = 0.5 2.59617e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.045 | 10.045 | 10.045 | 0.0 | 91.65 Neigh | 0.25619 | 0.25619 | 0.25619 | 0.0 | 2.34 Comm | 0.14434 | 0.14434 | 0.14434 | 0.0 | 1.32 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.01 Other | | 0.5136 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 938355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938355 -211.66307 -211.66307 0.075074409 -2.0603693 -0.25687724 2.5424697 -211.66307 0 938400 -211.66308 -211.66308 0.079487015 -0.088993216 -0.0020847978 0.32953906 -211.66308 0 938500 -211.66308 -211.66308 0.015960118 0.013764805 -0.040774707 0.074890256 -211.66308 0 938600 -211.66308 -211.66308 -0.12598601 -0.098416456 -0.24455318 -0.034988395 -211.66308 0 938700 -211.66308 -211.66308 -0.024801709 -0.0011059979 -0.013813713 -0.059485414 -211.66308 0 938800 -211.66308 -211.66308 -2.3091428e-05 -0.00014933771 -7.7071549e-05 0.00015713497 -211.66308 0 938900 -211.66308 -211.66308 -5.0208506e-06 0.0002082805 -0.00022642057 3.0775166e-06 -211.66308 0 939000 -211.66308 -211.66308 -3.1131785e-08 -1.1205378e-07 -2.2639864e-08 4.1298293e-08 -211.66308 0 939100 -211.66308 -211.66308 7.2475388e-08 9.9075907e-08 7.5245601e-08 4.3104655e-08 -211.66308 0 939200 -211.66308 -211.66308 7.0553118e-09 1.6153305e-08 1.3293522e-08 -8.280892e-09 -211.66308 0 939300 -211.66308 -211.66308 2.3109617e-10 -6.7499731e-10 1.5843813e-09 -2.1609548e-10 -211.66308 0 939352 -211.66308 -211.66308 6.7593701e-10 -8.1987883e-10 2.4390797e-09 4.0861013e-10 -211.66308 0 Loop time of 30.4932 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.663070973 -211.663080549 -211.663080549 Force two-norm initial, final = 0.0123018 8.36934e-12 Force max component initial, final = 0.00798321 7.65857e-12 Final line search alpha, max atom move = 1 7.65857e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.601 | 28.601 | 28.601 | 0.0 | 93.80 Neigh | 0.049619 | 0.049619 | 0.049619 | 0.0 | 0.16 Comm | 0.51967 | 0.51967 | 0.51967 | 0.0 | 1.70 Output | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.07 Modify | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 0.01 Other | | 1.3 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939352 -211.67546 -211.67546 -6.1435111 12.0281 3.4594797 -33.918113 -211.67546 0 939400 -211.67554 -211.67554 -0.21268269 -0.70923332 -0.0035961076 0.07478136 -211.67554 0 939500 -211.67554 -211.67554 0.68406622 0.48306531 0.60753952 0.96159384 -211.67554 0 939600 -211.67554 -211.67554 -0.099668779 -0.069095446 -0.2326524 0.0027415095 -211.67554 0 939700 -211.67554 -211.67554 -0.051865684 0.018881921 -0.043296527 -0.13118245 -211.67554 0 939800 -211.67554 -211.67554 0.00077975082 -0.0031751649 0.0054539541 6.0463251e-05 -211.67554 0 939900 -211.67554 -211.67554 0.00012931754 0.00012052459 0.00016997595 9.7452072e-05 -211.67554 0 939988 -211.67554 -211.67554 6.3685186e-07 1.6679536e-06 4.2104745e-08 2.0049726e-07 -211.67554 0 Loop time of 19.8246 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 = -211.675461412 -211.675543758 -211.675543758 Force two-norm initial, final = 0.115484 5.46505e-09 Force max component initial, final = 0.106501 5.23685e-09 Final line search alpha, max atom move = 1 5.23685e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.326 | 18.326 | 18.326 | 0.0 | 92.44 Neigh | 0.40023 | 0.40023 | 0.40023 | 0.0 | 2.02 Comm | 0.2058 | 0.2058 | 0.2058 | 0.0 | 1.04 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 0.8911 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 939988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939988 -211.70086 -211.70086 -11.315562 27.233546 5.430333 -66.610565 -211.70086 0 940000 -211.70111 -211.70111 1.1097634 0.68819095 6.9311908 -4.2900916 -211.70111 0 940100 -211.70117 -211.70117 0.45280122 -1.5452385 0.55318849 2.3504536 -211.70117 0 940200 -211.70118 -211.70118 0.023735257 0.060323965 0.015985552 -0.0051037463 -211.70118 0 940300 -211.70118 -211.70118 0.0044243252 0.0046904011 0.0021646552 0.0064179192 -211.70118 0 940400 -211.70118 -211.70118 0.0062275095 0.0063223154 0.005850456 0.0065097571 -211.70118 0 940500 -211.70118 -211.70118 1.3145543e-07 1.0263874e-07 1.2638871e-07 1.6533886e-07 -211.70118 0 940585 -211.70118 -211.70118 -1.2823942e-09 1.084263e-10 4.6297002e-09 -8.585309e-09 -211.70118 0 Loop time of 18.4743 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 = -211.700861964 -211.701176015 -211.701176015 Force two-norm initial, final = 0.230444 5.62101e-11 Force max component initial, final = 0.209143 2.69574e-11 Final line search alpha, max atom move = 1 2.69574e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.871 | 16.871 | 16.871 | 0.0 | 91.32 Neigh | 0.53548 | 0.53548 | 0.53548 | 0.0 | 2.90 Comm | 0.24662 | 0.24662 | 0.24662 | 0.0 | 1.33 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.12 Other | | 0.7997 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 940585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940585 -211.73892 -211.73892 -16.254231 40.195414 6.2611174 -95.219224 -211.73892 0 940600 -211.73948 -211.73948 -15.252827 -2.7882545 -11.94273 -31.027496 -211.73948 0 940700 -211.73961 -211.73961 0.022074243 0.11202262 0.12712536 -0.17292525 -211.73961 0 940800 -211.73961 -211.73961 -0.034889702 0.10049161 -0.21738112 0.012220398 -211.73961 0 940900 -211.73961 -211.73961 0.016519133 0.056374905 0.17193619 -0.1787537 -211.73961 0 941000 -211.73961 -211.73961 -0.0048683254 -0.01065261 -0.003604997 -0.00034736886 -211.73961 0 941100 -211.73961 -211.73961 0.0011343912 0.00090646052 0.0029647094 -0.00046799625 -211.73961 0 941200 -211.73961 -211.73961 0.000216078 8.6452708e-05 0.00021200992 0.00034977135 -211.73961 0 941300 -211.73961 -211.73961 5.807699e-06 -3.867654e-05 -3.8317316e-05 9.4416953e-05 -211.73961 0 941400 -211.73961 -211.73961 5.6194257e-09 4.8146374e-07 -4.188668e-07 -4.5738667e-08 -211.73961 0 941459 -211.73961 -211.73961 -5.2318301e-09 -1.3607816e-10 -3.6327681e-09 -1.1926644e-08 -211.73961 0 Loop time of 26.9408 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 = -211.738922853 -211.739614566 -211.739614566 Force two-norm initial, final = 0.330902 4.41234e-11 Force max component initial, final = 0.298939 3.74463e-11 Final line search alpha, max atom move = 1 3.74463e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.804 | 24.804 | 24.804 | 0.0 | 92.07 Neigh | 0.40354 | 0.40354 | 0.40354 | 0.0 | 1.50 Comm | 0.35499 | 0.35499 | 0.35499 | 0.0 | 1.32 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.01 Other | | 1.376 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 941459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941459 -211.78892 -211.78892 -20.689137 50.540373 10.00718 -122.61496 -211.78892 0 941500 -211.79003 -211.79003 0.36807236 1.6433995 0.012431656 -0.55161408 -211.79003 0 941600 -211.7901 -211.7901 0.31209205 0.054978878 0.75337296 0.12792432 -211.7901 0 941700 -211.7901 -211.7901 0.085975043 0.20132817 0.012793522 0.043803432 -211.7901 0 941800 -211.7901 -211.7901 0.011139444 -0.0043083578 0.024576571 0.01315012 -211.7901 0 941900 -211.7901 -211.7901 0.0098324658 0.014039186 0.0073889216 0.0080692902 -211.7901 0 942000 -211.7901 -211.7901 -2.9192867e-06 4.5342229e-05 -2.559021e-05 -2.8509879e-05 -211.7901 0 942063 -211.7901 -211.7901 1.2840108e-06 1.9601471e-06 5.6902157e-07 1.3228639e-06 -211.7901 0 Loop time of 18.8581 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.78892116 -211.790101875 -211.790101875 Force two-norm initial, final = 0.425157 1.02262e-08 Force max component initial, final = 0.38489 6.15083e-09 Final line search alpha, max atom move = 1 6.15083e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.089 | 17.089 | 17.089 | 0.0 | 90.62 Neigh | 0.58115 | 0.58115 | 0.58115 | 0.0 | 3.08 Comm | 0.29403 | 0.29403 | 0.29403 | 0.0 | 1.56 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.017542 | 0.017542 | 0.017542 | 0.0 | 0.09 Other | | 0.8765 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 942063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942063 -211.84988 -211.84988 -28.074144 56.404414 10.811475 -151.43832 -211.84988 0 942100 -211.85153 -211.85153 -2.075714 -3.4313559 -0.4448975 -2.3508887 -211.85153 0 942200 -211.85164 -211.85164 -0.54347066 -4.3092746 -1.329796 4.0086586 -211.85164 0 942300 -211.85165 -211.85165 -0.14814562 -0.92168972 0.82870337 -0.35145052 -211.85165 0 942400 -211.85166 -211.85166 0.043129469 -0.31432808 0.14437466 0.29934183 -211.85166 0 942500 -211.85166 -211.85166 0.021668589 0.055074867 -0.30342366 0.31335456 -211.85166 0 942600 -211.85166 -211.85166 -0.00012430147 -0.015287264 0.018238899 -0.0033245393 -211.85166 0 942700 -211.85166 -211.85166 0.0029640701 -0.018928253 -0.013613087 0.041433551 -211.85166 0 942800 -211.85166 -211.85166 -0.00025370867 -0.00056117228 -0.00042631113 0.00022635739 -211.85166 0 942900 -211.85166 -211.85166 -1.5139883e-05 -0.00017542656 0.00021339759 -8.3390683e-05 -211.85166 0 943000 -211.85166 -211.85166 -3.1417262e-07 -4.2222124e-06 1.7348659e-06 1.5448287e-06 -211.85166 0 943100 -211.85166 -211.85166 -9.9862187e-08 -6.8346198e-08 -1.0006992e-07 -1.3117045e-07 -211.85166 0 943200 -211.85166 -211.85166 2.8410393e-09 8.9487857e-09 -1.3383738e-08 1.295807e-08 -211.85166 0 943274 -211.85166 -211.85166 -2.5025477e-10 2.3892243e-11 -1.8628728e-10 -5.8836928e-10 -211.85166 0 Loop time of 38.3387 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.849882793 -211.851656807 -211.851656807 Force two-norm initial, final = 0.517592 3.19073e-12 Force max component initial, final = 0.475278 1.84678e-12 Final line search alpha, max atom move = 1 1.84678e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.494 | 34.494 | 34.494 | 0.0 | 89.97 Neigh | 1.6147 | 1.6147 | 1.6147 | 0.0 | 4.21 Comm | 0.59299 | 0.59299 | 0.59299 | 0.0 | 1.55 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0026603 | 0.0026603 | 0.0026603 | 0.0 | 0.01 Other | | 1.634 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 170 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 : 943274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943274 -211.92052 -211.92052 -31.649896 65.048406 13.273613 -173.27171 -211.92052 0 943300 -211.92258 -211.92258 36.693606 44.741845 35.434873 29.904099 -211.92258 0 943400 -211.92287 -211.92287 0.29919594 0.15173472 0.10418667 0.64166643 -211.92287 0 943500 -211.92287 -211.92287 0.27613402 0.80291091 0.49651172 -0.47102057 -211.92287 0 943600 -211.92287 -211.92287 0.45065442 0.64831322 0.66871558 0.034934455 -211.92287 0 943700 -211.92287 -211.92287 -0.0012857638 0.019986806 -0.0078612512 -0.015982846 -211.92287 0 943800 -211.92287 -211.92287 2.6900166e-05 -0.001384724 -0.0033449678 0.0048103923 -211.92287 0 943900 -211.92287 -211.92287 4.5944249e-07 2.2250166e-05 -6.6036043e-06 -1.4268234e-05 -211.92287 0 944000 -211.92287 -211.92287 -1.5900767e-08 1.6923514e-06 -1.6651985e-06 -7.4855197e-08 -211.92287 0 944055 -211.92287 -211.92287 -1.4852287e-09 9.9247936e-09 -9.1430028e-09 -5.2374768e-09 -211.92287 0 Loop time of 24.3114 on 1 procs for 781 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 = -211.920520022 -211.922871711 -211.922871711 Force two-norm initial, final = 0.592854 3.15566e-10 Force max component initial, final = 0.543671 8.38404e-11 Final line search alpha, max atom move = 0.5 4.19202e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.595 | 22.595 | 22.595 | 0.0 | 92.94 Neigh | 0.38996 | 0.38996 | 0.38996 | 0.0 | 1.60 Comm | 0.41682 | 0.41682 | 0.41682 | 0.0 | 1.71 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.09 Other | | 0.887 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 944055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944055 -211.99883 -211.99883 -33.805736 67.86634 20.769513 -190.05306 -211.99883 0 944100 -212.0015 -212.0015 -1.0679298 -9.352775 22.776717 -16.627731 -212.0015 0 944200 -212.0017 -212.0017 0.72704422 -0.88089266 5.5354432 -2.4734179 -212.0017 0 944300 -212.0017 -212.0017 -0.27880953 -0.25810768 0.32867516 -0.90699606 -212.0017 0 944400 -212.0017 -212.0017 -0.15084042 -0.17828099 0.16428593 -0.43852618 -212.0017 0 944500 -212.0017 -212.0017 -0.17421148 -0.071086871 -0.28165812 -0.16988943 -212.0017 0 944600 -212.0017 -212.0017 -0.0034460791 -0.033224007 0.0019513699 0.020934399 -212.0017 0 944700 -212.0017 -212.0017 -0.0016886591 0.0020016572 -0.0029214772 -0.0041461572 -212.0017 0 944800 -212.0017 -212.0017 -0.00018829106 -0.00018423158 -0.00019978827 -0.00018085333 -212.0017 0 944900 -212.0017 -212.0017 4.3363042e-07 1.58435e-06 -6.1761922e-07 3.3416048e-07 -212.0017 0 945000 -212.0017 -212.0017 1.5881026e-06 5.5320882e-06 -1.8151579e-06 1.0473776e-06 -212.0017 0 945081 -212.0017 -212.0017 1.5743947e-07 4.743416e-08 -5.0040225e-09 4.2988827e-07 -212.0017 0 Loop time of 32.4494 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.99882808 -212.001699661 -212.001699661 Force two-norm initial, final = 0.648136 1.44962e-09 Force max component initial, final = 0.596169 1.34877e-09 Final line search alpha, max atom move = 1 1.34877e-09 Iterations, force evaluations = 1026 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.108 | 29.108 | 29.108 | 0.0 | 89.70 Neigh | 1.3517 | 1.3517 | 1.3517 | 0.0 | 4.17 Comm | 0.59456 | 0.59456 | 0.59456 | 0.0 | 1.83 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.01 Other | | 1.392 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 136 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 : 945081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945081 -212.08231 -212.08231 -34.78261 66.049837 26.593249 -196.99092 -212.08231 0 945100 -212.08496 -212.08496 -3.2849886 -17.773151 -3.1324421 11.050627 -212.08496 0 945200 -212.08549 -212.08549 2.9437992 13.58256 0.80180768 -5.55297 -212.08549 0 945300 -212.08555 -212.08555 -0.072072726 0.2201403 -0.4288879 -0.007470578 -212.08555 0 945400 -212.08555 -212.08555 -0.054914681 -0.028700546 0.11049497 -0.24653846 -212.08555 0 945500 -212.08555 -212.08555 -0.0021153827 -0.00058980457 0.00083445559 -0.0065907991 -212.08555 0 945600 -212.08555 -212.08555 -0.001348914 0.00070135653 -0.0047197098 -2.8388576e-05 -212.08555 0 945700 -212.08555 -212.08555 -0.00044673073 -0.00048001109 -0.00053969165 -0.00032048947 -212.08555 0 945800 -212.08555 -212.08555 3.2903102e-07 -1.4697296e-05 -1.6394193e-05 3.2078583e-05 -212.08555 0 945900 -212.08555 -212.08555 -3.1163217e-09 5.230045e-09 -3.2899624e-08 1.8320614e-08 -212.08555 0 946000 -212.08555 -212.08555 1.2866141e-08 2.4020907e-08 1.5071182e-08 -4.9366548e-10 -212.08555 0 946100 -212.08555 -212.08555 -1.3559569e-09 1.7642545e-10 -5.6537719e-09 1.4094757e-09 -212.08555 0 946178 -212.08555 -212.08555 -4.0912023e-10 -6.4739772e-10 -3.2415627e-11 -5.4754733e-10 -212.08555 0 Loop time of 34.5412 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.08231051 -212.08555055 -212.08555055 Force two-norm initial, final = 0.669555 3.07692e-12 Force max component initial, final = 0.617762 2.02913e-12 Final line search alpha, max atom move = 1 2.02913e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.514 | 31.514 | 31.514 | 0.0 | 91.24 Neigh | 0.95628 | 0.95628 | 0.95628 | 0.0 | 2.77 Comm | 0.48084 | 0.48084 | 0.48084 | 0.0 | 1.39 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.022818 | 0.022818 | 0.022818 | 0.0 | 0.07 Other | | 1.567 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 946178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946178 -212.16782 -212.16782 -33.598193 60.534074 33.489431 -194.81808 -212.16782 0 946200 -212.17075 -212.17075 -9.4217825 -10.59118 14.903212 -32.57738 -212.17075 0 946300 -212.17117 -212.17117 0.59868684 0.34303738 2.3963067 -0.94328355 -212.17117 0 946400 -212.17119 -212.17119 -0.50188361 -0.23694568 -0.66752691 -0.60117823 -212.17119 0 946500 -212.17119 -212.17119 0.63576979 0.36166804 0.7238085 0.82183283 -212.17119 0 946600 -212.1712 -212.1712 0.011694701 -0.020481537 -0.21396378 0.26952942 -212.1712 0 946700 -212.1712 -212.1712 0.053258389 0.038871553 0.07894005 0.041963563 -212.1712 0 946800 -212.1712 -212.1712 0.0045843095 0.0030666183 -0.0049553101 0.01564162 -212.1712 0 946900 -212.1712 -212.1712 2.2112739e-05 0.00022182681 0.00026519288 -0.00042068148 -212.1712 0 947000 -212.1712 -212.1712 -2.2216598e-07 -2.5748654e-07 -3.0443161e-07 -1.0457978e-07 -212.1712 0 947043 -212.1712 -212.1712 -1.4203267e-09 5.4360199e-09 -5.0612187e-09 -4.6357813e-09 -212.1712 0 Loop time of 27.5927 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 = -212.167824642 -212.171195726 -212.171195726 Force two-norm initial, final = 0.661381 1.7338e-10 Force max component initial, final = 0.610776 3.63493e-11 Final line search alpha, max atom move = 1 3.63493e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.815 | 24.815 | 24.815 | 0.0 | 89.93 Neigh | 0.93908 | 0.93908 | 0.93908 | 0.0 | 3.40 Comm | 0.48921 | 0.48921 | 0.48921 | 0.0 | 1.77 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.001863 | 0.001863 | 0.001863 | 0.0 | 0.01 Other | | 1.347 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947043 -212.25165 -212.25165 -32.440501 48.74576 41.239589 -187.30685 -212.25165 0 947100 -212.25469 -212.25469 1.7913513 -1.836619 10.38052 -3.1698466 -212.25469 0 947200 -212.25485 -212.25485 0.4626501 0.89867756 1.1107827 -0.62150998 -212.25485 0 947300 -212.25486 -212.25486 -0.022685595 0.045035143 -0.16154707 0.048455144 -212.25486 0 947400 -212.25486 -212.25486 0.028364556 0.10900149 -0.13393416 0.11002634 -212.25486 0 947500 -212.25486 -212.25486 -0.0062584271 -0.0017888463 -0.013069545 -0.0039168896 -212.25486 0 947600 -212.25486 -212.25486 0.00056792473 0.00063615977 0.00049003159 0.00057758281 -212.25486 0 947700 -212.25486 -212.25486 -0.00062017499 -0.0010940724 -0.00071544674 -5.1005884e-05 -212.25486 0 947749 -212.25486 -212.25486 1.7245353e-06 1.6310604e-06 1.8018803e-06 1.7406652e-06 -212.25486 0 Loop time of 22.7052 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 = -212.251648136 -212.25486153 -212.25486153 Force two-norm initial, final = 0.633332 6.35666e-08 Force max component initial, final = 0.587065 1.60589e-08 Final line search alpha, max atom move = 0.5 8.02945e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.921 | 19.921 | 19.921 | 0.0 | 87.74 Neigh | 1.1664 | 1.1664 | 1.1664 | 0.0 | 5.14 Comm | 0.60301 | 0.60301 | 0.60301 | 0.0 | 2.66 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.01 Other | | 1.013 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947749 -212.32961 -212.32961 -30.027718 31.499342 50.417459 -171.99995 -212.32961 0 947800 -212.33218 -212.33218 -3.327584 11.818092 -10.305229 -11.495615 -212.33218 0 947900 -212.33239 -212.33239 1.2355317 1.1499904 1.3113364 1.2452684 -212.33239 0 948000 -212.3324 -212.3324 -0.79862339 -1.2762154 -0.32737776 -0.79227701 -212.3324 0 948100 -212.3324 -212.3324 0.030369409 0.13884032 0.067839231 -0.11557133 -212.3324 0 948200 -212.3324 -212.3324 -0.0045301779 -0.00026916645 -0.042322565 0.029001198 -212.3324 0 948300 -212.3324 -212.3324 -0.0037344395 -0.0023536112 0.0086701006 -0.017519808 -212.3324 0 948400 -212.3324 -212.3324 -0.0024978196 -0.0018116348 -0.0015705348 -0.0041112892 -212.3324 0 948487 -212.3324 -212.3324 1.9907309e-07 -5.7140852e-06 4.8321987e-06 1.4791058e-06 -212.3324 0 Loop time of 23.44 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 = -212.329613854 -212.332402616 -212.332402616 Force two-norm initial, final = 0.582377 2.1298e-07 Force max component initial, final = 0.538951 4.49846e-08 Final line search alpha, max atom move = 1 4.49846e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.146 | 21.146 | 21.146 | 0.0 | 90.21 Neigh | 0.92173 | 0.92173 | 0.92173 | 0.0 | 3.93 Comm | 0.36329 | 0.36329 | 0.36329 | 0.0 | 1.55 Output | 0.016606 | 0.016606 | 0.016606 | 0.0 | 0.07 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.01 Other | | 0.9911 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 125 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 : 948487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948487 -212.39752 -212.39752 -26.006322 10.215909 60.827942 -149.06282 -212.39752 0 948500 -212.399 -212.399 -12.922282 -22.637919 -21.726204 5.5972762 -212.399 0 948600 -212.39954 -212.39954 -6.137783 -3.8297533 -7.1982768 -7.385319 -212.39954 0 948700 -212.39963 -212.39963 -0.22827337 0.060313127 -0.0017502992 -0.74338294 -212.39963 0 948800 -212.39964 -212.39964 -0.18957933 0.14996315 -1.092941 0.3742399 -212.39964 0 948900 -212.39964 -212.39964 -0.1949422 -0.19772994 0.70687791 -1.0939746 -212.39964 0 949000 -212.39964 -212.39964 -0.0044472078 -0.0081993966 -0.012223165 0.0070809387 -212.39964 0 949100 -212.39964 -212.39964 -0.00023151174 -0.00067475324 -0.00081453984 0.00079475786 -212.39964 0 949200 -212.39964 -212.39964 0.00016076425 0.00021010095 0.00031610958 -4.3917792e-05 -212.39964 0 949300 -212.39964 -212.39964 7.9991617e-07 -1.7166034e-06 -1.1932875e-07 4.2356807e-06 -212.39964 0 949400 -212.39964 -212.39964 -7.710562e-07 -6.0615117e-07 -1.6960308e-07 -1.5374144e-06 -212.39964 0 949417 -212.39964 -212.39964 -5.0004386e-08 -5.3307158e-08 -4.506941e-08 -5.163659e-08 -212.39964 0 Loop time of 30.216 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397521189 -212.399638741 -212.399638741 Force two-norm initial, final = 0.515678 3.54843e-10 Force max component initial, final = 0.466974 1.66953e-10 Final line search alpha, max atom move = 1 1.66953e-10 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.521 | 26.521 | 26.521 | 0.0 | 87.77 Neigh | 1.9207 | 1.9207 | 1.9207 | 0.0 | 6.36 Comm | 0.53293 | 0.53293 | 0.53293 | 0.0 | 1.76 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.07 Other | | 1.219 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 216 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 : 949417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949417 -212.45176 -212.45176 -17.23212 -10.318213 70.179775 -111.55792 -212.45176 0 949500 -212.45305 -212.45305 -0.11347047 -3.3208278 -0.20083543 3.1812519 -212.45305 0 949600 -212.45307 -212.45307 -0.22273254 -0.032158702 0.25213271 -0.88817162 -212.45307 0 949700 -212.45307 -212.45307 -0.37466422 -1.0028715 -0.20231604 0.081194857 -212.45307 0 949800 -212.45307 -212.45307 -0.2361077 -0.16687381 -0.48083912 -0.060610182 -212.45307 0 949900 -212.45307 -212.45307 -0.034434354 -0.057630534 0.032423814 -0.078096341 -212.45307 0 950000 -212.45307 -212.45307 -0.0018096936 -0.0010610583 -0.0076193452 0.0032513226 -212.45307 0 950100 -212.45307 -212.45307 -0.0002340537 -0.00044563874 -0.00024103056 -1.5491816e-05 -212.45307 0 950163 -212.45307 -212.45307 1.0702196e-05 6.3581531e-06 1.5880136e-05 9.8682975e-06 -212.45307 0 Loop time of 23.2812 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.451762172 -212.453072148 -212.453072148 Force two-norm initial, final = 0.421995 5.4379e-07 Force max component initial, final = 0.349417 1.23899e-07 Final line search alpha, max atom move = 0.5 6.19496e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.193 | 21.193 | 21.193 | 0.0 | 91.03 Neigh | 0.66235 | 0.66235 | 0.66235 | 0.0 | 2.85 Comm | 0.31734 | 0.31734 | 0.31734 | 0.0 | 1.36 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.09 Other | | 1.087 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950163 -212.48966 -212.48966 -14.46362 -37.276644 76.964239 -83.078454 -212.48966 0 950200 -212.49028 -212.49028 -5.8843558 -2.7947506 1.8985562 -16.756873 -212.49028 0 950300 -212.49036 -212.49036 -0.0098255301 -0.29069742 -0.40446099 0.66568182 -212.49036 0 950400 -212.49037 -212.49037 0.13592066 0.15469862 -0.017537414 0.27060076 -212.49037 0 950500 -212.49037 -212.49037 -0.19609313 -0.25315132 -0.12032029 -0.21480777 -212.49037 0 950600 -212.49037 -212.49037 0.011545337 0.0072246915 0.0064432342 0.020968084 -212.49037 0 950700 -212.49037 -212.49037 0.0032480541 0.011932197 0.00019912759 -0.0023871621 -212.49037 0 950800 -212.49037 -212.49037 0.00010354413 0.00018833088 -0.00028935749 0.000411659 -212.49037 0 950900 -212.49037 -212.49037 5.2765749e-06 -9.5071103e-07 -1.7256329e-06 1.8506069e-05 -212.49037 0 950906 -212.49037 -212.49037 9.5644663e-09 5.0705163e-07 -4.2730406e-07 -5.1054166e-08 -212.49037 0 Loop time of 23.4825 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 = -212.489657666 -212.490366247 -212.490366247 Force two-norm initial, final = 0.377763 1.17099e-08 Force max component initial, final = 0.260185 3.44142e-09 Final line search alpha, max atom move = 1 3.44142e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.275 | 21.275 | 21.275 | 0.0 | 90.60 Neigh | 0.92054 | 0.92054 | 0.92054 | 0.0 | 3.92 Comm | 0.40639 | 0.40639 | 0.40639 | 0.0 | 1.73 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.01 Other | | 0.8785 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 950906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950906 -212.51056 -212.51056 -2.4194406 -52.314144 84.515088 -39.459265 -212.51056 0 951000 -212.51081 -212.51081 -1.1344928 -1.8549679 -0.32465851 -1.223852 -212.51081 0 951100 -212.51081 -212.51081 0.037366052 0.022577299 0.011107779 0.078413078 -212.51081 0 951200 -212.51081 -212.51081 0.0099427387 -0.0063873824 0.018318638 0.01789696 -212.51081 0 951300 -212.51081 -212.51081 0.0075333602 -0.0060198559 -0.035766582 0.064386519 -212.51081 0 951400 -212.51081 -212.51081 -0.00027130746 -0.00054523894 2.8177564e-05 -0.00029686101 -212.51081 0 951500 -212.51081 -212.51081 -4.3391802e-06 -3.0856229e-06 -4.7345825e-06 -5.1973354e-06 -212.51081 0 951600 -212.51081 -212.51081 -3.7799952e-08 -1.4695454e-07 -1.1719389e-07 1.5074858e-07 -212.51081 0 951700 -212.51081 -212.51081 -2.702962e-08 -2.7750825e-08 4.4970228e-09 -5.7835059e-08 -212.51081 0 951800 -212.51081 -212.51081 5.5768825e-10 7.5280624e-10 -1.2963917e-09 2.2166502e-09 -212.51081 0 951883 -212.51081 -212.51081 2.1386207e-09 1.7169865e-09 -1.0724557e-09 5.7713314e-09 -212.51081 0 Loop time of 29.9367 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.51055949 -212.510806936 -212.510806936 Force two-norm initial, final = 0.336343 1.96134e-11 Force max component initial, final = 0.26466 1.8075e-11 Final line search alpha, max atom move = 1 1.8075e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.138 | 28.138 | 28.138 | 0.0 | 93.99 Neigh | 0.20526 | 0.20526 | 0.20526 | 0.0 | 0.69 Comm | 0.50744 | 0.50744 | 0.50744 | 0.0 | 1.70 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.01 Other | | 1.083 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951883 -212.51544 -212.51544 -2.0235568 -77.941393 82.228036 -10.357314 -212.51544 0 951900 -212.51554 -212.51554 -0.13348326 2.6588124 -4.9345465 1.8752844 -212.51554 0 952000 -212.51555 -212.51555 0.045923581 0.04161499 0.05254343 0.043612322 -212.51555 0 952100 -212.51555 -212.51555 0.040585518 -0.058022646 0.10924518 0.070534022 -212.51555 0 952200 -212.51555 -212.51555 0.01075255 0.01249916 0.010287951 0.0094705377 -212.51555 0 952300 -212.51555 -212.51555 -0.0064403159 -0.0044432728 -0.010302351 -0.0045753234 -212.51555 0 952400 -212.51555 -212.51555 0.00034517021 -0.0039199259 0.0036774239 0.0012780127 -212.51555 0 952429 -212.51555 -212.51555 -3.3815038e-05 0.00022751907 -9.1860898e-05 -0.00023710328 -212.51555 0 Loop time of 16.6205 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 = -212.515439145 -212.515548246 -212.515548246 Force two-norm initial, final = 0.356393 1.11198e-06 Force max component initial, final = 0.257494 7.42493e-07 Final line search alpha, max atom move = 1 7.42493e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 92.77 Neigh | 0.17763 | 0.17763 | 0.17763 | 0.0 | 1.07 Comm | 0.23082 | 0.23082 | 0.23082 | 0.0 | 1.39 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.01 Other | | 0.7917 | | | 4.76 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: 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 : 952429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952429 -212.50699 -212.50699 1.3858054 -93.723339 80.954109 16.926646 -212.50699 0 952500 -212.50713 -212.50713 0.27814102 0.40660524 0.42772598 9.186093e-05 -212.50713 0 952600 -212.50713 -212.50713 -0.060294965 0.14205045 -0.25082883 -0.072106518 -212.50713 0 952700 -212.50713 -212.50713 -0.0066923779 -0.042966159 0.010103378 0.012785647 -212.50713 0 952800 -212.50713 -212.50713 0.0079816569 0.0070722078 0.0075076849 0.009365078 -212.50713 0 952900 -212.50713 -212.50713 -2.0352748e-05 -8.8284428e-05 0.00020058973 -0.00017336354 -212.50713 0 953000 -212.50713 -212.50713 6.1962035e-08 4.9349191e-07 -2.3698398e-07 -7.0621821e-08 -212.50713 0 953004 -212.50713 -212.50713 -8.0456867e-08 3.274919e-07 -1.8295705e-07 -3.8590546e-07 -212.50713 0 Loop time of 17.531 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.506986714 -212.507128246 -212.507128246 Force two-norm initial, final = 0.391656 6.25214e-09 Force max component initial, final = 0.293487 1.53846e-09 Final line search alpha, max atom move = 1 1.53846e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.365 | 16.365 | 16.365 | 0.0 | 93.35 Neigh | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.73 Comm | 0.36838 | 0.36838 | 0.36838 | 0.0 | 2.10 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.01 Other | | 0.6675 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 : 953004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953004 -212.48929 -212.48929 3.3252576 -101.31457 75.545179 35.745162 -212.48929 0 953100 -212.48954 -212.48954 -0.56788729 0.48062499 -1.878757 -0.30552989 -212.48954 0 953200 -212.48954 -212.48954 0.11129675 0.22733218 0.037633604 0.068924456 -212.48954 0 953300 -212.48954 -212.48954 -0.0052793044 -0.0065516181 -0.0025886543 -0.0066976407 -212.48954 0 953400 -212.48954 -212.48954 -2.4287456e-06 -9.9232921e-05 -3.3950292e-05 0.00012589698 -212.48954 0 953500 -212.48954 -212.48954 -3.0597247e-08 1.5107005e-07 -1.228089e-07 -1.200529e-07 -212.48954 0 953600 -212.48954 -212.48954 5.0874348e-09 7.1432156e-09 4.3044949e-09 3.8145938e-09 -212.48954 0 953700 -212.48954 -212.48954 1.2792836e-09 -2.3272052e-09 -2.9231732e-09 9.0882291e-09 -212.48954 0 953733 -212.48954 -212.48954 -4.6932014e-09 -1.0475746e-09 -6.7975332e-09 -6.2344965e-09 -212.48954 0 Loop time of 22.6391 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 = -212.489293434 -212.489537087 -212.489537087 Force two-norm initial, final = 0.412175 3.09174e-11 Force max component initial, final = 0.317261 2.12792e-11 Final line search alpha, max atom move = 1 2.12792e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.038 | 21.038 | 21.038 | 0.0 | 92.93 Neigh | 0.38098 | 0.38098 | 0.38098 | 0.0 | 1.68 Comm | 0.40049 | 0.40049 | 0.40049 | 0.0 | 1.77 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.10 Other | | 0.7975 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 953733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953733 -212.46646 -212.46646 6.2958169 -96.98076 68.217689 47.650522 -212.46646 0 953800 -212.46678 -212.46678 -0.36308149 1.0275771 -0.69837703 -1.4184445 -212.46678 0 953900 -212.46678 -212.46678 0.15109393 0.24732323 -0.035959348 0.24191792 -212.46678 0 954000 -212.46678 -212.46678 0.076827774 0.22968078 0.15612704 -0.1553245 -212.46678 0 954100 -212.46678 -212.46678 -0.33135869 -0.49856146 -0.10915363 -0.386361 -212.46678 0 954200 -212.46678 -212.46678 0.012748878 0.016722373 0.025524503 -0.0040002427 -212.46678 0 954300 -212.46678 -212.46678 -0.015885606 0.0052946498 0.0053639843 -0.058315452 -212.46678 0 954400 -212.46678 -212.46678 -0.0028506882 -0.0032949254 -0.0033401358 -0.0019170032 -212.46678 0 954439 -212.46678 -212.46678 1.4123271e-05 0.00065611475 -0.00066522107 5.147613e-05 -212.46678 0 Loop time of 21.8494 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.466457256 -212.466782749 -212.466782749 Force two-norm initial, final = 0.401734 5.64824e-06 Force max component initial, final = 0.303696 2.08261e-06 Final line search alpha, max atom move = 0.5 1.04131e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.973 | 19.973 | 19.973 | 0.0 | 91.41 Neigh | 0.5415 | 0.5415 | 0.5415 | 0.0 | 2.48 Comm | 0.41079 | 0.41079 | 0.41079 | 0.0 | 1.88 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.01 Other | | 0.9227 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 954439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954439 -212.44242 -212.44242 6.3772066 -83.932732 56.111859 46.952492 -212.44242 0 954500 -212.44273 -212.44273 -3.6567606 -4.1600684 -5.5378366 -1.2723769 -212.44273 0 954600 -212.44273 -212.44273 0.07381067 -0.01492643 0.1213919 0.11496654 -212.44273 0 954700 -212.44273 -212.44273 0.14794389 0.13510722 0.2640588 0.044665645 -212.44273 0 954800 -212.44273 -212.44273 -0.032825465 -0.046078587 -0.02376955 -0.028628258 -212.44273 0 954900 -212.44273 -212.44273 0.0016076225 0.0019650099 0.0015927942 0.0012650632 -212.44273 0 955000 -212.44273 -212.44273 -0.0019744963 -0.0026785303 -0.002936691 -0.00030826774 -212.44273 0 955100 -212.44273 -212.44273 -0.0001638867 -0.00081724281 -0.00044801254 0.00077359526 -212.44273 0 955193 -212.44273 -212.44273 0.00070763782 0.0030360043 0.0040520194 -0.0049651102 -212.44273 0 Loop time of 23.4382 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 = -212.442416501 -212.442731832 -212.442731832 Force two-norm initial, final = 0.350723 2.23033e-05 Force max component initial, final = 0.262848 1.55475e-05 Final line search alpha, max atom move = 1 1.55475e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.337 | 21.337 | 21.337 | 0.0 | 91.03 Neigh | 0.64857 | 0.64857 | 0.64857 | 0.0 | 2.77 Comm | 0.45512 | 0.45512 | 0.45512 | 0.0 | 1.94 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.01 Other | | 0.9956 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 955193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955193 -212.4202 -212.4202 8.3823105 -71.427358 46.72664 49.847649 -212.4202 0 955200 -212.4204 -212.4204 0.68704459 3.0610655 -2.0871889 1.0872572 -212.4204 0 955300 -212.42048 -212.42048 -0.10469837 -1.216004 0.029866793 0.87204213 -212.42048 0 955400 -212.42048 -212.42048 0.17535533 0.14783839 0.12214644 0.25608116 -212.42048 0 955500 -212.42048 -212.42048 0.19483846 0.25048916 0.061168606 0.27285761 -212.42048 0 955600 -212.42048 -212.42048 0.013434963 0.0043971487 0.020137677 0.015770062 -212.42048 0 955700 -212.42048 -212.42048 -0.00038313348 0.00025770972 -0.00054224228 -0.00086486788 -212.42048 0 955800 -212.42048 -212.42048 4.1903121e-05 1.5680089e-05 6.6662236e-05 4.3367038e-05 -212.42048 0 955900 -212.42048 -212.42048 2.5625133e-08 -4.4465109e-08 -2.9782578e-08 1.5112309e-07 -212.42048 0 956000 -212.42048 -212.42048 4.6778925e-11 1.1529829e-09 9.9390395e-10 -2.0065501e-09 -212.42048 0 956088 -212.42048 -212.42048 7.8129608e-09 3.6182544e-09 2.2066411e-09 1.7613987e-08 -212.42048 0 Loop time of 27.4827 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420202954 -212.420477126 -212.420477126 Force two-norm initial, final = 0.311539 5.69933e-11 Force max component initial, final = 0.223696 5.51584e-11 Final line search alpha, max atom move = 1 5.51584e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.598 | 25.598 | 25.598 | 0.0 | 93.14 Neigh | 0.29735 | 0.29735 | 0.29735 | 0.0 | 1.08 Comm | 0.35848 | 0.35848 | 0.35848 | 0.0 | 1.30 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.08 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.01 Other | | 1.206 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 956088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956088 -212.40237 -212.40237 4.2399512 -54.905313 32.835431 34.789736 -212.40237 0 956100 -212.40251 -212.40251 0.098213679 2.8955809 -1.9554952 -0.64544459 -212.40251 0 956200 -212.40254 -212.40254 0.19951126 0.6209854 0.033189549 -0.055641163 -212.40254 0 956300 -212.40254 -212.40254 -0.0812094 0.022561088 -0.018125957 -0.24806333 -212.40254 0 956400 -212.40254 -212.40254 0.024089243 0.06823636 -0.046625379 0.050656748 -212.40254 0 956500 -212.40254 -212.40254 0.0005242882 -0.0014925964 0.014633287 -0.011567826 -212.40254 0 956600 -212.40254 -212.40254 0.00085111759 0.00078908091 -0.0039943416 0.0057586134 -212.40254 0 956700 -212.40254 -212.40254 -1.4981363e-05 -4.5428625e-05 -1.2898121e-05 1.3382657e-05 -212.40254 0 956800 -212.40254 -212.40254 -7.5545815e-07 -7.4634332e-07 -7.3872439e-07 -7.8130673e-07 -212.40254 0 956900 -212.40254 -212.40254 1.1314052e-09 1.0269077e-09 1.7589448e-09 6.0836315e-10 -212.40254 0 957000 -212.40254 -212.40254 1.3059389e-09 2.3698e-09 2.2778577e-09 -7.2984106e-10 -212.40254 0 957030 -212.40254 -212.40254 -1.0317245e-09 -9.895182e-10 2.802337e-10 -2.3858891e-09 -212.40254 0 Loop time of 28.9412 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402374936 -212.402538384 -212.402538384 Force two-norm initial, final = 0.229775 9.14145e-12 Force max component initial, final = 0.171961 7.47198e-12 Final line search alpha, max atom move = 1 7.47198e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.969 | 26.969 | 26.969 | 0.0 | 93.19 Neigh | 0.23416 | 0.23416 | 0.23416 | 0.0 | 0.81 Comm | 0.53737 | 0.53737 | 0.53737 | 0.0 | 1.86 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.07 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.01 Other | | 1.177 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 957030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957030 -212.3908 -212.3908 3.864523 -30.256331 19.768665 22.081234 -212.3908 0 957100 -212.39086 -212.39086 0.43595486 1.175777 -0.32786894 0.45995651 -212.39086 0 957200 -212.39086 -212.39086 0.14885398 0.27267315 0.099693438 0.074195362 -212.39086 0 957300 -212.39086 -212.39086 -0.015316358 0.0072936859 -0.098789182 0.045546422 -212.39086 0 957400 -212.39086 -212.39086 0.15556008 0.093998015 0.33533471 0.037347522 -212.39086 0 957500 -212.39086 -212.39086 0.0082230353 0.0034570316 0.021623856 -0.00041178181 -212.39086 0 957600 -212.39086 -212.39086 0.00027934345 0.00029799787 0.00063607698 -9.6044513e-05 -212.39086 0 957700 -212.39086 -212.39086 -8.487121e-06 3.7952673e-05 -1.373638e-05 -4.9677656e-05 -212.39086 0 957768 -212.39086 -212.39086 4.4632091e-07 6.0603861e-07 4.8674229e-07 2.4618182e-07 -212.39086 0 Loop time of 22.6923 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.390796864 -212.390862965 -212.390862965 Force two-norm initial, final = 0.133929 2.45769e-08 Force max component initial, final = 0.0947646 5.3411e-09 Final line search alpha, max atom move = 0.5 2.67055e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.067 | 21.067 | 21.067 | 0.0 | 92.84 Neigh | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.61 Comm | 0.43416 | 0.43416 | 0.43416 | 0.0 | 1.91 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.01 Other | | 1.049 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 957768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957768 -212.38665 -212.38665 4.0838552 -10.148418 8.104672 14.295312 -212.38665 0 957800 -212.38666 -212.38666 0.1745127 0.25232527 -0.037473338 0.30868617 -212.38666 0 957900 -212.38666 -212.38666 0.23264669 0.20031137 0.36433684 0.13329187 -212.38666 0 958000 -212.38666 -212.38666 0.18563745 0.12025948 -0.0005131322 0.43716601 -212.38666 0 958100 -212.38666 -212.38666 0.11653935 0.14492132 -0.051865488 0.25656223 -212.38666 0 958200 -212.38666 -212.38666 0.034020724 0.025014089 0.015530936 0.061517146 -212.38666 0 958300 -212.38666 -212.38666 0.00063737407 3.1537445e-05 0.00020038113 0.0016802036 -212.38666 0 958400 -212.38666 -212.38666 0.00016818407 -0.00025553667 0.00042949962 0.00033058925 -212.38666 0 958500 -212.38666 -212.38666 -0.00030982687 -0.00034148371 -0.00028456826 -0.00030342864 -212.38666 0 958600 -212.38666 -212.38666 1.8786813e-07 2.5798218e-07 2.4981713e-07 5.5805067e-08 -212.38666 0 958625 -212.38666 -212.38666 -2.2315809e-07 -2.3938699e-07 -1.9251717e-07 -2.3757011e-07 -212.38666 0 Loop time of 25.9049 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.38664694 -212.38666111 -212.38666111 Force two-norm initial, final = 0.0609981 1.24189e-09 Force max component initial, final = 0.0447749 7.49842e-10 Final line search alpha, max atom move = 1 7.49842e-10 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.523 | 24.523 | 24.523 | 0.0 | 94.66 Neigh | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 0.01 Comm | 0.32762 | 0.32762 | 0.32762 | 0.0 | 1.26 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 0.01 Other | | 1.05 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 958625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958625 -212.39027 -212.39027 -3.2050722 8.6322248 -6.9533366 -11.294105 -212.39027 0 958700 -212.39028 -212.39028 -0.35501042 -0.38764815 -0.1476379 -0.5297452 -212.39028 0 958800 -212.39028 -212.39028 -0.013085995 -0.0062437603 -0.0011609199 -0.031853306 -212.39028 0 958900 -212.39028 -212.39028 0.010293063 0.022659308 0.0040292452 0.0041906359 -212.39028 0 959000 -212.39028 -212.39028 0.018343704 0.01697063 0.018346716 0.019713765 -212.39028 0 959100 -212.39028 -212.39028 0.00010127445 0.00013373334 0.00010236951 6.7720493e-05 -212.39028 0 959200 -212.39028 -212.39028 1.1062812e-07 1.9207109e-06 -1.4728289e-06 -1.1599765e-07 -212.39028 0 959270 -212.39028 -212.39028 -8.2489369e-09 -1.7105712e-08 -1.8514168e-08 1.087307e-08 -212.39028 0 Loop time of 19.6 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.390266993 -212.390276306 -212.390276306 Force two-norm initial, final = 0.0499784 1.01619e-10 Force max component initial, final = 0.0353756 5.79906e-11 Final line search alpha, max atom move = 1 5.79906e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 93.43 Neigh | 0.0057261 | 0.0057261 | 0.0057261 | 0.0 | 0.03 Comm | 0.40086 | 0.40086 | 0.40086 | 0.0 | 2.05 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.01 Other | | 0.8788 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959270 -212.40133 -212.40133 -3.3151696 28.79036 -19.973818 -18.76205 -212.40133 0 959300 -212.40138 -212.40138 -2.2068914 0.7410376 -3.9855165 -3.3761954 -212.40138 0 959400 -212.40139 -212.40139 -0.46725099 -0.49221586 -0.14495975 -0.76457736 -212.40139 0 959500 -212.40139 -212.40139 -0.30998642 -0.66348142 0.0084334843 -0.27491132 -212.40139 0 959600 -212.40139 -212.40139 0.041851884 -0.040548995 -0.11619491 0.28229956 -212.40139 0 959700 -212.40139 -212.40139 -0.00046709076 -0.0080246951 -0.0010937981 0.007717221 -212.40139 0 959800 -212.40139 -212.40139 0.00045299958 0.0015046397 0.008073728 -0.008219369 -212.40139 0 959900 -212.40139 -212.40139 -0.00027709968 -0.0014761419 -0.00076678667 0.0014116296 -212.40139 0 960000 -212.40139 -212.40139 -7.375097e-06 -9.5056977e-06 -6.6556109e-06 -5.9639822e-06 -212.40139 0 960049 -212.40139 -212.40139 -3.0134373e-08 1.5605523e-06 1.9351473e-08 -1.6703069e-06 -212.40139 0 Loop time of 23.9327 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 = -212.401330268 -212.401386639 -212.401386639 Force two-norm initial, final = 0.125642 7.24168e-09 Force max component initial, final = 0.0901758 5.23182e-09 Final line search alpha, max atom move = 1 5.23182e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.115 | 22.115 | 22.115 | 0.0 | 92.40 Neigh | 0.31238 | 0.31238 | 0.31238 | 0.0 | 1.31 Comm | 0.36837 | 0.36837 | 0.36837 | 0.0 | 1.54 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.01 Other | | 1.135 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 960049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960049 -212.41881 -212.41881 -6.8422705 49.09208 -33.953352 -35.665539 -212.41881 0 960100 -212.41895 -212.41895 0.26212299 0.085475222 0.87436966 -0.17347592 -212.41895 0 960200 -212.41896 -212.41896 0.34603539 -0.31644619 1.4502682 -0.095715878 -212.41896 0 960300 -212.41896 -212.41896 0.21491079 -0.0021014708 0.035630622 0.61120321 -212.41896 0 960400 -212.41896 -212.41896 0.074401401 0.089915888 0.053661052 0.079627264 -212.41896 0 960500 -212.41896 -212.41896 0.02260424 0.038744397 0.022206123 0.0068621997 -212.41896 0 960600 -212.41896 -212.41896 0.0038904764 0.019921296 -0.0074402259 -0.00080964049 -212.41896 0 960700 -212.41896 -212.41896 0.0055824295 0.031250566 -0.0047464476 -0.0097568297 -212.41896 0 960800 -212.41896 -212.41896 2.7220015e-06 -5.9583088e-05 9.2141022e-05 -2.4391929e-05 -212.41896 0 960848 -212.41896 -212.41896 -5.8582412e-08 -2.1414146e-07 1.8920321e-08 1.9473899e-08 -212.41896 0 Loop time of 24.5725 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.418807703 -212.418962154 -212.418962154 Force two-norm initial, final = 0.219411 8.90168e-09 Force max component initial, final = 0.15376 2.30251e-09 Final line search alpha, max atom move = 0.5 1.15126e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.894 | 22.894 | 22.894 | 0.0 | 93.17 Neigh | 0.23493 | 0.23493 | 0.23493 | 0.0 | 0.96 Comm | 0.53425 | 0.53425 | 0.53425 | 0.0 | 2.17 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 0.9076 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 960848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960848 -212.44095 -212.44095 -11.118649 64.543379 -47.462229 -50.437097 -212.44095 0 960900 -212.44121 -212.44121 0.75292129 3.9082267 -1.5004478 -0.14901503 -212.44121 0 961000 -212.44122 -212.44122 0.04364467 0.35547149 0.035452526 -0.25999 -212.44122 0 961100 -212.44122 -212.44122 0.00023402401 -0.027492753 0.015682248 0.012512577 -212.44122 0 961200 -212.44122 -212.44122 0.029364685 -0.0013634681 0.042256758 0.047200767 -212.44122 0 961300 -212.44122 -212.44122 0.00046573356 0.0011142845 -0.00033726411 0.00062018031 -212.44122 0 961378 -212.44122 -212.44122 4.0715824e-06 -6.1652383e-06 -1.2597045e-06 1.963969e-05 -212.44122 0 Loop time of 16.6405 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 = -212.440951743 -212.441223358 -212.441223358 Force two-norm initial, final = 0.298434 9.16794e-08 Force max component initial, final = 0.202146 6.15146e-08 Final line search alpha, max atom move = 1 6.15146e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.212 | 15.212 | 15.212 | 0.0 | 91.41 Neigh | 0.57866 | 0.57866 | 0.57866 | 0.0 | 3.48 Comm | 0.21885 | 0.21885 | 0.21885 | 0.0 | 1.32 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.6301 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 961378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961378 -212.46532 -212.46532 -10.814743 78.775297 -58.8715 -52.348024 -212.46532 0 961400 -212.46561 -212.46561 -1.7404424 -2.359593 -0.63702462 -2.2247095 -212.46561 0 961500 -212.46565 -212.46565 -1.2180329 -1.4026775 -1.0539161 -1.1975051 -212.46565 0 961600 -212.46565 -212.46565 -0.32903262 -0.55169166 0.45355469 -0.88896088 -212.46565 0 961700 -212.46565 -212.46565 0.2527114 0.21830948 0.21225914 0.32756558 -212.46565 0 961800 -212.46565 -212.46565 -0.070537319 -0.09327805 -0.12632955 0.0079956433 -212.46565 0 961900 -212.46565 -212.46565 0.0011252816 0.0018023252 -0.0012369355 0.002810455 -212.46565 0 962000 -212.46565 -212.46565 -0.00035218115 -0.00018497038 -0.00077706096 -9.4512115e-05 -212.46565 0 962100 -212.46565 -212.46565 5.552678e-08 4.2944505e-06 -4.1972279e-06 6.9357754e-08 -212.46565 0 962115 -212.46565 -212.46565 -2.932772e-06 -3.1870814e-06 -2.6832949e-06 -2.9279398e-06 -212.46565 0 Loop time of 22.7063 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.465323827 -212.465653031 -212.465653031 Force two-norm initial, final = 0.350858 2.35361e-08 Force max component initial, final = 0.2467 9.97693e-09 Final line search alpha, max atom move = 1 9.97693e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.765 | 20.765 | 20.765 | 0.0 | 91.45 Neigh | 0.45557 | 0.45557 | 0.45557 | 0.0 | 2.01 Comm | 0.44971 | 0.44971 | 0.44971 | 0.0 | 1.98 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.10 Other | | 1.013 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 962115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962115 -212.4887 -212.4887 -9.9207661 90.788823 -68.336875 -52.214246 -212.4887 0 962200 -212.48902 -212.48902 0.60833662 0.082939967 1.0808514 0.66121853 -212.48902 0 962300 -212.48904 -212.48904 0.14854676 -0.35364066 1.0783058 -0.27902488 -212.48904 0 962400 -212.48904 -212.48904 0.2827504 -0.024350542 0.13005377 0.74254798 -212.48904 0 962500 -212.48904 -212.48904 -0.0020516198 -0.004185361 0.0095977868 -0.011567285 -212.48904 0 962600 -212.48904 -212.48904 0.011009613 0.017773879 0.0044242738 0.010830687 -212.48904 0 962700 -212.48904 -212.48904 -2.8437831e-05 0.00010766174 -7.3701951e-05 -0.00011927328 -212.48904 0 962800 -212.48904 -212.48904 -1.1728026e-05 -1.1834187e-05 -1.645471e-05 -6.8951812e-06 -212.48904 0 962900 -212.48904 -212.48904 -1.0819462e-06 7.7940658e-06 -5.1465901e-06 -5.8933143e-06 -212.48904 0 963000 -212.48904 -212.48904 -8.2664229e-08 2.0552934e-07 8.4359004e-07 -1.2971121e-06 -212.48904 0 963100 -212.48904 -212.48904 -3.144822e-08 9.5076916e-09 -3.9656715e-08 -6.4195638e-08 -212.48904 0 963200 -212.48904 -212.48904 1.6809315e-09 4.0794588e-09 1.1313521e-10 8.5020034e-10 -212.48904 0 963224 -212.48904 -212.48904 6.3994867e-10 -1.1724795e-10 3.9508735e-10 1.6420066e-09 -212.48904 0 Loop time of 33.9756 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.488698915 -212.489038099 -212.489038099 Force two-norm initial, final = 0.393204 6.35093e-12 Force max component initial, final = 0.284303 5.14237e-12 Final line search alpha, max atom move = 1 5.14237e-12 Iterations, force evaluations = 1109 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.856 | 31.856 | 31.856 | 0.0 | 93.76 Neigh | 0.24032 | 0.24032 | 0.24032 | 0.0 | 0.71 Comm | 0.52621 | 0.52621 | 0.52621 | 0.0 | 1.55 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.06 Other | | 1.334 | | | 3.93 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: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 963224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963224 -212.50736 -212.50736 -8.2609396 93.654308 -75.878189 -42.558938 -212.50736 0 963300 -212.50762 -212.50762 0.36707521 1.4484829 0.33448764 -0.68174489 -212.50762 0 963400 -212.50762 -212.50762 0.11328487 0.40656186 -0.10105491 0.034347664 -212.50762 0 963500 -212.50762 -212.50762 0.037355311 -0.034909351 0.13163206 0.015343227 -212.50762 0 963600 -212.50762 -212.50762 -0.0069211664 -0.011836527 -0.0032407409 -0.0056862317 -212.50762 0 963700 -212.50762 -212.50762 0.0020609929 0.0018243646 0.002575849 0.0017827652 -212.50762 0 963800 -212.50762 -212.50762 -7.3779692e-05 -6.1432782e-05 -7.6753937e-05 -8.3152357e-05 -212.50762 0 963900 -212.50762 -212.50762 9.5580437e-06 1.3463946e-05 7.174808e-06 8.0353774e-06 -212.50762 0 964000 -212.50762 -212.50762 -1.0684959e-09 1.6650424e-08 -7.8674273e-09 -1.1988484e-08 -212.50762 0 964100 -212.50762 -212.50762 -1.3750638e-09 -2.7772923e-09 -6.2094019e-10 -7.2695897e-10 -212.50762 0 964154 -212.50762 -212.50762 4.6031082e-09 5.3730689e-09 3.7792387e-09 4.657017e-09 -212.50762 0 Loop time of 28.7579 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 = -212.507359117 -212.507623653 -212.507623653 Force two-norm initial, final = 0.401264 2.57239e-11 Force max component initial, final = 0.293256 1.68166e-11 Final line search alpha, max atom move = 1 1.68166e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.489 | 26.489 | 26.489 | 0.0 | 92.11 Neigh | 0.3172 | 0.3172 | 0.3172 | 0.0 | 1.10 Comm | 0.54589 | 0.54589 | 0.54589 | 0.0 | 1.90 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.07 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.01 Other | | 1.383 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964154 -212.51717 -212.51717 -4.8661683 89.926284 -81.56238 -22.962409 -212.51717 0 964200 -212.51732 -212.51732 0.057496861 0.97879059 -0.21657798 -0.58972202 -212.51732 0 964300 -212.51733 -212.51733 -0.82302522 -1.0620939 -0.63254734 -0.77443444 -212.51733 0 964400 -212.51733 -212.51733 0.01851375 0.037521387 0.011498219 0.0065216455 -212.51733 0 964500 -212.51733 -212.51733 -0.0019821073 -0.0040440096 -0.0016385745 -0.00026373784 -212.51733 0 964581 -212.51733 -212.51733 -6.8413528e-07 -3.3740841e-06 -2.4590571e-06 3.7807354e-06 -212.51733 0 Loop time of 13.1642 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.517173434 -212.517328736 -212.517328736 Force two-norm initial, final = 0.387183 1.78807e-07 Force max component initial, final = 0.281569 4.50248e-08 Final line search alpha, max atom move = 0.5 2.25124e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.334 | 12.334 | 12.334 | 0.0 | 93.69 Neigh | 0.10597 | 0.10597 | 0.10597 | 0.0 | 0.80 Comm | 0.25499 | 0.25499 | 0.25499 | 0.0 | 1.94 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.01 Other | | 0.4681 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 17 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 : 964581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964581 -212.51423 -212.51423 2.5098375 82.190317 -83.182204 8.5213985 -212.51423 0 964600 -212.51434 -212.51434 -0.23220494 -0.28550417 0.13249186 -0.54360251 -212.51434 0 964700 -212.51434 -212.51434 -0.015597006 0.060886789 -0.15887823 0.051200428 -212.51434 0 964800 -212.51434 -212.51434 0.018246429 -0.060607187 0.21215142 -0.096804943 -212.51434 0 964900 -212.51434 -212.51434 0.013834138 0.12782391 -0.047883817 -0.038437676 -212.51434 0 965000 -212.51434 -212.51434 -0.044133177 -0.055071426 -0.014522892 -0.062805212 -212.51434 0 965100 -212.51434 -212.51434 -0.0018335015 -0.0012176793 0.010017963 -0.014300788 -212.51434 0 965200 -212.51434 -212.51434 1.0912332e-05 3.4855233e-05 8.083848e-05 -8.2956716e-05 -212.51434 0 965300 -212.51434 -212.51434 6.3910697e-09 -8.7129836e-07 1.028536e-06 -1.3806444e-07 -212.51434 0 965357 -212.51434 -212.51434 1.113145e-09 -4.4456426e-10 1.9188068e-09 1.8651925e-09 -212.51434 0 Loop time of 23.4486 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 = -212.514229703 -212.514340605 -212.514340605 Force two-norm initial, final = 0.367194 1.86753e-10 Force max component initial, final = 0.260445 4.65922e-11 Final line search alpha, max atom move = 0.5 2.32961e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 92.14 Neigh | 0.1721 | 0.1721 | 0.1721 | 0.0 | 0.73 Comm | 0.50433 | 0.50433 | 0.50433 | 0.0 | 2.15 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 1.164 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 965357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965357 -212.4956 -212.4956 8.355046 64.135344 -82.604352 43.534145 -212.4956 0 965400 -212.49584 -212.49584 0.17426692 -0.49830841 -0.47000961 1.4911188 -212.49584 0 965500 -212.49585 -212.49585 0.15902383 1.0965565 -2.3462787 1.7267937 -212.49585 0 965600 -212.49585 -212.49585 0.044762115 0.16178908 -0.24138618 0.21388344 -212.49585 0 965700 -212.49585 -212.49585 0.010267697 0.0020395824 -0.073538852 0.10230236 -212.49585 0 965800 -212.49585 -212.49585 -0.0010000422 -0.00063434778 -0.0020669414 -0.00029883742 -212.49585 0 965900 -212.49585 -212.49585 0.0003387029 -0.0052622755 0.0014682768 0.0048101074 -212.49585 0 966000 -212.49585 -212.49585 -2.9158874e-05 0.00023525949 -0.00021305926 -0.00010967684 -212.49585 0 966100 -212.49585 -212.49585 2.0629332e-05 2.1699279e-05 2.1140038e-05 1.904868e-05 -212.49585 0 966120 -212.49585 -212.49585 -6.3649538e-07 -4.3296179e-07 -2.865891e-07 -1.1899353e-06 -212.49585 0 Loop time of 23.542 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.495600931 -212.495853807 -212.495853807 Force two-norm initial, final = 0.355943 2.20645e-08 Force max component initial, final = 0.258639 4.27507e-09 Final line search alpha, max atom move = 0.5 2.13754e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.958 | 21.958 | 21.958 | 0.0 | 93.27 Neigh | 0.2935 | 0.2935 | 0.2935 | 0.0 | 1.25 Comm | 0.32045 | 0.32045 | 0.32045 | 0.0 | 1.36 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.08 Other | | 0.9516 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966120 -212.45984 -212.45984 14.093995 42.028049 -78.672388 78.926325 -212.45984 0 966200 -212.46047 -212.46047 -1.78155 -5.0121538 2.015272 -2.3477682 -212.46047 0 966300 -212.4605 -212.4605 -0.066458049 -1.6225762 1.617801 -0.19459892 -212.4605 0 966400 -212.4605 -212.4605 0.020553438 0.19740441 0.37070434 -0.50644843 -212.4605 0 966500 -212.4605 -212.4605 -0.086058066 0.28193149 -0.040113959 -0.49999173 -212.4605 0 966600 -212.4605 -212.4605 -0.00054150883 0.15371531 0.31570149 -0.47104132 -212.4605 0 966700 -212.4605 -212.4605 -0.0069796815 0.0011179463 -0.036874249 0.014817258 -212.4605 0 966800 -212.4605 -212.4605 0.011271862 0.023108668 0.0091513279 0.0015555888 -212.4605 0 966829 -212.4605 -212.4605 -0.0041179225 -0.0042694542 -0.0038053639 -0.0042789495 -212.4605 0 Loop time of 22.7984 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.459844659 -212.460501248 -212.460501248 Force two-norm initial, final = 0.377153 3.3359e-05 Force max component initial, final = 0.247135 1.33963e-05 Final line search alpha, max atom move = 1 1.33963e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.23 | 20.23 | 20.23 | 0.0 | 88.73 Neigh | 1.0676 | 1.0676 | 1.0676 | 0.0 | 4.68 Comm | 0.44747 | 0.44747 | 0.44747 | 0.0 | 1.96 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.01 Other | | 1.051 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 966829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966829 -212.4074 -212.4074 20.577168 18.810869 -71.834395 114.75503 -212.4074 0 966900 -212.40868 -212.40868 0.67435559 0.76186364 -0.40785666 1.6690598 -212.40868 0 967000 -212.40871 -212.40871 0.030176965 0.030036262 -0.18036443 0.24085906 -212.40871 0 967100 -212.40871 -212.40871 0.19927541 0.29554462 0.35684698 -0.054565371 -212.40871 0 967200 -212.40871 -212.40871 0.00040521881 0.013471949 -0.022326852 0.01007056 -212.40871 0 967300 -212.40871 -212.40871 0.0010556726 0.0040058833 0.0028999176 -0.003738783 -212.40871 0 967400 -212.40871 -212.40871 -0.0048068663 -0.0013989879 2.3107735e-05 -0.013044719 -212.40871 0 967500 -212.40871 -212.40871 -0.0070287097 -0.0011342793 -0.00095157876 -0.019000271 -212.40871 0 967600 -212.40871 -212.40871 0.00032836325 -0.0049044984 0.0054120824 0.00047750576 -212.40871 0 967608 -212.40871 -212.40871 -4.9803161e-06 6.0709803e-06 -1.2569066e-05 -8.4428625e-06 -212.40871 0 Loop time of 24.3322 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.407402549 -212.408714997 -212.408714997 Force two-norm initial, final = 0.43599 1.35508e-06 Force max component initial, final = 0.359356 2.58278e-07 Final line search alpha, max atom move = 0.5 1.29139e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.135 | 22.135 | 22.135 | 0.0 | 90.97 Neigh | 0.66175 | 0.66175 | 0.66175 | 0.0 | 2.72 Comm | 0.41796 | 0.41796 | 0.41796 | 0.0 | 1.72 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.01 Other | | 1.115 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967608 -212.34049 -212.34049 29.873208 -3.8186698 -62.953471 156.39176 -212.34049 0 967700 -212.34263 -212.34263 -11.648676 -11.154062 -15.488026 -8.3039387 -212.34263 0 967800 -212.34265 -212.34265 -0.18324297 -0.22736805 -0.3177467 -0.0046141639 -212.34265 0 967900 -212.34265 -212.34265 0.16017095 0.16765142 -0.47320247 0.78606391 -212.34265 0 968000 -212.34265 -212.34265 -0.041000019 -0.34316819 -0.11723113 0.33739926 -212.34265 0 968100 -212.34265 -212.34265 0.063385282 0.022293277 0.058750038 0.10911253 -212.34265 0 968200 -212.34265 -212.34265 -0.0032519655 0.0038608746 -0.0010908041 -0.012525967 -212.34265 0 968300 -212.34265 -212.34265 0.0028653314 0.0070366596 -0.0058635197 0.0074228543 -212.34265 0 968331 -212.34265 -212.34265 -6.630296e-05 -0.0020809959 0.0018221611 5.9925925e-05 -212.34265 0 Loop time of 22.6365 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.34048972 -212.342650767 -212.342650767 Force two-norm initial, final = 0.538897 8.98483e-06 Force max component initial, final = 0.489808 6.51917e-06 Final line search alpha, max atom move = 1 6.51917e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.705 | 20.705 | 20.705 | 0.0 | 91.47 Neigh | 0.59201 | 0.59201 | 0.59201 | 0.0 | 2.62 Comm | 0.34907 | 0.34907 | 0.34907 | 0.0 | 1.54 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.022063 | 0.022063 | 0.022063 | 0.0 | 0.10 Other | | 0.9676 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 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 = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968331 -212.26297 -212.26297 34.939742 -26.806191 -53.863555 185.48897 -212.26297 0 968400 -212.26579 -212.26579 1.0297513 0.83473401 1.1171007 1.1374193 -212.26579 0 968500 -212.26586 -212.26586 -0.86110256 0.10496137 -0.60956262 -2.0787064 -212.26586 0 968600 -212.26586 -212.26586 -0.085098934 -0.42065826 -0.093000971 0.25836243 -212.26586 0 968700 -212.26586 -212.26586 0.030801589 0.063202178 -0.0074385105 0.0366411 -212.26586 0 968800 -212.26586 -212.26586 -0.024104276 -0.046210435 -0.025940272 -0.00016211928 -212.26586 0 968900 -212.26586 -212.26586 -5.9496313e-05 -0.00086853816 -0.00092124279 0.001611292 -212.26586 0 969000 -212.26586 -212.26586 -8.2618089e-08 3.5598472e-08 3.7611299e-08 -3.2106404e-07 -212.26586 0 969100 -212.26586 -212.26586 -4.2422555e-10 -1.9723807e-09 6.4219086e-09 -5.7222045e-09 -212.26586 0 969200 -212.26586 -212.26586 -7.5280196e-10 -2.5375035e-09 -4.6847617e-10 7.4757379e-10 -212.26586 0 969210 -212.26586 -212.26586 -1.1181682e-10 -1.2279306e-10 -1.5831762e-10 -5.4339778e-11 -212.26586 0 Loop time of 27.6286 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 = -212.262971144 -212.265862801 -212.265862801 Force two-norm initial, final = 0.623705 1.62165e-12 Force max component initial, final = 0.581052 4.96113e-13 Final line search alpha, max atom move = 1 4.96113e-13 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.193 | 25.193 | 25.193 | 0.0 | 91.18 Neigh | 0.80438 | 0.80438 | 0.80438 | 0.0 | 2.91 Comm | 0.51448 | 0.51448 | 0.51448 | 0.0 | 1.86 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.01 Other | | 1.114 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 969210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969210 -212.1791 -212.1791 38.230282 -47.969556 -45.636193 208.2966 -212.1791 0 969300 -212.18244 -212.18244 0.67758467 -0.83866625 2.125585 0.7458353 -212.18244 0 969400 -212.18254 -212.18254 -0.0069311644 0.1877818 -0.20765386 -0.0009214293 -212.18254 0 969500 -212.18254 -212.18254 0.024988234 -0.015417134 0.17761663 -0.087234791 -212.18254 0 969600 -212.18254 -212.18254 0.031226939 -0.03041774 0.044283715 0.079814843 -212.18254 0 969700 -212.18254 -212.18254 4.3981737e-05 0.0001387812 -0.00047906147 0.00047222548 -212.18254 0 969795 -212.18254 -212.18254 -6.8512186e-07 -9.3051456e-07 -5.1830419e-07 -6.0654682e-07 -212.18254 0 Loop time of 18.6523 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 = -212.179101458 -212.182543195 -212.182543195 Force two-norm initial, final = 0.698553 5.49128e-09 Force max component initial, final = 0.652651 2.91697e-09 Final line search alpha, max atom move = 1 2.91697e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.871 | 16.871 | 16.871 | 0.0 | 90.45 Neigh | 0.70988 | 0.70988 | 0.70988 | 0.0 | 3.81 Comm | 0.25458 | 0.25458 | 0.25458 | 0.0 | 1.36 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.01 Other | | 0.8149 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 969795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969795 -212.09314 -212.09314 38.590171 -60.704635 -37.182467 213.65761 -212.09314 0 969800 -212.09548 -212.09548 -17.000101 9.9181025 -36.394793 -24.523613 -212.09548 0 969900 -212.09668 -212.09668 -4.879561 -4.563758 -2.230599 -7.8443258 -212.09668 0 970000 -212.09674 -212.09674 0.18700792 1.5640107 -3.1860987 2.1831117 -212.09674 0 970100 -212.09675 -212.09675 -1.1926551 0.54527406 -1.7777076 -2.3455317 -212.09675 0 970200 -212.09676 -212.09676 -0.40975678 -0.55857065 -0.2215333 -0.44916638 -212.09676 0 970300 -212.09676 -212.09676 0.037939859 0.022118277 0.036500398 0.055200901 -212.09676 0 970400 -212.09676 -212.09676 -0.0011497487 0.017878755 0.035297068 -0.056625069 -212.09676 0 970500 -212.09676 -212.09676 -0.0030049064 0.00022215233 -0.007209008 -0.0020278635 -212.09676 0 970600 -212.09676 -212.09676 -0.0016078143 0.0061674072 -0.015031919 0.0040410693 -212.09676 0 970700 -212.09676 -212.09676 -1.0469422e-06 1.0952693e-05 5.6127701e-07 -1.4654797e-05 -212.09676 0 970800 -212.09676 -212.09676 -1.2977877e-08 -2.7292222e-08 2.6285162e-09 -1.4269926e-08 -212.09676 0 970840 -212.09676 -212.09676 8.3301337e-10 -6.1279663e-10 4.0361194e-09 -9.2428268e-10 -212.09676 0 Loop time of 33.4175 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.093139917 -212.096761745 -212.096761745 Force two-norm initial, final = 0.720085 1.83198e-11 Force max component initial, final = 0.669624 1.26533e-11 Final line search alpha, max atom move = 1 1.26533e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.044 | 30.044 | 30.044 | 0.0 | 89.91 Neigh | 1.4487 | 1.4487 | 1.4487 | 0.0 | 4.34 Comm | 0.5652 | 0.5652 | 0.5652 | 0.0 | 1.69 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.022768 | 0.022768 | 0.022768 | 0.0 | 0.07 Other | | 1.336 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 203 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 : 970840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970840 -212.00889 -212.00889 37.170369 -70.430901 -29.62848 211.57049 -212.00889 0 970900 -212.01219 -212.01219 0.47724891 -3.689092 2.2426128 2.8782259 -212.01219 0 971000 -212.01234 -212.01234 -0.050176505 -1.2644628 -3.0610734 4.1750067 -212.01234 0 971100 -212.01236 -212.01236 0.69955934 0.71928651 0.92651846 0.45287303 -212.01236 0 971200 -212.01236 -212.01236 -0.069312962 -0.44817288 0.0047542203 0.23547977 -212.01236 0 971300 -212.01236 -212.01236 0.21324034 0.15505492 0.46181828 0.022847833 -212.01236 0 971400 -212.01236 -212.01236 -0.12375368 -0.15862139 -0.14034795 -0.07229168 -212.01236 0 971500 -212.01236 -212.01236 0.098508006 0.12889942 0.049247547 0.11737705 -212.01236 0 971600 -212.01236 -212.01236 0.0018632412 0.007791359 0.02195178 -0.024153415 -212.01236 0 971700 -212.01236 -212.01236 0.00057241616 0.00079696974 0.0006646128 0.00025566593 -212.01236 0 971800 -212.01236 -212.01236 2.4751506e-07 -7.9153295e-06 1.7231971e-05 -8.5740959e-06 -212.01236 0 971900 -212.01236 -212.01236 1.6506094e-09 -1.3918288e-07 8.9846251e-08 5.428846e-08 -212.01236 0 971994 -212.01236 -212.01236 -3.9747082e-09 -8.2667102e-09 2.9736482e-09 -6.6310627e-09 -212.01236 0 Loop time of 36.4014 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.0088928 -212.012362622 -212.012362622 Force two-norm initial, final = 0.719108 3.55486e-11 Force max component initial, final = 0.663274 2.59305e-11 Final line search alpha, max atom move = 1 2.59305e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.08 | 33.08 | 33.08 | 0.0 | 90.88 Neigh | 1.2511 | 1.2511 | 1.2511 | 0.0 | 3.44 Comm | 0.57633 | 0.57633 | 0.57633 | 0.0 | 1.58 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.022896 | 0.022896 | 0.022896 | 0.0 | 0.06 Other | | 1.47 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 971994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971994 -212.00899 -212.00899 -0.83229909 -0.25945719 -7.227938 4.9904979 -212.00899 0 972000 -212.00899 -212.00899 0.12919087 0.19256893 -0.26363075 0.45863442 -212.00899 0 972100 -212.00899 -212.00899 0.03090043 -0.021294072 0.067838628 0.046156735 -212.00899 0 972200 -212.00899 -212.00899 0.0063622412 -0.00038737332 0.016779491 0.0026946061 -212.00899 0 972300 -212.00899 -212.00899 -0.0030768921 0.0039299074 0.0042411507 -0.017401735 -212.00899 0 972400 -212.00899 -212.00899 -0.0003934461 -0.00037360409 -0.0003884438 -0.00041829043 -212.00899 0 972500 -212.00899 -212.00899 -1.3837638e-07 -1.4225819e-07 -1.6528717e-07 -1.0758377e-07 -212.00899 0 972541 -212.00899 -212.00899 -2.0016148e-08 -5.2217519e-08 1.754101e-08 -2.5371935e-08 -212.00899 0 Loop time of 16.6228 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.008985608 -212.008989733 -212.008989733 Force two-norm initial, final = 0.0280427 4.02378e-10 Force max component initial, final = 0.0226661 1.63747e-10 Final line search alpha, max atom move = 1 1.63747e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.594 | 15.594 | 15.594 | 0.0 | 93.81 Neigh | 0.049288 | 0.049288 | 0.049288 | 0.0 | 0.30 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 1.04 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.8043 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972541 -211.92578 -211.92578 33.579717 -75.683402 -23.224165 199.64672 -211.92578 0 972600 -211.92879 -211.92879 -6.7577831 -6.3283974 -6.690671 -7.254281 -211.92879 0 972700 -211.92888 -211.92888 -0.36611767 -0.60811583 -0.94882568 0.4585885 -211.92888 0 972800 -211.92889 -211.92889 -0.10888625 -0.023836009 -0.32152297 0.018700229 -211.92889 0 972900 -211.92889 -211.92889 -0.053573374 -0.06305005 -0.047364453 -0.05030562 -211.92889 0 973000 -211.92889 -211.92889 0.00020496797 0.0017744269 0.0012481835 -0.0024077065 -211.92889 0 973100 -211.92889 -211.92889 6.2183062e-06 8.4301255e-06 4.9025022e-06 5.3222911e-06 -211.92889 0 973200 -211.92889 -211.92889 7.7059619e-08 -7.888404e-08 1.9624906e-07 1.1381383e-07 -211.92889 0 973300 -211.92889 -211.92889 4.7627544e-10 -4.124358e-09 8.909204e-09 -3.3560197e-09 -211.92889 0 973318 -211.92889 -211.92889 1.3501862e-09 -1.7311618e-09 9.5858569e-10 4.8231346e-09 -211.92889 0 Loop time of 25.1263 on 1 procs for 777 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.925777851 -211.928887909 -211.928887909 Force two-norm initial, final = 0.6866 1.81948e-11 Force max component initial, final = 0.626069 1.51217e-11 Final line search alpha, max atom move = 1 1.51217e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.976 | 22.976 | 22.976 | 0.0 | 91.44 Neigh | 0.77782 | 0.77782 | 0.77782 | 0.0 | 3.10 Comm | 0.34295 | 0.34295 | 0.34295 | 0.0 | 1.36 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 1.027 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 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 : 973318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973318 -211.85376 -211.85376 30.648451 -73.107319 -16.665513 181.71818 -211.85376 0 973400 -211.8562 -211.8562 -0.69119286 -3.2541284 3.1418486 -1.9612988 -211.8562 0 973500 -211.85628 -211.85628 -1.466194 -0.64944567 -2.4467969 -1.3023393 -211.85628 0 973600 -211.85629 -211.85629 1.1588027 0.90548498 1.12583 1.4450932 -211.85629 0 973700 -211.85629 -211.85629 -0.028196 -0.01709216 -0.043521242 -0.023974598 -211.85629 0 973800 -211.85629 -211.85629 -0.013246219 -0.013557052 -0.049581391 0.023399785 -211.85629 0 973900 -211.85629 -211.85629 9.6557734e-05 -0.0042893017 -0.0010492513 0.0056282262 -211.85629 0 974000 -211.85629 -211.85629 0.00091758417 0.00090479917 0.0015842989 0.00026365444 -211.85629 0 974097 -211.85629 -211.85629 -1.4169238e-06 -1.6359921e-06 8.3125244e-06 -1.0927304e-05 -211.85629 0 Loop time of 25.5245 on 1 procs for 779 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.853760629 -211.856286357 -211.856286357 Force two-norm initial, final = 0.628427 2.87173e-07 Force max component initial, final = 0.570009 6.81993e-08 Final line search alpha, max atom move = 0.5 3.40997e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.227 | 23.227 | 23.227 | 0.0 | 91.00 Neigh | 0.96651 | 0.96651 | 0.96651 | 0.0 | 3.79 Comm | 0.3986 | 0.3986 | 0.3986 | 0.0 | 1.56 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.01 Other | | 0.9307 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 974097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974097 -211.79125 -211.79125 26.376529 -64.346007 -13.721967 157.19756 -211.79125 0 974100 -211.79164 -211.79164 -35.330238 54.765681 -158.93822 -1.8181744 -211.79164 0 974200 -211.79314 -211.79314 -3.0554707 -4.7762117 -3.4149295 -0.97527087 -211.79314 0 974300 -211.79315 -211.79315 -0.034402703 -0.01178561 -0.030035438 -0.061387062 -211.79315 0 974400 -211.79315 -211.79315 -0.06272576 -0.0041636847 -0.11099604 -0.073017553 -211.79315 0 974500 -211.79315 -211.79315 0.01409489 0.0075134444 0.016324871 0.018446355 -211.79315 0 974600 -211.79315 -211.79315 -0.0036890902 0.038537453 -0.015079111 -0.034525613 -211.79315 0 974700 -211.79315 -211.79315 0.0039217445 -0.017662025 0.026960182 0.0024670759 -211.79315 0 974800 -211.79315 -211.79315 -0.070990884 -0.019640625 -0.12130372 -0.072028301 -211.79315 0 974900 -211.79315 -211.79315 0.0055138595 -0.00046678237 -0.0056872068 0.022695568 -211.79315 0 975000 -211.79315 -211.79315 -0.004980648 0.0028396389 -0.011533863 -0.00624772 -211.79315 0 975100 -211.79315 -211.79315 -0.0074671984 -0.0080378536 -0.0035470804 -0.010816661 -211.79315 0 975200 -211.79315 -211.79315 -0.0033018565 -0.0013105376 0.00017635458 -0.0087713865 -211.79315 0 975268 -211.79315 -211.79315 -1.2000603e-07 -1.9426675e-06 -9.9617463e-07 2.5788241e-06 -211.79315 0 Loop time of 36.3792 on 1 procs for 1171 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.791245283 -211.793152337 -211.793152337 Force two-norm initial, final = 0.544952 2.92559e-08 Force max component initial, final = 0.493223 8.09027e-09 Final line search alpha, max atom move = 1 8.09027e-09 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.73 | 33.73 | 33.73 | 0.0 | 92.72 Neigh | 0.61765 | 0.61765 | 0.61765 | 0.0 | 1.70 Comm | 0.57764 | 0.57764 | 0.57764 | 0.0 | 1.59 Output | 0.020961 | 0.020961 | 0.020961 | 0.0 | 0.06 Modify | 0.019001 | 0.019001 | 0.019001 | 0.0 | 0.05 Other | | 1.414 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 975268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975268 -211.73971 -211.73971 21.297649 -56.415017 -9.9869329 130.2949 -211.73971 0 975300 -211.74091 -211.74091 -1.365589 -0.1311374 -1.3782123 -2.5874172 -211.74091 0 975400 -211.74099 -211.74099 0.098951027 0.97993808 0.41797378 -1.1010588 -211.74099 0 975500 -211.741 -211.741 -0.46088619 -1.3714927 -0.29561664 0.28445074 -211.741 0 975600 -211.741 -211.741 0.14252417 0.51214222 0.12580516 -0.21037488 -211.741 0 975700 -211.741 -211.741 0.085310271 0.32323646 0.060483795 -0.12778944 -211.741 0 975800 -211.741 -211.741 0.0052958619 -0.00030788746 0.0062285047 0.0099669684 -211.741 0 975900 -211.741 -211.741 -0.001832576 0.0027921844 0.00035653905 -0.0086464515 -211.741 0 976000 -211.741 -211.741 -0.00064903575 -0.0060497602 0.0044057389 -0.00030308595 -211.741 0 976100 -211.741 -211.741 1.5999534e-05 1.3939849e-05 4.1953233e-06 2.9863429e-05 -211.741 0 976200 -211.741 -211.741 2.511145e-07 3.9165323e-06 -4.6398941e-06 1.4767053e-06 -211.741 0 976284 -211.741 -211.741 -1.0436293e-09 -7.352691e-09 -9.5989365e-09 1.3820739e-08 -211.741 0 Loop time of 31.4657 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.739713241 -211.740999091 -211.740999091 Force two-norm initial, final = 0.455078 1.10381e-10 Force max component initial, final = 0.408912 4.33699e-11 Final line search alpha, max atom move = 1 4.33699e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.243 | 29.243 | 29.243 | 0.0 | 92.94 Neigh | 0.4685 | 0.4685 | 0.4685 | 0.0 | 1.49 Comm | 0.5061 | 0.5061 | 0.5061 | 0.0 | 1.61 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.002249 | 0.002249 | 0.002249 | 0.0 | 0.01 Other | | 1.246 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 976284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976284 -211.7001 -211.7001 18.039778 -42.062192 -6.8040052 102.98553 -211.7001 0 976300 -211.70074 -211.70074 -1.4780678 -6.798413 -2.4112538 4.7754634 -211.70074 0 976400 -211.70086 -211.70086 -0.0065760099 0.40392379 -0.37463218 -0.049019639 -211.70086 0 976500 -211.70087 -211.70087 0.12971656 -0.0087983037 0.2116328 0.18631517 -211.70087 0 976600 -211.70087 -211.70087 0.14605858 0.43750549 -0.22608108 0.22675135 -211.70087 0 976700 -211.70087 -211.70087 -0.032489778 -0.037312422 0.018523247 -0.07868016 -211.70087 0 976800 -211.70087 -211.70087 -0.010090945 -0.0007972094 -0.022546068 -0.0069295578 -211.70087 0 976900 -211.70087 -211.70087 -0.0048490498 0.0012676969 -0.013413384 -0.002401462 -211.70087 0 977000 -211.70087 -211.70087 -0.00035810837 0.0016469459 0.0020943065 -0.0048155775 -211.70087 0 977100 -211.70087 -211.70087 -2.0113352e-05 -1.758611e-05 -2.281907e-05 -1.9934874e-05 -211.70087 0 977189 -211.70087 -211.70087 3.2590148e-09 6.8855765e-09 -2.6351882e-09 5.5266562e-09 -211.70087 0 Loop time of 27.9008 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 = -211.700103884 -211.700867459 -211.700867459 Force two-norm initial, final = 0.356213 5.5266e-11 Force max component initial, final = 0.323268 2.16194e-11 Final line search alpha, max atom move = 1 2.16194e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.801 | 25.801 | 25.801 | 0.0 | 92.47 Neigh | 0.43034 | 0.43034 | 0.43034 | 0.0 | 1.54 Comm | 0.39316 | 0.39316 | 0.39316 | 0.0 | 1.41 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.08 Other | | 1.253 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 977189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977189 -211.67322 -211.67322 15.08607 -27.861503 -2.5391371 75.658849 -211.67322 0 977200 -211.6735 -211.6735 2.6427606 4.0046541 1.1177359 2.8058919 -211.6735 0 977300 -211.67359 -211.67359 -1.0677784 -0.67304571 -1.5881424 -0.94214707 -211.67359 0 977400 -211.67359 -211.67359 -0.32262495 -0.29238691 -0.55667194 -0.11881599 -211.67359 0 977500 -211.67359 -211.67359 -0.27031536 -0.06345638 -0.29915953 -0.44833017 -211.67359 0 977600 -211.67359 -211.67359 -0.044725506 -0.041644129 -0.15570403 0.063171637 -211.67359 0 977700 -211.67359 -211.67359 -0.040398375 -0.047571062 -0.035732064 -0.037891998 -211.67359 0 977800 -211.67359 -211.67359 -0.010095814 -0.027253399 -0.0058458966 0.0028118541 -211.67359 0 977900 -211.67359 -211.67359 -0.0012822391 0.0036128146 0.0048858207 -0.012345353 -211.67359 0 978000 -211.67359 -211.67359 -0.00031052476 -0.00029663277 -0.00024732039 -0.00038762112 -211.67359 0 978100 -211.67359 -211.67359 -3.595598e-06 -6.9437791e-06 -4.3062777e-06 4.6326284e-07 -211.67359 0 978200 -211.67359 -211.67359 -1.0351807e-07 -3.4652856e-10 -2.50955e-07 -5.925267e-08 -211.67359 0 978300 -211.67359 -211.67359 5.3266613e-09 1.2413728e-08 3.5089232e-09 5.7333219e-11 -211.67359 0 978400 -211.67359 -211.67359 -2.3289982e-09 -2.2924137e-09 -6.0374638e-10 -4.0908346e-09 -211.67359 0 978463 -211.67359 -211.67359 8.4167589e-10 3.9476648e-09 2.9149132e-10 -1.7141285e-09 -211.67359 0 Loop time of 39.211 on 1 procs for 1274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.673215005 -211.673591461 -211.673591461 Force two-norm initial, final = 0.257389 1.36219e-11 Force max component initial, final = 0.237527 1.23959e-11 Final line search alpha, max atom move = 1 1.23959e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.647 | 36.647 | 36.647 | 0.0 | 93.46 Neigh | 0.24824 | 0.24824 | 0.24824 | 0.0 | 0.63 Comm | 0.64494 | 0.64494 | 0.64494 | 0.0 | 1.64 Output | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.00 Modify | 0.0034723 | 0.0034723 | 0.0034723 | 0.0 | 0.01 Other | | 1.667 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 978463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978463 -211.65942 -211.65942 7.7326038 -15.954997 0.26155815 38.891251 -211.65942 0 978500 -211.65951 -211.65951 -0.50266422 -0.27577336 -0.52512516 -0.70709413 -211.65951 0 978600 -211.65952 -211.65952 -0.58959876 -0.32747346 -0.65414697 -0.78717584 -211.65952 0 978700 -211.65952 -211.65952 -0.22015523 -0.41804321 -0.34673907 0.10431658 -211.65952 0 978800 -211.65952 -211.65952 -0.29015063 -0.075785475 -0.06875736 -0.72590904 -211.65952 0 978900 -211.65952 -211.65952 -0.027889641 -0.07110975 -0.048664415 0.036105244 -211.65952 0 979000 -211.65952 -211.65952 -0.0037654964 0.01294146 -0.042895613 0.018657664 -211.65952 0 979100 -211.65952 -211.65952 0.00059625602 0.0011408145 8.1103473e-05 0.00056685013 -211.65952 0 979200 -211.65952 -211.65952 -1.4514262e-06 -1.3915946e-06 -1.3023931e-06 -1.660291e-06 -211.65952 0 979300 -211.65952 -211.65952 2.9591557e-08 5.5924787e-08 -2.5417699e-09 3.5391653e-08 -211.65952 0 979301 -211.65952 -211.65952 -1.8759106e-08 2.0404344e-08 -2.9481355e-08 -4.7200307e-08 -211.65952 0 Loop time of 25.686 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 = -211.659415996 -211.65952109 -211.65952109 Force two-norm initial, final = 0.134174 1.98085e-10 Force max component initial, final = 0.122111 1.48197e-10 Final line search alpha, max atom move = 1 1.48197e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.106 | 24.106 | 24.106 | 0.0 | 93.85 Neigh | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.52 Comm | 0.43502 | 0.43502 | 0.43502 | 0.0 | 1.69 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.042553 | 0.042553 | 0.042553 | 0.0 | 0.17 Other | | 0.9697 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 979301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979301 -211.65889 -211.65889 0.67798066 -1.0186293 1.2976849 1.7548864 -211.65889 0 979400 -211.65889 -211.65889 -0.0032541011 -0.0064947515 -0.043099055 0.039831503 -211.65889 0 979500 -211.6589 -211.6589 -0.41485761 -0.33449754 -0.48332169 -0.42675361 -211.6589 0 979600 -211.6589 -211.6589 0.0095802023 0.0063406279 0.019145224 0.0032547546 -211.6589 0 979700 -211.6589 -211.6589 -0.00039343112 -0.00079275875 -0.0003921982 4.6636064e-06 -211.6589 0 979800 -211.6589 -211.6589 -0.00093398989 -0.0016141826 -0.0013889443 0.0002011572 -211.6589 0 979900 -211.6589 -211.6589 -5.6619047e-06 4.1970897e-05 2.4692181e-05 -8.3648793e-05 -211.6589 0 980000 -211.6589 -211.6589 -2.1594618e-06 -3.3591007e-06 -2.5648408e-06 -5.5444394e-07 -211.6589 0 980004 -211.6589 -211.6589 -1.8370434e-06 -2.0173612e-06 -2.9579038e-06 -5.3586524e-07 -211.6589 0 Loop time of 21.4451 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 = -211.658886661 -211.658895323 -211.658895323 Force two-norm initial, final = 0.0101081 1.14219e-08 Force max component initial, final = 0.00551037 9.28784e-09 Final line search alpha, max atom move = 1 9.28784e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.16 | 20.16 | 20.16 | 0.0 | 94.01 Neigh | 0.088959 | 0.088959 | 0.088959 | 0.0 | 0.41 Comm | 0.32469 | 0.32469 | 0.32469 | 0.0 | 1.51 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.038351 | 0.038351 | 0.038351 | 0.0 | 0.18 Other | | 0.8324 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 980004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980004 -211.67162 -211.67162 -7.8460726 11.106196 1.0908894 -35.735303 -211.67162 0 980100 -211.6717 -211.6717 -0.20908779 -0.65376939 0.51338158 -0.48687558 -211.6717 0 980200 -211.67171 -211.67171 0.0081180801 0.10782693 0.039510241 -0.12298293 -211.67171 0 980300 -211.67171 -211.67171 0.0059331924 -0.010929685 0.020057156 0.0086721063 -211.67171 0 980400 -211.67171 -211.67171 0.0049306847 -0.0055947787 0.014231147 0.0061556856 -211.67171 0 980500 -211.67171 -211.67171 -0.025967312 -0.049796168 -0.0030788809 -0.025026886 -211.67171 0 980600 -211.67171 -211.67171 0.00021143641 0.0075392024 -0.0040973396 -0.0028075536 -211.67171 0 980700 -211.67171 -211.67171 0.002843248 0.0069154976 -0.0023355948 0.0039498411 -211.67171 0 980779 -211.67171 -211.67171 -3.0960036e-06 2.3284582e-06 -7.1289561e-06 -4.4875129e-06 -211.67171 0 Loop time of 24.08 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.671616657 -211.671706125 -211.671706125 Force two-norm initial, final = 0.119577 3.62275e-07 Force max component initial, final = 0.11221 1.06161e-07 Final line search alpha, max atom move = 1 1.06161e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.032 | 22.032 | 22.032 | 0.0 | 91.50 Neigh | 0.55511 | 0.55511 | 0.55511 | 0.0 | 2.31 Comm | 0.38011 | 0.38011 | 0.38011 | 0.0 | 1.58 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0017216 | 0.0017216 | 0.0017216 | 0.0 | 0.01 Other | | 1.11 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 980779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980779 -211.69741 -211.69741 -12.286816 26.808664 4.6359824 -68.305094 -211.69741 0 980800 -211.69769 -211.69769 -13.379257 -5.4688252 -18.351523 -16.317422 -211.69769 0 980900 -211.69774 -211.69774 -0.60389309 -1.1089179 -0.42816239 -0.27459897 -211.69774 0 981000 -211.69774 -211.69774 0.12671705 0.082905667 0.24725978 0.049985716 -211.69774 0 981100 -211.69774 -211.69774 0.26143777 0.14626022 0.095274887 0.54277819 -211.69774 0 981200 -211.69774 -211.69774 0.0042338361 -0.005531751 0.0025876196 0.01564564 -211.69774 0 981300 -211.69774 -211.69774 0.0011043785 0.0051290944 -0.0013379525 -0.00047800648 -211.69774 0 981400 -211.69774 -211.69774 0.0021980183 0.0023321169 0.0024499566 0.0018119813 -211.69774 0 981500 -211.69774 -211.69774 8.7143367e-07 1.3974655e-05 -2.2093939e-05 1.0733585e-05 -211.69774 0 981600 -211.69774 -211.69774 4.6968874e-08 -8.7046646e-09 2.4072219e-09 1.4720406e-07 -211.69774 0 981672 -211.69774 -211.69774 6.5373952e-09 2.3544654e-09 8.2059822e-09 9.0517379e-09 -211.69774 0 Loop time of 27.2066 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.697413884 -211.697743299 -211.697743299 Force two-norm initial, final = 0.234757 9.52522e-11 Force max component initial, final = 0.214466 2.84223e-11 Final line search alpha, max atom move = 1 2.84223e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.525 | 25.525 | 25.525 | 0.0 | 93.82 Neigh | 0.33346 | 0.33346 | 0.33346 | 0.0 | 1.23 Comm | 0.33747 | 0.33747 | 0.33747 | 0.0 | 1.24 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.01 Other | | 1.009 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 981672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981672 -211.73591 -211.73591 -14.517686 42.10695 7.8144865 -93.474495 -211.73591 0 981700 -211.73652 -211.73652 10.642757 3.3520719 14.901274 13.674925 -211.73652 0 981800 -211.73659 -211.73659 -0.60437589 0.38666743 0.075497649 -2.2752928 -211.73659 0 981900 -211.7366 -211.7366 -0.024964055 -0.31116711 0.094159242 0.1421157 -211.7366 0 982000 -211.7366 -211.7366 0.074368956 -0.35291576 0.47324312 0.10277951 -211.7366 0 982100 -211.7366 -211.7366 0.069430911 0.12752975 0.11578268 -0.035019701 -211.7366 0 982200 -211.7366 -211.7366 -0.058659564 0.010404154 -0.073982235 -0.11240061 -211.7366 0 982300 -211.7366 -211.7366 -0.0085448549 -0.005909489 0.00015016511 -0.019875241 -211.7366 0 982400 -211.7366 -211.7366 -0.00015456225 -0.00010890768 -0.00040180794 4.7028869e-05 -211.7366 0 982500 -211.7366 -211.7366 -4.726835e-06 -0.00021132326 3.1157577e-05 0.00016598518 -211.7366 0 982600 -211.7366 -211.7366 1.13675e-06 -2.6531821e-06 4.7549524e-06 1.3084796e-06 -211.7366 0 982700 -211.7366 -211.7366 -2.5608441e-08 -2.7412411e-08 -2.7641615e-08 -2.1771296e-08 -211.7366 0 982782 -211.7366 -211.7366 -2.593511e-09 1.1881593e-10 -3.2929874e-09 -4.6063616e-09 -211.7366 0 Loop time of 34.6847 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 = -211.735905927 -211.736597598 -211.736597598 Force two-norm initial, final = 0.328769 1.81795e-11 Force max component initial, final = 0.293462 1.44628e-11 Final line search alpha, max atom move = 1 1.44628e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.728 | 31.728 | 31.728 | 0.0 | 91.48 Neigh | 0.82869 | 0.82869 | 0.82869 | 0.0 | 2.39 Comm | 0.67196 | 0.67196 | 0.67196 | 0.0 | 1.94 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0023923 | 0.0023923 | 0.0023923 | 0.0 | 0.01 Other | | 1.453 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 982782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982782 -211.78625 -211.78625 -22.384569 50.438336 8.7198862 -126.31193 -211.78625 0 982800 -211.78727 -211.78727 1.7463766 5.172403 -4.8266492 4.8933759 -211.78727 0 982900 -211.78745 -211.78745 0.47733423 0.29922611 0.58946204 0.54331455 -211.78745 0 983000 -211.78746 -211.78746 -0.025147526 0.33764713 -0.30132222 -0.11176749 -211.78746 0 983100 -211.78746 -211.78746 -0.33707932 -0.22138193 -0.56138617 -0.22846985 -211.78746 0 983200 -211.78746 -211.78746 -0.0025367267 -0.032928831 -0.017134165 0.042452816 -211.78746 0 983300 -211.78746 -211.78746 -0.011543236 -0.0028417493 -0.024383079 -0.0074048788 -211.78746 0 983400 -211.78746 -211.78746 -0.00032566886 -0.00043042198 -0.00028905528 -0.00025752934 -211.78746 0 983500 -211.78746 -211.78746 -9.90778e-06 -1.4262782e-05 -1.4320244e-05 -1.1403139e-06 -211.78746 0 983552 -211.78746 -211.78746 -3.1384778e-08 -1.5868556e-08 -2.4699924e-08 -5.3585854e-08 -211.78746 0 Loop time of 24.2162 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.786247035 -211.787459257 -211.787459257 Force two-norm initial, final = 0.435443 5.47592e-09 Force max component initial, final = 0.396502 1.21744e-09 Final line search alpha, max atom move = 0.5 6.08721e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.354 | 22.354 | 22.354 | 0.0 | 92.31 Neigh | 0.57304 | 0.57304 | 0.57304 | 0.0 | 2.37 Comm | 0.26877 | 0.26877 | 0.26877 | 0.0 | 1.11 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.01 Other | | 1.019 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 983552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983552 -211.84765 -211.84765 -28.648318 56.826204 11.831421 -154.60258 -211.84765 0 983600 -211.84932 -211.84932 -0.79869241 6.9920836 -9.1101294 -0.2780314 -211.84932 0 983700 -211.84942 -211.84942 -1.4905752 -4.0954756 0.56909481 -0.94534474 -211.84942 0 983800 -211.84943 -211.84943 0.20514082 0.49150076 -1.2603659 1.3842876 -211.84943 0 983900 -211.84944 -211.84944 1.2520172 1.9425407 1.4458589 0.36765202 -211.84944 0 984000 -211.84944 -211.84944 -0.14285808 -0.27423349 0.098066557 -0.25240731 -211.84944 0 984100 -211.84944 -211.84944 -0.031640169 0.10824746 -0.089489798 -0.11367817 -211.84944 0 984200 -211.84944 -211.84944 0.11115367 0.1610936 0.021913232 0.15045419 -211.84944 0 984300 -211.84944 -211.84944 -0.0028156132 -0.0014748023 -0.0059303172 -0.0010417202 -211.84944 0 984400 -211.84944 -211.84944 -0.0023928131 -0.0029232536 -0.0027686249 -0.0014865609 -211.84944 0 984500 -211.84944 -211.84944 5.6697641e-05 4.7123535e-05 5.5178298e-05 6.779109e-05 -211.84944 0 984600 -211.84944 -211.84944 5.5772782e-08 -3.870653e-07 3.1937724e-07 2.350064e-07 -211.84944 0 984700 -211.84944 -211.84944 -8.5761156e-10 2.7684616e-09 -3.0049332e-09 -2.3363631e-09 -211.84944 0 984800 -211.84944 -211.84944 -1.7798981e-09 -1.2553383e-09 -1.9837258e-09 -2.1006301e-09 -211.84944 0 984870 -211.84944 -211.84944 1.8548662e-09 2.6599032e-09 -6.5280304e-12 2.9112233e-09 -211.84944 0 Loop time of 41.3407 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.847645068 -211.849440844 -211.849440844 Force two-norm initial, final = 0.527507 1.27102e-11 Force max component initial, final = 0.485212 9.13783e-12 Final line search alpha, max atom move = 1 9.13783e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.616 | 37.616 | 37.616 | 0.0 | 90.99 Neigh | 1.317 | 1.317 | 1.317 | 0.0 | 3.19 Comm | 0.76247 | 0.76247 | 0.76247 | 0.0 | 1.84 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.0028038 | 0.0028038 | 0.0028038 | 0.0 | 0.01 Other | | 1.641 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 984870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984870 -211.91867 -211.91867 -31.792018 64.557088 15.573294 -175.50644 -211.91867 0 984900 -211.92088 -211.92088 8.9828929 20.681794 15.577608 -9.3107231 -211.92088 0 985000 -211.92106 -211.92106 0.038657082 0.30449953 0.1059311 -0.29445938 -211.92106 0 985100 -211.92106 -211.92106 -0.4657414 -1.1590676 0.42999577 -0.66815232 -211.92106 0 985200 -211.92106 -211.92106 -0.37759643 -0.76248494 -0.4335937 0.063289357 -211.92106 0 985300 -211.92107 -211.92107 0.19620311 0.11979946 0.12188692 0.34692295 -211.92107 0 985400 -211.92107 -211.92107 -0.11794464 -0.15456209 -0.15366172 -0.045610099 -211.92107 0 985500 -211.92107 -211.92107 0.025915258 0.050339971 0.010481072 0.016924731 -211.92107 0 985600 -211.92107 -211.92107 -0.0013986032 -0.00085265268 -0.0021754368 -0.0011677201 -211.92107 0 985679 -211.92107 -211.92107 -2.7970043e-06 2.0412352e-06 -8.5191153e-06 -1.9131327e-06 -211.92107 0 Loop time of 25.678 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 = -211.918673068 -211.921065745 -211.921065745 Force two-norm initial, final = 0.599464 1.24269e-07 Force max component initial, final = 0.550686 2.84344e-08 Final line search alpha, max atom move = 1 2.84344e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.913 | 22.913 | 22.913 | 0.0 | 89.23 Neigh | 1.2368 | 1.2368 | 1.2368 | 0.0 | 4.82 Comm | 0.48693 | 0.48693 | 0.48693 | 0.0 | 1.90 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.017956 | 0.017956 | 0.017956 | 0.0 | 0.07 Other | | 1.023 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 985679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985679 -211.99745 -211.99745 -32.432097 68.068438 23.23317 -188.5979 -211.99745 0 985700 -211.99983 -211.99983 7.625283 -0.27421136 12.377075 10.772985 -211.99983 0 985800 -212.00032 -212.00032 -1.0794433 -0.59769629 -1.7367979 -0.90383585 -212.00032 0 985900 -212.00035 -212.00035 -0.31499081 0.90655064 -1.377487 -0.47403604 -212.00035 0 986000 -212.00036 -212.00036 0.24656479 0.067403369 0.42427217 0.24801884 -212.00036 0 986100 -212.00036 -212.00036 -0.016560609 0.00070734495 -0.026850301 -0.023538871 -212.00036 0 986200 -212.00036 -212.00036 -0.00078851047 -0.0025623918 0.00080391753 -0.00060705709 -212.00036 0 986300 -212.00036 -212.00036 -0.0057982568 -0.0011085764 -0.011460536 -0.0048256576 -212.00036 0 986400 -212.00036 -212.00036 9.3998801e-06 1.7133076e-05 2.108798e-06 8.9577664e-06 -212.00036 0 986500 -212.00036 -212.00036 1.4596843e-07 1.7377978e-07 1.3919341e-07 1.2493211e-07 -212.00036 0 986548 -212.00036 -212.00036 9.5839293e-09 -2.9139265e-08 -5.8999238e-09 6.3790977e-08 -212.00036 0 Loop time of 27.7169 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 = -211.997450466 -212.000356592 -212.000356592 Force two-norm initial, final = 0.645101 2.37382e-10 Force max component initial, final = 0.591604 2.00143e-10 Final line search alpha, max atom move = 1 2.00143e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.82 | 24.82 | 24.82 | 0.0 | 89.55 Neigh | 1.0978 | 1.0978 | 1.0978 | 0.0 | 3.96 Comm | 0.44764 | 0.44764 | 0.44764 | 0.0 | 1.62 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.01 Other | | 1.349 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986548 -212.08145 -212.08145 -33.82868 66.501055 29.624535 -197.61163 -212.08145 0 986600 -212.0845 -212.0845 -7.881149 -23.008742 1.3834297 -2.0181348 -212.0845 0 986700 -212.08473 -212.08473 -0.079588774 0.21243698 -0.08994169 -0.36126161 -212.08473 0 986800 -212.08473 -212.08473 0.059716671 0.024378816 0.075800394 0.078970803 -212.08473 0 986900 -212.08473 -212.08473 0.28261992 0.65932766 0.52771063 -0.33917853 -212.08473 0 987000 -212.08473 -212.08473 0.0015999923 0.0064901878 -0.00033194194 -0.0013582689 -212.08473 0 987100 -212.08473 -212.08473 1.0772272e-05 -5.9230353e-06 6.3053469e-06 3.1934503e-05 -212.08473 0 987200 -212.08473 -212.08473 -1.0623181e-07 -2.4532581e-07 -4.2922345e-07 3.5585383e-07 -212.08473 0 987300 -212.08473 -212.08473 1.1715259e-09 4.4637544e-07 -4.5711997e-07 1.4259111e-08 -212.08473 0 987362 -212.08473 -212.08473 -6.998942e-09 -1.3524527e-08 2.365684e-09 -9.8379827e-09 -212.08473 0 Loop time of 26.1444 on 1 procs for 814 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 = -212.081447981 -212.084729266 -212.084729266 Force two-norm initial, final = 0.673192 5.30982e-11 Force max component initial, final = 0.619705 4.23894e-11 Final line search alpha, max atom move = 1 4.23894e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.752 | 23.752 | 23.752 | 0.0 | 90.85 Neigh | 0.8782 | 0.8782 | 0.8782 | 0.0 | 3.36 Comm | 0.40055 | 0.40055 | 0.40055 | 0.0 | 1.53 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.01 Other | | 1.112 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 987362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987362 -212.16752 -212.16752 -34.222196 59.744281 34.882065 -197.29293 -212.16752 0 987400 -212.17067 -212.17067 3.3282755 -5.6811415 15.863708 -0.19773942 -212.17067 0 987500 -212.17095 -212.17095 0.31113658 -2.2183763 0.066125291 3.0856607 -212.17095 0 987600 -212.17095 -212.17095 -0.12863375 -0.14030476 -0.10987178 -0.13572471 -212.17095 0 987700 -212.17095 -212.17095 -0.0087081213 -0.095306412 -0.14885006 0.21803211 -212.17095 0 987800 -212.17095 -212.17095 -0.073083305 -0.099908639 -0.10662749 -0.012713789 -212.17095 0 987900 -212.17095 -212.17095 -0.011771533 -0.02438829 -0.025326748 0.014400439 -212.17095 0 988000 -212.17095 -212.17095 -0.00043041776 0.0012979374 0.0015317063 -0.0041208969 -212.17095 0 988018 -212.17095 -212.17095 4.7452732e-05 0.0022593407 0.002426549 -0.0045435314 -212.17095 0 Loop time of 20.8671 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 = -212.167524754 -212.170948495 -212.170948495 Force two-norm initial, final = 0.668723 1.8581e-05 Force max component initial, final = 0.618531 1.42481e-05 Final line search alpha, max atom move = 1 1.42481e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 89.20 Neigh | 0.79862 | 0.79862 | 0.79862 | 0.0 | 3.83 Comm | 0.36226 | 0.36226 | 0.36226 | 0.0 | 1.74 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.01 Other | | 1.091 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 988018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988018 -212.25193 -212.25193 -29.543651 49.099126 47.268341 -184.99842 -212.25193 0 988100 -212.25512 -212.25512 -0.96167425 -1.0917656 0.049381366 -1.8426385 -212.25512 0 988200 -212.25519 -212.25519 -0.11025424 -0.84061613 0.17411892 0.3357345 -212.25519 0 988300 -212.25519 -212.25519 -0.076163536 0.25871435 -0.19382468 -0.29338027 -212.25519 0 988400 -212.25519 -212.25519 -0.20388674 -0.26792268 -0.10621668 -0.23752084 -212.25519 0 988500 -212.25519 -212.25519 0.094804676 0.085996009 0.15492773 0.043490285 -212.25519 0 988600 -212.25519 -212.25519 0.0026765551 -0.0078889647 0.016145405 -0.00022677473 -212.25519 0 988700 -212.25519 -212.25519 0.00054766446 -0.0059714084 0.006573727 0.0010406748 -212.25519 0 988800 -212.25519 -212.25519 -0.0046787022 -0.0041689324 -0.0038721891 -0.0059949849 -212.25519 0 988900 -212.25519 -212.25519 1.1593378e-06 -2.3437983e-06 -1.3019444e-05 1.8841256e-05 -212.25519 0 989000 -212.25519 -212.25519 1.2928185e-07 1.6707676e-07 8.7983609e-08 1.3278517e-07 -212.25519 0 989078 -212.25519 -212.25519 1.8430279e-08 7.8376933e-08 -2.0261893e-08 -2.8242027e-09 -212.25519 0 Loop time of 33.3167 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 = -212.251933203 -212.255192436 -212.255192436 Force two-norm initial, final = 0.631153 2.54351e-10 Force max component initial, final = 0.579825 2.45531e-10 Final line search alpha, max atom move = 1 2.45531e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.519 | 30.519 | 30.519 | 0.0 | 91.60 Neigh | 0.79591 | 0.79591 | 0.79591 | 0.0 | 2.39 Comm | 0.54919 | 0.54919 | 0.54919 | 0.0 | 1.65 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 0.01 Other | | 1.45 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 989078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989078 -212.33056 -212.33056 -27.178919 32.447644 54.643108 -168.62751 -212.33056 0 989100 -212.33285 -212.33285 38.412247 28.172255 61.328275 25.736211 -212.33285 0 989200 -212.33332 -212.33332 -0.87695046 -2.4224354 -1.1083608 0.89994491 -212.33332 0 989300 -212.33334 -212.33334 0.45437902 0.97915993 0.43149578 -0.047518639 -212.33334 0 989400 -212.33334 -212.33334 0.28763288 0.52021384 0.53901868 -0.19633387 -212.33334 0 989500 -212.33335 -212.33335 -0.10966833 0.13312212 -0.019934221 -0.44219288 -212.33335 0 989600 -212.33335 -212.33335 0.014272198 0.13959874 -0.087837228 -0.0089449153 -212.33335 0 989700 -212.33335 -212.33335 0.0030917142 0.025783322 -0.025828552 0.0093203721 -212.33335 0 989800 -212.33335 -212.33335 1.712716e-05 0.00029903081 0.00031609894 -0.00056374827 -212.33335 0 989889 -212.33335 -212.33335 8.524705e-06 1.0307718e-05 9.7644983e-06 5.5018987e-06 -212.33335 0 Loop time of 25.7851 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.33056444 -212.333346495 -212.333346495 Force two-norm initial, final = 0.577071 6.34027e-08 Force max component initial, final = 0.528377 3.22859e-08 Final line search alpha, max atom move = 1 3.22859e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.576 | 23.576 | 23.576 | 0.0 | 91.43 Neigh | 0.73562 | 0.73562 | 0.73562 | 0.0 | 2.85 Comm | 0.40133 | 0.40133 | 0.40133 | 0.0 | 1.56 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.01 Other | | 1.07 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 989889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989889 -212.39909 -212.39909 -24.706286 10.258776 63.637859 -148.01549 -212.39909 0 989900 -212.40056 -212.40056 22.745254 37.615383 19.38757 11.232807 -212.40056 0 990000 -212.40114 -212.40114 7.3060066 11.856844 8.9158997 1.145276 -212.40114 0 990100 -212.40122 -212.40122 -0.23108654 1.5936872 -0.92450459 -1.3624422 -212.40122 0 990200 -212.40122 -212.40122 -0.43199906 -0.2677248 -0.61715541 -0.41111698 -212.40122 0 990300 -212.40122 -212.40122 0.14359271 -0.0096266788 0.12305414 0.31735068 -212.40122 0 990400 -212.40122 -212.40122 -0.090851939 -0.013484591 0.039190518 -0.29826174 -212.40122 0 990500 -212.40122 -212.40122 -0.12214924 -0.12628631 -0.1582649 -0.081896524 -212.40122 0 990600 -212.40122 -212.40122 -0.073594727 -0.13565633 -0.043145541 -0.041982308 -212.40122 0 990700 -212.40122 -212.40122 0.032880597 0.016608828 0.044225994 0.037806969 -212.40122 0 990800 -212.40122 -212.40122 0.022538101 0.043494501 -0.0046177206 0.028737523 -212.40122 0 990900 -212.40122 -212.40122 0.010923234 0.010185112 0.033345473 -0.010760883 -212.40122 0 991000 -212.40122 -212.40122 -0.00024307792 -0.00013753578 -0.027309617 0.026717919 -212.40122 0 991100 -212.40122 -212.40122 3.4558249e-05 0.0032155541 -0.0038156361 0.00070375677 -212.40122 0 991200 -212.40122 -212.40122 0.00011550287 -5.1622996e-05 -4.420865e-05 0.00044234026 -212.40122 0 991300 -212.40122 -212.40122 -3.9387872e-09 -4.5590427e-06 8.7559252e-06 -4.2086988e-06 -212.40122 0 991313 -212.40122 -212.40122 -3.354507e-07 -7.9228755e-07 3.8542036e-07 -5.994849e-07 -212.40122 0 Loop time of 45.2271 on 1 procs for 1424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399089626 -212.401222491 -212.401222491 Force two-norm initial, final = 0.516234 1.8205e-08 Force max component initial, final = 0.463691 4.18323e-09 Final line search alpha, max atom move = 1 4.18323e-09 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.152 | 41.152 | 41.152 | 0.0 | 90.99 Neigh | 1.3472 | 1.3472 | 1.3472 | 0.0 | 2.98 Comm | 0.82366 | 0.82366 | 0.82366 | 0.0 | 1.82 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.00 Modify | 0.024361 | 0.024361 | 0.024361 | 0.0 | 0.05 Other | | 1.879 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 195 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991313 -212.45405 -212.45405 -15.985347 -9.1687857 73.324744 -112.112 -212.45405 0 991400 -212.45533 -212.45533 -0.98512031 1.338876 -1.2202472 -3.0739898 -212.45533 0 991500 -212.45537 -212.45537 0.72802873 1.3091684 0.38831093 0.48660684 -212.45537 0 991600 -212.45538 -212.45538 0.11708443 0.087837194 0.12184439 0.14157172 -212.45538 0 991700 -212.45538 -212.45538 0.097077366 0.096472856 0.12772206 0.067037178 -212.45538 0 991800 -212.45538 -212.45538 0.0018349142 0.0021602998 0.0026409604 0.00070348228 -212.45538 0 991900 -212.45538 -212.45538 8.3082778e-05 6.6359176e-05 0.00025491824 -7.2029081e-05 -212.45538 0 992000 -212.45538 -212.45538 -1.6542307e-05 8.5840905e-06 -1.1525446e-06 -5.7058466e-05 -212.45538 0 992100 -212.45538 -212.45538 -2.7558094e-08 -7.1173369e-08 1.2353584e-08 -2.3854497e-08 -212.45538 0 992164 -212.45538 -212.45538 2.8802365e-09 2.1826442e-08 -2.3774369e-08 1.0588637e-08 -212.45538 0 Loop time of 26.9953 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.454045122 -212.455378888 -212.455378888 Force two-norm initial, final = 0.428535 1.10525e-10 Force max component initial, final = 0.351149 7.4437e-11 Final line search alpha, max atom move = 1 7.4437e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.628 | 24.628 | 24.628 | 0.0 | 91.23 Neigh | 0.81587 | 0.81587 | 0.81587 | 0.0 | 3.02 Comm | 0.33099 | 0.33099 | 0.33099 | 0.0 | 1.23 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 0.01 Other | | 1.218 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 992164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992164 -212.49273 -212.49273 -14.443187 -37.424982 77.627524 -83.532102 -212.49273 0 992200 -212.4934 -212.4934 -1.7442042 -1.4531086 -1.0363614 -2.7431426 -212.4934 0 992300 -212.49345 -212.49345 -0.65861965 -1.2228069 -0.029649768 -0.72340224 -212.49345 0 992400 -212.49345 -212.49345 -0.2690861 -0.36281021 -0.20335293 -0.24109515 -212.49345 0 992500 -212.49345 -212.49345 0.00041165849 -0.0018635925 0.0045467876 -0.0014482196 -212.49345 0 992600 -212.49345 -212.49345 -0.003900574 0.0053501573 -0.0068003349 -0.010251544 -212.49345 0 992700 -212.49345 -212.49345 -1.762097e-05 -2.4136907e-05 -8.757195e-06 -1.9968809e-05 -212.49345 0 Loop time of 17.0198 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 = -212.492730078 -212.493454732 -212.493454732 Force two-norm initial, final = 0.380364 1.53819e-07 Force max component initial, final = 0.261606 7.55969e-08 Final line search alpha, max atom move = 1 7.55969e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.397 | 15.397 | 15.397 | 0.0 | 90.47 Neigh | 0.64095 | 0.64095 | 0.64095 | 0.0 | 3.77 Comm | 0.34315 | 0.34315 | 0.34315 | 0.0 | 2.02 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.01 Other | | 0.6369 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 992700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992700 -212.51442 -212.51442 -4.7355495 -53.929267 83.008231 -43.285612 -212.51442 0 992800 -212.51468 -212.51468 1.2234454 0.6680132 1.8077069 1.194616 -212.51468 0 992900 -212.51469 -212.51469 0.0446772 -0.530952 -0.14717641 0.81216001 -212.51469 0 993000 -212.51469 -212.51469 0.2516698 0.38457639 -0.18506452 0.55549755 -212.51469 0 993100 -212.51469 -212.51469 -0.015956125 0.13123491 -0.076596276 -0.10250701 -212.51469 0 993200 -212.51469 -212.51469 -0.0033837209 0.014181176 0.0014736709 -0.02580601 -212.51469 0 993300 -212.51469 -212.51469 -0.00095976434 -0.0091090418 -0.012120545 0.018350293 -212.51469 0 993400 -212.51469 -212.51469 -0.0099964123 -0.016264267 -0.0066853373 -0.0070396325 -212.51469 0 993500 -212.51469 -212.51469 0.00036190211 0.00028586303 2.4083772e-05 0.00077575953 -212.51469 0 993600 -212.51469 -212.51469 -0.00014635003 -0.00012105511 8.2640775e-05 -0.00040063576 -212.51469 0 993689 -212.51469 -212.51469 1.2234645e-05 -1.3755675e-05 -7.2482234e-05 0.00012294184 -212.51469 0 Loop time of 30.3668 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.514418747 -212.514688521 -212.514688521 Force two-norm initial, final = 0.339888 5.05494e-07 Force max component initial, final = 0.259942 3.85036e-07 Final line search alpha, max atom move = 1 3.85036e-07 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.37 | 28.37 | 28.37 | 0.0 | 93.42 Neigh | 0.42077 | 0.42077 | 0.42077 | 0.0 | 1.39 Comm | 0.38719 | 0.38719 | 0.38719 | 0.0 | 1.28 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.07 Other | | 1.166 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 993689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993689 -212.52001 -212.52001 -2.305563 -78.473076 83.503463 -11.947077 -212.52001 0 993700 -212.52012 -212.52012 0.29364444 -0.28786516 0.35069865 0.81809982 -212.52012 0 993800 -212.52013 -212.52013 -0.073981862 0.13383063 -0.36194053 0.0061643221 -212.52013 0 993900 -212.52013 -212.52013 -0.070126532 -0.18002767 0.13406411 -0.16441604 -212.52013 0 994000 -212.52013 -212.52013 0.026264652 -0.066830848 -0.066349272 0.21197407 -212.52013 0 994100 -212.52013 -212.52013 -0.015895887 -0.016243912 -0.028168131 -0.0032756178 -212.52013 0 994200 -212.52013 -212.52013 0.0014301202 0.0029179773 4.7445079e-05 0.0013249382 -212.52013 0 994300 -212.52013 -212.52013 3.497513e-05 6.188481e-05 1.585863e-05 2.7181952e-05 -212.52013 0 994400 -212.52013 -212.52013 5.2117643e-07 1.8903381e-07 -9.3768111e-07 2.3121766e-06 -212.52013 0 994500 -212.52013 -212.52013 2.4161937e-09 -5.1258887e-09 3.642675e-09 8.7317947e-09 -212.52013 0 994600 -212.52013 -212.52013 9.7796729e-10 1.4566512e-09 -1.2556058e-09 2.7328565e-09 -212.52013 0 994700 -212.52013 -212.52013 1.8726079e-09 -5.0601467e-10 3.5627175e-09 2.5611207e-09 -212.52013 0 994771 -212.52013 -212.52013 4.9790271e-10 5.3362506e-10 -1.6867294e-09 2.6468125e-09 -212.52013 0 Loop time of 33.012 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.520014321 -212.520128976 -212.520128976 Force two-norm initial, final = 0.360924 1.02645e-11 Force max component initial, final = 0.261485 8.28848e-12 Final line search alpha, max atom move = 1 8.28848e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.186 | 31.186 | 31.186 | 0.0 | 94.47 Neigh | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.39 Comm | 0.43553 | 0.43553 | 0.43553 | 0.0 | 1.32 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.018632 | 0.018632 | 0.018632 | 0.0 | 0.06 Other | | 1.242 | | | 3.76 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: 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 = 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 : 994771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994771 -212.51222 -212.51222 0.73981945 -95.184703 82.457027 14.947135 -212.51222 0 994800 -212.51236 -212.51236 0.39086468 -1.0559194 2.7024379 -0.47392447 -212.51236 0 994900 -212.51236 -212.51236 0.29356959 -0.0092666959 0.30859338 0.58138209 -212.51236 0 995000 -212.51236 -212.51236 0.032173731 0.026205448 -0.09095334 0.16126908 -212.51236 0 995100 -212.51236 -212.51236 -0.036538108 -0.015395059 -0.053077542 -0.041141722 -212.51236 0 995200 -212.51236 -212.51236 0.002281003 -0.017347935 0.024636356 -0.00044541208 -212.51236 0 995300 -212.51236 -212.51236 0.0025170069 -0.0017285783 0.0067270361 0.002552563 -212.51236 0 995378 -212.51236 -212.51236 0.0024091134 0.0044361097 -0.00037261756 0.003163848 -212.51236 0 Loop time of 18.5384 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.512220875 -212.512360346 -212.512360346 Force two-norm initial, final = 0.397315 1.76442e-05 Force max component initial, final = 0.29806 1.38971e-05 Final line search alpha, max atom move = 1 1.38971e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.101 | 17.101 | 17.101 | 0.0 | 92.24 Neigh | 0.17958 | 0.17958 | 0.17958 | 0.0 | 0.97 Comm | 0.31284 | 0.31284 | 0.31284 | 0.0 | 1.69 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.9437 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 : 995378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995378 -212.49513 -212.49513 3.875273 -99.515034 75.991553 35.1493 -212.49513 0 995400 -212.49535 -212.49535 -0.6690131 -0.15957747 -1.5913114 -0.25615045 -212.49535 0 995500 -212.49536 -212.49536 -0.22846757 -0.32646953 -0.076108915 -0.28282426 -212.49536 0 995600 -212.49536 -212.49536 -0.082815035 -0.12966062 0.025559067 -0.14434355 -212.49536 0 995700 -212.49536 -212.49536 0.056618217 0.038686507 0.076307699 0.054860444 -212.49536 0 995800 -212.49536 -212.49536 -0.010209477 0.017049971 -0.13212185 0.084443448 -212.49536 0 995900 -212.49536 -212.49536 -0.0031915035 -0.0039981353 -0.0053937414 -0.00018263372 -212.49536 0 996000 -212.49536 -212.49536 -0.0004848878 0.0011084243 -0.00081147159 -0.0017516161 -212.49536 0 996100 -212.49536 -212.49536 0.0010515682 0.0010309589 0.0010568211 0.0010669245 -212.49536 0 996200 -212.49536 -212.49536 1.0740703e-08 -3.1907844e-07 3.8760924e-07 -3.6308684e-08 -212.49536 0 996300 -212.49536 -212.49536 8.9794226e-10 3.2463896e-08 -3.1994908e-08 2.2248387e-09 -212.49536 0 996377 -212.49536 -212.49536 -3.2831731e-10 -1.2951222e-10 2.3364185e-10 -1.0890815e-09 -212.49536 0 Loop time of 30.686 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 = -212.495129301 -212.495364363 -212.495364363 Force two-norm initial, final = 0.408091 4.34612e-12 Force max component initial, final = 0.311621 3.41004e-12 Final line search alpha, max atom move = 1 3.41004e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.667 | 28.667 | 28.667 | 0.0 | 93.42 Neigh | 0.29766 | 0.29766 | 0.29766 | 0.0 | 0.97 Comm | 0.44828 | 0.44828 | 0.44828 | 0.0 | 1.46 Output | 0.016771 | 0.016771 | 0.016771 | 0.0 | 0.05 Modify | 0.0021963 | 0.0021963 | 0.0021963 | 0.0 | 0.01 Other | | 1.254 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 996377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996377 -212.47291 -212.47291 6.3990312 -96.485688 69.433109 46.249672 -212.47291 0 996400 -212.47319 -212.47319 -9.3038147 -9.055847 -15.498679 -3.3569186 -212.47319 0 996500 -212.47321 -212.47321 0.29738071 -0.7724905 2.0268087 -0.36217609 -212.47321 0 996600 -212.47322 -212.47322 0.07944779 -0.12418848 0.32456218 0.037969673 -212.47322 0 996700 -212.47322 -212.47322 -0.048316467 0.037515419 0.035821975 -0.21828679 -212.47322 0 996800 -212.47322 -212.47322 0.004585415 0.013672464 -0.00042294474 0.00050672549 -212.47322 0 996900 -212.47322 -212.47322 0.0057391833 0.020928782 -0.0036758937 -3.5338966e-05 -212.47322 0 997000 -212.47322 -212.47322 0.00033658437 0.0015014744 0.0003501749 -0.0008418962 -212.47322 0 997100 -212.47322 -212.47322 -1.0196645e-05 -7.9005156e-06 -7.6415667e-06 -1.5047854e-05 -212.47322 0 997200 -212.47322 -212.47322 -2.9504309e-10 -1.1752941e-09 -7.6092788e-10 1.0510927e-09 -212.47322 0 997212 -212.47322 -212.47322 -2.3477495e-09 3.8775864e-09 -5.2545284e-09 -5.6663066e-09 -212.47322 0 Loop time of 25.9562 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.472905338 -212.473217457 -212.473217457 Force two-norm initial, final = 0.400913 2.82233e-11 Force max component initial, final = 0.30214 1.7742e-11 Final line search alpha, max atom move = 1 1.7742e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.816 | 23.816 | 23.816 | 0.0 | 91.76 Neigh | 0.71038 | 0.71038 | 0.71038 | 0.0 | 2.74 Comm | 0.30009 | 0.30009 | 0.30009 | 0.0 | 1.16 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.01 Other | | 1.127 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 997212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997212 -212.44933 -212.44933 8.9264115 -82.58355 59.692102 49.670682 -212.44933 0 997300 -212.44965 -212.44965 -0.50066963 -0.93614775 -0.49481954 -0.071041595 -212.44965 0 997400 -212.44966 -212.44966 0.039545712 0.11656428 0.000784802 0.0012880509 -212.44966 0 997500 -212.44966 -212.44966 0.093284125 0.18707363 0.095083488 -0.0023047386 -212.44966 0 997600 -212.44966 -212.44966 -0.00011996743 -0.0007552201 2.79588e-05 0.000367359 -212.44966 0 997700 -212.44966 -212.44966 -4.3734045e-06 9.2460602e-06 -1.4653845e-05 -7.7124287e-06 -212.44966 0 997718 -212.44966 -212.44966 -2.931902e-05 2.6709945e-06 2.0647956e-05 -0.00011127601 -212.44966 0 Loop time of 15.8419 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.449330696 -212.449655172 -212.449655172 Force two-norm initial, final = 0.356923 3.55917e-07 Force max component initial, final = 0.258616 3.48437e-07 Final line search alpha, max atom move = 1 3.48437e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.385 | 14.385 | 14.385 | 0.0 | 90.80 Neigh | 0.41452 | 0.41452 | 0.41452 | 0.0 | 2.62 Comm | 0.21147 | 0.21147 | 0.21147 | 0.0 | 1.33 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.11 Other | | 0.8134 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 997718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997718 -212.4276 -212.4276 5.0626947 -72.559602 47.020676 40.72701 -212.4276 0 997800 -212.42784 -212.42784 -1.0675268 -1.2332453 -0.60645598 -1.3628791 -212.42784 0 997900 -212.42785 -212.42785 -0.11468144 0.037119715 -0.043047902 -0.33811613 -212.42785 0 998000 -212.42785 -212.42785 -0.63374582 -0.90875593 -0.39272006 -0.59976145 -212.42785 0 998100 -212.42785 -212.42785 -0.50461838 -0.46215042 -0.47461122 -0.57709351 -212.42785 0 998200 -212.42785 -212.42785 0.024226402 0.046874548 -0.017286749 0.043091406 -212.42785 0 998300 -212.42785 -212.42785 -0.064346199 -0.056626078 -0.061204074 -0.075208444 -212.42785 0 998400 -212.42785 -212.42785 0.0066775913 0.0031468087 0.0092239946 0.0076619706 -212.42785 0 998500 -212.42785 -212.42785 -0.00016375405 0.00022499591 -0.000600216 -0.00011604205 -212.42785 0 998600 -212.42785 -212.42785 -2.0287437e-06 -5.3918311e-06 6.1808012e-06 -6.8752013e-06 -212.42785 0 998700 -212.42785 -212.42785 -1.7207663e-06 -2.6701415e-06 -5.8071983e-07 -1.9114376e-06 -212.42785 0 998800 -212.42785 -212.42785 4.7549342e-07 -5.6525834e-07 1.055171e-06 9.3656755e-07 -212.42785 0 998900 -212.42785 -212.42785 -3.2657141e-08 -3.6809329e-08 -1.4253182e-08 -4.6908911e-08 -212.42785 0 999000 -212.42785 -212.42785 1.3796704e-09 1.9823758e-09 6.89273e-10 1.4673624e-09 -212.42785 0 999023 -212.42785 -212.42785 -2.0903409e-09 -3.1432344e-09 -2.3301319e-10 -2.894775e-09 -212.42785 0 Loop time of 40.1564 on 1 procs for 1305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.427601132 -212.427848398 -212.427848398 Force two-norm initial, final = 0.301239 1.42734e-11 Force max component initial, final = 0.22724 9.84705e-12 Final line search alpha, max atom move = 1 9.84705e-12 Iterations, force evaluations = 1305 2609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.308 | 37.308 | 37.308 | 0.0 | 92.91 Neigh | 0.3557 | 0.3557 | 0.3557 | 0.0 | 0.89 Comm | 0.70875 | 0.70875 | 0.70875 | 0.0 | 1.76 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.043697 | 0.043697 | 0.043697 | 0.0 | 0.11 Other | | 1.74 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 999023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999023 -212.41016 -212.41016 6.7743079 -53.766031 35.580727 38.508228 -212.41016 0 999100 -212.41033 -212.41033 -0.13531387 -0.12844872 -0.18074993 -0.096742962 -212.41033 0 999200 -212.41033 -212.41033 0.0053124807 -0.024294826 0.017820993 0.022411275 -212.41033 0 999300 -212.41033 -212.41033 0.0042187631 -0.0070892246 0.011038599 0.0087069153 -212.41033 0 999344 -212.41033 -212.41033 0.0013801992 0.0012782239 0.00082113877 0.0020412349 -212.41033 0 Loop time of 10.1386 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.410163024 -212.410329246 -212.410329246 Force two-norm initial, final = 0.236818 9.71871e-06 Force max component initial, final = 0.168389 6.39248e-06 Final line search alpha, max atom move = 1 6.39248e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0141 | 9.0141 | 9.0141 | 0.0 | 88.91 Neigh | 0.40514 | 0.40514 | 0.40514 | 0.0 | 4.00 Comm | 0.26165 | 0.26165 | 0.26165 | 0.0 | 2.58 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.01 Other | | 0.4569 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999344 -212.39887 -212.39887 3.7793014 -29.846544 19.788577 21.395871 -212.39887 0 999400 -212.39893 -212.39893 -0.32185344 -0.39961099 -0.02639749 -0.53955184 -212.39893 0 999500 -212.39893 -212.39893 0.24836909 0.56721033 -0.13105036 0.30894729 -212.39893 0 999600 -212.39893 -212.39893 -0.033432568 0.05895158 -0.095033997 -0.064215288 -212.39893 0 999700 -212.39893 -212.39893 -0.0055411506 -0.084178084 0.05687725 0.010677381 -212.39893 0 999800 -212.39893 -212.39893 0.016724841 0.019951137 0.0171218 0.013101587 -212.39893 0 999900 -212.39893 -212.39893 0.00017795327 0.00042110899 0.00039118237 -0.00027843156 -212.39893 0 999924 -212.39893 -212.39893 -1.7720563e-06 1.3846728e-05 2.2448484e-05 -4.1611381e-05 -212.39893 0 Loop time of 17.9 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398868876 -212.398932185 -212.398932185 Force two-norm initial, final = 0.131879 4.19968e-07 Force max component initial, final = 0.0934798 1.30323e-07 Final line search alpha, max atom move = 1 1.30323e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.737 | 16.737 | 16.737 | 0.0 | 93.50 Neigh | 0.20714 | 0.20714 | 0.20714 | 0.0 | 1.16 Comm | 0.24371 | 0.24371 | 0.24371 | 0.0 | 1.36 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.01 Other | | 0.711 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 999924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999924 -212.39495 -212.39495 0.096413275 -10.408992 6.9406099 3.7576221 -212.39495 0 1000000 -212.39496 -212.39496 0.0064714074 0.099085478 0.15358632 -0.23325757 -212.39496 0 1000100 -212.39496 -212.39496 0.012564403 0.012605206 -0.017334972 0.042422974 -212.39496 0 1000200 -212.39496 -212.39496 0.0021025789 0.00010572109 0.0068957802 -0.00069376459 -212.39496 0 1000300 -212.39496 -212.39496 0.00016334452 0.00022933559 0.00025624776 4.4502198e-06 -212.39496 0 1000400 -212.39496 -212.39496 -1.6686057e-07 -5.9514725e-07 2.2829557e-06 -2.1883902e-06 -212.39496 0 1000500 -212.39496 -212.39496 -5.8980267e-07 -1.1274551e-07 -6.387728e-08 -1.5927852e-06 -212.39496 0 1000600 -212.39496 -212.39496 -2.019989e-08 3.4319329e-08 -4.5039317e-08 -4.9879681e-08 -212.39496 0 1000700 -212.39496 -212.39496 -2.3908417e-08 -6.9062365e-08 7.5291144e-09 -1.0192002e-08 -212.39496 0 1000800 -212.39496 -212.39496 5.9096161e-10 1.1324804e-09 5.216237e-10 1.1878072e-10 -212.39496 0 1000833 -212.39496 -212.39496 -1.5736283e-10 -9.3426389e-12 8.1011197e-12 -4.7084696e-10 -212.39496 0 Loop time of 27.5691 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394954301 -212.394962352 -212.394962352 Force two-norm initial, final = 0.0415363 2.01914e-12 Force max component initial, final = 0.0326021 1.47473e-12 Final line search alpha, max atom move = 1 1.47473e-12 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.898 | 25.898 | 25.898 | 0.0 | 93.94 Neigh | 0.002825 | 0.002825 | 0.002825 | 0.0 | 0.01 Comm | 0.41725 | 0.41725 | 0.41725 | 0.0 | 1.51 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.018215 | 0.018215 | 0.018215 | 0.0 | 0.07 Other | | 1.233 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1000833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000833 -212.39871 -212.39871 -1.306223 9.7547751 -8.3666778 -5.3067662 -212.39871 0 1000900 -212.39872 -212.39872 0.090249952 0.0087193845 0.096798598 0.16523187 -212.39872 0 1001000 -212.39872 -212.39872 0.082054562 0.15183965 0.091957895 0.0023661428 -212.39872 0 1001100 -212.39872 -212.39872 0.0064475483 -0.01093263 -0.027159334 0.057434609 -212.39872 0 1001200 -212.39872 -212.39872 -0.0053960226 -0.0080975542 -0.0026771109 -0.0054134028 -212.39872 0 1001300 -212.39872 -212.39872 3.0337688e-06 -4.626082e-06 -4.8790628e-06 1.8606451e-05 -212.39872 0 1001400 -212.39872 -212.39872 8.5495625e-08 2.2865768e-07 2.2233636e-07 -1.9450717e-07 -212.39872 0 1001500 -212.39872 -212.39872 4.2118836e-09 3.6859132e-09 3.3115935e-09 5.6381442e-09 -212.39872 0 1001530 -212.39872 -212.39872 6.2262303e-09 -8.8609781e-09 1.8546724e-08 8.9929449e-09 -212.39872 0 Loop time of 21.3175 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398710983 -212.398718176 -212.398718176 Force two-norm initial, final = 0.0440078 7.19949e-11 Force max component initial, final = 0.030553 5.80918e-11 Final line search alpha, max atom move = 1 5.80918e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 93.92 Neigh | 0.0086789 | 0.0086789 | 0.0086789 | 0.0 | 0.04 Comm | 0.32053 | 0.32053 | 0.32053 | 0.0 | 1.50 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.10 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.9453 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001530 -212.40984 -212.40984 -5.3084726 29.258902 -22.637789 -22.546531 -212.40984 0 1001600 -212.4099 -212.4099 -0.10628192 0.028111747 -0.28377501 -0.063182511 -212.4099 0 1001700 -212.4099 -212.4099 -0.022471847 -0.07516105 0.098312148 -0.090566638 -212.4099 0 1001800 -212.4099 -212.4099 -0.047956623 -0.25102696 -0.08471513 0.19187222 -212.4099 0 1001900 -212.4099 -212.4099 0.027824288 -0.032137403 0.039933002 0.075677266 -212.4099 0 1002000 -212.4099 -212.4099 9.7944686e-05 -0.00055383562 0.00068743847 0.00016023121 -212.4099 0 1002100 -212.4099 -212.4099 8.6356867e-06 -6.2859214e-05 7.2915033e-05 1.5851241e-05 -212.4099 0 1002200 -212.4099 -212.4099 1.7470418e-06 -8.7461885e-06 1.062002e-05 3.367294e-06 -212.4099 0 1002300 -212.4099 -212.4099 6.752809e-09 2.3755879e-09 2.655133e-07 -2.4763046e-07 -212.4099 0 1002400 -212.4099 -212.4099 1.0589387e-09 1.042426e-08 -3.5698005e-09 -3.6776434e-09 -212.4099 0 1002500 -212.4099 -212.4099 -3.8219486e-10 -1.1577646e-10 -1.0973498e-09 6.6541644e-11 -212.4099 0 1002600 -212.4099 -212.4099 -1.9710486e-10 -2.2863148e-10 -1.9416044e-10 -1.6852265e-10 -212.4099 0 1002700 -212.4099 -212.4099 -1.4195811e-09 -3.0948316e-09 2.5040898e-10 -1.4143208e-09 -212.4099 0 1002751 -212.4099 -212.4099 5.8794419e-10 6.7121363e-10 1.655821e-10 9.2703686e-10 -212.4099 0 Loop time of 37.2809 on 1 procs for 1221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.409841452 -212.409903314 -212.409903314 Force two-norm initial, final = 0.136767 4.07258e-12 Force max component initial, final = 0.0916413 2.90364e-12 Final line search alpha, max atom move = 1 2.90364e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.062 | 35.062 | 35.062 | 0.0 | 94.05 Neigh | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.33 Comm | 0.46754 | 0.46754 | 0.46754 | 0.0 | 1.25 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 0.01 Other | | 1.626 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1002751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002751 -212.42722 -212.42722 -8.3394554 48.408755 -36.519627 -36.907494 -212.42722 0 1002800 -212.42737 -212.42737 -0.84547873 -0.50516491 0.14376829 -2.1750396 -212.42737 0 1002900 -212.42738 -212.42738 0.36369023 0.23502592 0.39559516 0.46044961 -212.42738 0 1003000 -212.42738 -212.42738 -0.052910899 -0.095966042 0.036776227 -0.099542881 -212.42738 0 1003100 -212.42738 -212.42738 -0.00016594193 0.011396836 0.062555244 -0.074449906 -212.42738 0 1003200 -212.42738 -212.42738 0.0016757331 0.0014802729 0.0016049068 0.0019420197 -212.42738 0 1003300 -212.42738 -212.42738 3.3550918e-05 0.00030101338 0.00022647793 -0.00042683855 -212.42738 0 1003400 -212.42738 -212.42738 -1.7778042e-07 -2.597352e-06 -9.9271559e-08 2.1632823e-06 -212.42738 0 1003500 -212.42738 -212.42738 -1.7200399e-07 -1.7914139e-07 -2.0685523e-07 -1.3001537e-07 -212.42738 0 1003600 -212.42738 -212.42738 2.5609081e-07 5.042165e-07 5.0811381e-07 -2.4405788e-07 -212.42738 0 1003700 -212.42738 -212.42738 -2.3372047e-09 -4.9253736e-09 -1.1332319e-08 9.2460783e-09 -212.42738 0 1003781 -212.42738 -212.42738 1.2092243e-09 3.3294083e-11 1.5939895e-09 2.0003893e-09 -212.42738 0 Loop time of 31.4323 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 = -212.427215913 -212.427377106 -212.427377106 Force two-norm initial, final = 0.223929 8.08261e-12 Force max component initial, final = 0.151615 6.2655e-12 Final line search alpha, max atom move = 1 6.2655e-12 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.181 | 29.181 | 29.181 | 0.0 | 92.84 Neigh | 0.24001 | 0.24001 | 0.24001 | 0.0 | 0.76 Comm | 0.55204 | 0.55204 | 0.55204 | 0.0 | 1.76 Output | 0.016817 | 0.016817 | 0.016817 | 0.0 | 0.05 Modify | 0.02278 | 0.02278 | 0.02278 | 0.0 | 0.07 Other | | 1.42 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 1003781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003781 -212.44916 -212.44916 -7.9305305 66.023848 -47.934161 -41.881279 -212.44916 0 1003800 -212.44937 -212.44937 0.35511386 0.063154746 0.15578185 0.84640498 -212.44937 0 1003900 -212.4494 -212.4494 -0.70234514 -1.3555776 -0.22193844 -0.52951934 -212.4494 0 1004000 -212.4494 -212.4494 -0.47893961 -0.60995669 -0.25145921 -0.57540292 -212.4494 0 1004100 -212.4494 -212.4494 -0.13448388 -0.16319768 -0.27050229 0.030248323 -212.4494 0 1004200 -212.4494 -212.4494 0.17664239 0.06433713 -0.020172587 0.48576261 -212.4494 0 1004300 -212.4494 -212.4494 -0.022652824 -0.0038858768 -0.031901058 -0.032171537 -212.4494 0 1004400 -212.4494 -212.4494 -0.0020188 -0.0076155045 -0.01305202 0.014611125 -212.4494 0 1004500 -212.4494 -212.4494 0.0014679602 0.0014508938 0.0013879343 0.0015650523 -212.4494 0 1004600 -212.4494 -212.4494 5.3962813e-06 8.7900919e-05 6.0696137e-05 -0.00013240821 -212.4494 0 1004637 -212.4494 -212.4494 -2.2265835e-06 -1.1752674e-06 -4.7590228e-06 -7.4546036e-07 -212.4494 0 Loop time of 26.297 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.449158427 -212.449402285 -212.449402285 Force two-norm initial, final = 0.289127 1.91224e-08 Force max component initial, final = 0.206772 1.49064e-08 Final line search alpha, max atom move = 1 1.49064e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.332 | 24.332 | 24.332 | 0.0 | 92.53 Neigh | 0.33686 | 0.33686 | 0.33686 | 0.0 | 1.28 Comm | 0.41237 | 0.41237 | 0.41237 | 0.0 | 1.57 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.08 Other | | 1.193 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1004637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004637 -212.47306 -212.47306 -10.25458 81.715232 -59.475051 -53.003921 -212.47306 0 1004700 -212.47337 -212.47337 -0.4823049 -0.1760572 -0.49885837 -0.77199913 -212.47337 0 1004800 -212.47338 -212.47338 -0.14275895 -0.048362683 0.035764821 -0.41567899 -212.47338 0 1004900 -212.47338 -212.47338 0.095531864 0.20382706 0.1437727 -0.06100416 -212.47338 0 1005000 -212.47338 -212.47338 -0.041683602 0.027094124 -0.10658616 -0.045558765 -212.47338 0 1005100 -212.47338 -212.47338 -0.00053331734 -5.3565568e-05 -0.00019436158 -0.0013520249 -212.47338 0 1005200 -212.47338 -212.47338 -3.7079107e-06 -6.9262709e-06 -6.0259427e-06 1.8284816e-06 -212.47338 0 1005300 -212.47338 -212.47338 -1.3343624e-06 -2.727329e-06 -1.574901e-06 2.991427e-07 -212.47338 0 1005365 -212.47338 -212.47338 -1.0426658e-06 -1.0666944e-06 -1.3491088e-06 -7.1219431e-07 -212.47338 0 Loop time of 22.5912 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.473060332 -212.473384074 -212.473384074 Force two-norm initial, final = 0.359221 5.83783e-09 Force max component initial, final = 0.255901 4.2257e-09 Final line search alpha, max atom move = 1 4.2257e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.159 | 21.159 | 21.159 | 0.0 | 93.66 Neigh | 0.14747 | 0.14747 | 0.14747 | 0.0 | 0.65 Comm | 0.4121 | 0.4121 | 0.4121 | 0.0 | 1.82 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.871 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1005365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005365 -212.49572 -212.49572 -11.567189 88.94453 -70.357725 -53.288372 -212.49572 0 1005400 -212.49601 -212.49601 -0.3796055 3.1378282 3.7246763 -8.001321 -212.49601 0 1005500 -212.49604 -212.49604 -0.35540869 0.40034419 0.5648814 -2.0314517 -212.49604 0 1005600 -212.49605 -212.49605 0.15621556 -0.0013544058 0.044582016 0.42541908 -212.49605 0 1005700 -212.49605 -212.49605 0.029435035 0.058683973 0.0077426714 0.021878462 -212.49605 0 1005800 -212.49605 -212.49605 0.00050761373 0.00014577731 0.00077045009 0.00060661379 -212.49605 0 1005885 -212.49605 -212.49605 6.5431417e-07 8.8225811e-07 1.2371554e-06 -1.5647104e-07 -212.49605 0 Loop time of 16.8928 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.495720746 -212.496051359 -212.496051359 Force two-norm initial, final = 0.393893 1.37229e-08 Force max component initial, final = 0.278523 3.87496e-09 Final line search alpha, max atom move = 0.5 1.93748e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.13 | 15.13 | 15.13 | 0.0 | 89.56 Neigh | 0.7837 | 0.7837 | 0.7837 | 0.0 | 4.64 Comm | 0.32894 | 0.32894 | 0.32894 | 0.0 | 1.95 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.6488 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1005885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005885 -212.51338 -212.51338 -7.437286 94.795713 -76.943231 -40.16434 -212.51338 0 1005900 -212.5136 -212.5136 1.0276832 1.5828026 1.0146779 0.4855692 -212.5136 0 1006000 -212.51363 -212.51363 -0.26290907 -0.022450478 -0.4052609 -0.36101583 -212.51363 0 1006100 -212.51363 -212.51363 -0.068292533 0.019800721 -0.17488535 -0.049792973 -212.51363 0 1006200 -212.51363 -212.51363 0.00032662195 -0.0011567424 0.0017874284 0.00034917991 -212.51363 0 1006246 -212.51363 -212.51363 1.4861532e-07 5.6512374e-07 -9.4801814e-07 8.2874036e-07 -212.51363 0 Loop time of 11.5829 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.513382377 -212.513632279 -212.513632279 Force two-norm initial, final = 0.40334 1.83899e-07 Force max component initial, final = 0.296825 4.59419e-08 Final line search alpha, max atom move = 0.5 2.29709e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 87.29 Neigh | 0.73484 | 0.73484 | 0.73484 | 0.0 | 6.34 Comm | 0.28701 | 0.28701 | 0.28701 | 0.0 | 2.48 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.01 Other | | 0.4493 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1006246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006246 -212.52199 -212.52199 -4.7769194 89.271772 -83.354998 -20.247533 -212.52199 0 1006300 -212.52213 -212.52213 0.59830541 -0.60090744 0.57730269 1.818521 -212.52213 0 1006400 -212.52213 -212.52213 0.20916345 0.34556875 0.066518952 0.21540265 -212.52213 0 1006500 -212.52213 -212.52213 0.19616831 0.50257503 -0.0034552525 0.089385147 -212.52213 0 1006600 -212.52213 -212.52213 -0.0098400668 0.0070721802 -0.00026160652 -0.036330774 -212.52213 0 1006700 -212.52213 -212.52213 -0.0011082673 -0.0016734541 0.0031788128 -0.0048301607 -212.52213 0 1006800 -212.52213 -212.52213 -8.1270193e-05 -8.7395534e-07 -0.00017092391 -7.2012714e-05 -212.52213 0 1006900 -212.52213 -212.52213 -1.8485639e-06 -1.9614613e-05 1.3666325e-05 4.0259585e-07 -212.52213 0 1007000 -212.52213 -212.52213 -4.0364871e-09 3.6362813e-10 -7.7112205e-09 -4.7618688e-09 -212.52213 0 1007100 -212.52213 -212.52213 1.4987404e-10 3.8188026e-09 -5.8110411e-09 2.4418607e-09 -212.52213 0 1007140 -212.52213 -212.52213 4.9114906e-09 4.8452913e-09 2.5198839e-09 7.3692965e-09 -212.52213 0 Loop time of 27.464 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.521987488 -212.522133849 -212.522133849 Force two-norm initial, final = 0.387885 3.22513e-11 Force max component initial, final = 0.279516 2.30745e-11 Final line search alpha, max atom move = 1 2.30745e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.561 | 25.561 | 25.561 | 0.0 | 93.07 Neigh | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.57 Comm | 0.39298 | 0.39298 | 0.39298 | 0.0 | 1.43 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.11608 | 0.11608 | 0.11608 | 0.0 | 0.42 Other | | 1.236 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 1007140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007140 -212.51756 -212.51756 1.9681134 80.551278 -84.831093 10.184155 -212.51756 0 1007200 -212.51767 -212.51767 -0.052894563 -0.29120899 0.14431311 -0.011787809 -212.51767 0 1007300 -212.51768 -212.51768 0.089036607 0.066453987 0.072506408 0.12814943 -212.51768 0 1007400 -212.51768 -212.51768 -0.0035810372 -0.16704771 0.035650928 0.12065367 -212.51768 0 1007500 -212.51768 -212.51768 0.00054357059 -0.003491923 -0.00019141001 0.0053140448 -212.51768 0 1007566 -212.51768 -212.51768 -0.00095803521 -0.00033168917 -0.001114027 -0.0014283894 -212.51768 0 Loop time of 13.1083 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 = -212.517561225 -212.517675441 -212.517675441 Force two-norm initial, final = 0.367776 1.10676e-05 Force max component initial, final = 0.265604 4.47217e-06 Final line search alpha, max atom move = 1 4.47217e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 92.99 Neigh | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.83 Comm | 0.20955 | 0.20955 | 0.20955 | 0.0 | 1.60 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.16 Other | | 0.578 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1007566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007566 -212.49732 -212.49732 9.804631 64.458779 -83.803304 48.758418 -212.49732 0 1007600 -212.49758 -212.49758 -0.22886575 -1.9731672 -1.6879604 2.9745303 -212.49758 0 1007700 -212.49761 -212.49761 0.63171086 0.53420606 0.99431141 0.36661511 -212.49761 0 1007800 -212.49761 -212.49761 0.42562043 0.30083573 1.0278789 -0.051853348 -212.49761 0 1007900 -212.49761 -212.49761 -0.043787531 0.16597624 0.22572514 -0.52306397 -212.49761 0 1008000 -212.49761 -212.49761 0.028196307 0.030163326 -0.046970666 0.10139626 -212.49761 0 1008100 -212.49761 -212.49761 -0.00021888941 -0.00010874552 -0.00042880094 -0.00011912176 -212.49761 0 1008200 -212.49761 -212.49761 -1.798758e-06 1.1219137e-05 -7.5747145e-06 -9.0406962e-06 -212.49761 0 1008289 -212.49761 -212.49761 8.3721062e-08 8.6422884e-08 8.3403237e-08 8.1337064e-08 -212.49761 0 Loop time of 22.2894 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 = -212.497320339 -212.497611735 -212.497611735 Force two-norm initial, final = 0.365981 1.11207e-09 Force max component initial, final = 0.262389 2.7053e-10 Final line search alpha, max atom move = 1 2.7053e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.776 | 20.776 | 20.776 | 0.0 | 93.21 Neigh | 0.1651 | 0.1651 | 0.1651 | 0.0 | 0.74 Comm | 0.32103 | 0.32103 | 0.32103 | 0.0 | 1.44 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.01 Other | | 1.025 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1008289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008289 -212.45993 -212.45993 15.974027 43.036424 -79.516988 84.402645 -212.45993 0 1008300 -212.46048 -212.46048 1.9512099 0.34196433 1.699565 3.8121003 -212.46048 0 1008400 -212.46066 -212.46066 1.6126099 0.66671684 1.1846717 2.986441 -212.46066 0 1008500 -212.46066 -212.46066 0.15283429 0.6622186 -0.084640725 -0.119075 -212.46066 0 1008600 -212.46066 -212.46066 -0.074148947 0.12809548 -0.2458728 -0.10466952 -212.46066 0 1008700 -212.46066 -212.46066 0.0082344418 0.18295545 -0.035329605 -0.12292252 -212.46066 0 1008800 -212.46066 -212.46066 0.00056166592 -0.0040380285 -0.0046445225 0.010367549 -212.46066 0 1008900 -212.46066 -212.46066 -0.0017877468 -0.00044634141 0.012512131 -0.01742903 -212.46066 0 1009000 -212.46066 -212.46066 -0.00027251534 -0.00028795026 -0.00027727711 -0.00025231864 -212.46066 0 1009100 -212.46066 -212.46066 -3.4478362e-07 -5.1270464e-06 -2.6114127e-06 6.7041083e-06 -212.46066 0 1009200 -212.46066 -212.46066 -5.2270153e-08 -8.6027642e-08 -8.8629523e-08 1.7846707e-08 -212.46066 0 1009257 -212.46066 -212.46066 5.6783125e-08 5.3054932e-08 1.9491495e-07 -7.7620506e-08 -212.46066 0 Loop time of 30.1162 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 = -212.459927365 -212.460660849 -212.460660849 Force two-norm initial, final = 0.391757 6.97267e-10 Force max component initial, final = 0.264281 6.10579e-10 Final line search alpha, max atom move = 1 6.10579e-10 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.227 | 27.227 | 27.227 | 0.0 | 90.41 Neigh | 0.68693 | 0.68693 | 0.68693 | 0.0 | 2.28 Comm | 0.55231 | 0.55231 | 0.55231 | 0.0 | 1.83 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.07 Other | | 1.627 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 1009257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009257 -212.40599 -212.40599 20.078027 16.578576 -73.040092 116.6956 -212.40599 0 1009300 -212.40726 -212.40726 4.8078418 1.5265362 4.4023854 8.4946039 -212.40726 0 1009400 -212.40735 -212.40735 0.049067328 0.14621975 0.14844246 -0.14746022 -212.40735 0 1009500 -212.40735 -212.40735 -0.24767852 -0.12540633 -0.2380495 -0.37957972 -212.40735 0 1009600 -212.40735 -212.40735 -0.062274006 -0.0069696385 -0.01116791 -0.16868447 -212.40735 0 1009700 -212.40735 -212.40735 -0.099989771 -0.10035695 0.05245239 -0.25206475 -212.40735 0 1009800 -212.40735 -212.40735 -0.0006996319 -0.0049584454 0.0076009043 -0.0047413546 -212.40735 0 1009900 -212.40735 -212.40735 0.00041605562 0.00039652856 0.00090721801 -5.5579706e-05 -212.40735 0 1010000 -212.40735 -212.40735 -2.1694556e-07 2.1510766e-07 5.9789405e-06 -6.8448849e-06 -212.40735 0 1010100 -212.40735 -212.40735 -1.3330369e-10 -4.4447272e-10 -1.4372765e-09 1.4818381e-09 -212.40735 0 1010168 -212.40735 -212.40735 9.5742838e-10 4.7743814e-09 1.6813238e-09 -3.5834201e-09 -212.40735 0 Loop time of 28.5199 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 = -212.405987172 -212.40734945 -212.40734945 Force two-norm initial, final = 0.442523 1.98525e-11 Force max component initial, final = 0.365435 1.49524e-11 Final line search alpha, max atom move = 1 1.49524e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.074 | 26.074 | 26.074 | 0.0 | 91.42 Neigh | 0.70908 | 0.70908 | 0.70908 | 0.0 | 2.49 Comm | 0.6079 | 0.6079 | 0.6079 | 0.0 | 2.13 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.034586 | 0.034586 | 0.034586 | 0.0 | 0.12 Other | | 1.094 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010168 -212.33773 -212.33773 31.242921 -4.1445556 -63.784839 161.65816 -212.33773 0 1010200 -212.33971 -212.33971 -2.8847705 -3.7863155 -4.6158859 -0.2521101 -212.33971 0 1010300 -212.33994 -212.33994 1.1967759 1.9775828 -1.7239897 3.3367346 -212.33994 0 1010400 -212.33996 -212.33996 -0.12273943 -1.6174116 0.54960753 0.69958578 -212.33996 0 1010500 -212.33997 -212.33997 -0.46956807 -1.4224577 0.12979933 -0.11604586 -212.33997 0 1010600 -212.33997 -212.33997 0.0075739036 0.019889955 -0.0038208407 0.0066525965 -212.33997 0 1010700 -212.33997 -212.33997 8.5853185e-05 0.00017324029 0.00041358185 -0.00032926259 -212.33997 0 1010800 -212.33997 -212.33997 1.3421763e-05 2.5419322e-05 -1.6919986e-06 1.6537965e-05 -212.33997 0 1010900 -212.33997 -212.33997 -2.9039652e-08 4.6472453e-08 5.7161655e-08 -1.9075306e-07 -212.33997 0 1011000 -212.33997 -212.33997 9.1458849e-10 -6.1040613e-09 -2.4903138e-10 9.0968581e-09 -212.33997 0 1011100 -212.33997 -212.33997 1.6326658e-10 4.7795126e-10 -3.1262281e-10 3.2447131e-10 -212.33997 0 1011200 -212.33997 -212.33997 3.7934176e-10 1.4844692e-09 7.6372131e-10 -1.1101652e-09 -212.33997 0 1011229 -212.33997 -212.33997 -2.8889879e-10 -1.880387e-10 -2.2395528e-10 -4.5470239e-10 -212.33997 0 Loop time of 33.3624 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.337725604 -212.33997043 -212.33997043 Force two-norm initial, final = 0.555357 1.92329e-12 Force max component initial, final = 0.506303 1.42375e-12 Final line search alpha, max atom move = 1 1.42375e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.553 | 30.553 | 30.553 | 0.0 | 91.58 Neigh | 0.90449 | 0.90449 | 0.90449 | 0.0 | 2.71 Comm | 0.63286 | 0.63286 | 0.63286 | 0.0 | 1.90 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0023255 | 0.0023255 | 0.0023255 | 0.0 | 0.01 Other | | 1.27 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 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 = 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 : 1011229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011229 -212.25911 -212.25911 36.231625 -27.108125 -54.552141 190.35514 -212.25911 0 1011300 -212.26205 -212.26205 -0.55748377 -2.8886351 1.01098 0.2052038 -212.26205 0 1011400 -212.26211 -212.26211 0.27174812 -0.12246683 0.89421388 0.043497306 -212.26211 0 1011500 -212.26211 -212.26211 0.40710545 0.25398975 0.52161644 0.44571017 -212.26211 0 1011600 -212.26211 -212.26211 -0.11200861 -0.18700977 -0.080286142 -0.068729924 -212.26211 0 1011700 -212.26211 -212.26211 0.00072569507 -0.00065468038 0.0031435591 -0.00031179354 -212.26211 0 1011800 -212.26211 -212.26211 -1.0644057e-06 -1.5714874e-05 -3.2469467e-06 1.5768604e-05 -212.26211 0 1011849 -212.26211 -212.26211 -9.4390506e-07 -7.3221733e-07 -1.5657829e-06 -5.3371497e-07 -212.26211 0 Loop time of 19.9178 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 = -212.259111098 -212.262108457 -212.262108457 Force two-norm initial, final = 0.639005 8.80412e-09 Force max component initial, final = 0.596297 4.90668e-09 Final line search alpha, max atom move = 1 4.90668e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 88.13 Neigh | 0.966 | 0.966 | 0.966 | 0.0 | 4.85 Comm | 0.47193 | 0.47193 | 0.47193 | 0.0 | 2.37 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.9245 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1011849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011849 -212.17446 -212.17446 39.411859 -48.100161 -46.228094 212.56383 -212.17446 0 1011900 -212.17783 -212.17783 0.96090031 -1.0102582 1.5354328 2.3575263 -212.17783 0 1012000 -212.17796 -212.17796 0.63183391 2.0731093 0.56255213 -0.74015972 -212.17796 0 1012100 -212.17797 -212.17797 -0.194388 -0.31670844 -0.27399976 0.0075442002 -212.17797 0 1012200 -212.17797 -212.17797 -0.16191905 -0.14315669 -0.19184436 -0.1507561 -212.17797 0 1012300 -212.17797 -212.17797 0.0060294705 0.035108145 -0.063178882 0.046159148 -212.17797 0 1012400 -212.17797 -212.17797 -0.0034398478 0.028664776 -0.091002209 0.052017889 -212.17797 0 1012500 -212.17797 -212.17797 -0.00061861551 0.0003239801 -0.0047479623 0.0025681357 -212.17797 0 1012600 -212.17797 -212.17797 0.0055851091 0.011408976 0.0049950064 0.00035134515 -212.17797 0 1012604 -212.17797 -212.17797 -1.0872421e-05 -0.00016176886 0.00035345753 -0.00022430594 -212.17797 0 Loop time of 23.9887 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 = -212.174460266 -212.177972371 -212.177972371 Force two-norm initial, final = 0.711842 4.96716e-06 Force max component initial, final = 0.666028 1.11328e-06 Final line search alpha, max atom move = 0.5 5.56638e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.869 | 21.869 | 21.869 | 0.0 | 91.16 Neigh | 0.79849 | 0.79849 | 0.79849 | 0.0 | 3.33 Comm | 0.36428 | 0.36428 | 0.36428 | 0.0 | 1.52 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.017988 | 0.017988 | 0.017988 | 0.0 | 0.07 Other | | 0.9389 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1012604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012604 -212.08795 -212.08795 39.665274 -60.672927 -37.700198 217.36895 -212.08795 0 1012700 -212.09159 -212.09159 -4.4222475 -10.195001 -6.0080936 2.9363524 -212.09159 0 1012800 -212.09162 -212.09162 0.1521535 0.67610358 -0.08425455 -0.13538854 -212.09162 0 1012900 -212.09162 -212.09162 0.36112048 0.4162118 0.068301793 0.59884784 -212.09162 0 1013000 -212.09162 -212.09162 -0.097219278 -0.014717671 -0.21822077 -0.05871939 -212.09162 0 1013100 -212.09162 -212.09162 -0.038625132 -0.08451629 0.042530656 -0.073889762 -212.09162 0 1013200 -212.09162 -212.09162 0.015048188 0.0027566664 0.029186634 0.013201264 -212.09162 0 1013300 -212.09162 -212.09162 -0.004760059 -0.022659385 0.0022922743 0.0060869333 -212.09162 0 1013400 -212.09162 -212.09162 -3.516449e-07 -5.4751203e-06 -5.6634937e-06 1.0083679e-05 -212.09162 0 1013500 -212.09162 -212.09162 3.065864e-08 1.7316567e-07 -1.4011225e-07 5.8922494e-08 -212.09162 0 1013600 -212.09162 -212.09162 2.0239399e-08 -2.927961e-10 2.1296543e-08 3.9714452e-08 -212.09162 0 1013700 -212.09162 -212.09162 -2.2863118e-09 -9.6224016e-10 -1.4505504e-09 -4.446145e-09 -212.09162 0 1013722 -212.09162 -212.09162 1.0923976e-10 1.8550684e-09 2.6282124e-10 -1.7901703e-09 -212.09162 0 Loop time of 34.8034 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.087949891 -212.091617473 -212.091617473 Force two-norm initial, final = 0.731357 8.29773e-12 Force max component initial, final = 0.681265 5.81715e-12 Final line search alpha, max atom move = 1 5.81715e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.968 | 31.968 | 31.968 | 0.0 | 91.85 Neigh | 0.74038 | 0.74038 | 0.74038 | 0.0 | 2.13 Comm | 0.39411 | 0.39411 | 0.39411 | 0.0 | 1.13 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.022816 | 0.022816 | 0.022816 | 0.0 | 0.07 Other | | 1.677 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1013722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013722 -212.00333 -212.00333 37.382147 -70.508343 -30.132585 212.78737 -212.00333 0 1013800 -212.00673 -212.00673 -1.1754523 -3.9852765 -0.40101496 0.85993471 -212.00673 0 1013900 -212.00683 -212.00683 0.033899698 0.75749235 -0.50047285 -0.15532041 -212.00683 0 1014000 -212.00683 -212.00683 -0.061598981 0.33050079 -0.43453514 -0.080762599 -212.00683 0 1014100 -212.00683 -212.00683 -0.032635631 0.12649266 -0.15835501 -0.06604454 -212.00683 0 1014200 -212.00683 -212.00683 0.0064796737 -0.10756652 -0.075291649 0.20229719 -212.00683 0 1014300 -212.00683 -212.00683 -0.0031573406 -0.13506288 0.10163379 0.023957069 -212.00683 0 1014400 -212.00683 -212.00683 0.020477848 0.0004460988 0.15755343 -0.09656598 -212.00683 0 1014500 -212.00683 -212.00683 0.0026819583 0.011492381 0.0089664413 -0.012412948 -212.00683 0 1014536 -212.00683 -212.00683 0.0020836972 0.0040321711 0.0024915404 -0.00027262001 -212.00683 0 Loop time of 25.9974 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.003334416 -212.006832066 -212.006832066 Force two-norm initial, final = 0.723013 1.50416e-05 Force max component initial, final = 0.667094 1.26479e-05 Final line search alpha, max atom move = 1 1.26479e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.11 | 23.11 | 23.11 | 0.0 | 88.90 Neigh | 1.2227 | 1.2227 | 1.2227 | 0.0 | 4.70 Comm | 0.54606 | 0.54606 | 0.54606 | 0.0 | 2.10 Output | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.08 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.09 Other | | 1.075 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 139 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 : 1014536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014536 -212.00692 -212.00692 -0.035779869 0.010850285 0.10185666 -0.22004656 -212.00692 0 1014600 -212.00692 -212.00692 8.7748276e-05 0.0020459441 -0.0030442882 0.0012615889 -212.00692 0 1014700 -212.00692 -212.00692 -3.6783612e-05 -3.7340973e-05 -3.8968585e-05 -3.4041276e-05 -212.00692 0 1014800 -212.00692 -212.00692 3.7461175e-07 3.774095e-07 3.9188012e-07 3.5454564e-07 -212.00692 0 1014891 -212.00692 -212.00692 5.264447e-10 5.4102369e-10 8.3735072e-10 2.0095968e-10 -212.00692 0 Loop time of 10.8125 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.00691909 -212.006919093 -212.006919093 Force two-norm initial, final = 0.000774276 6.04621e-12 Force max component initial, final = 0.000690046 2.62585e-12 Final line search alpha, max atom move = 1 2.62585e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088812 | 0.088812 | 0.088812 | 0.0 | 0.82 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.5659 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 : 1014891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014891 -211.92389 -211.92389 33.893715 -75.689048 -22.474477 199.84467 -211.92389 0 1014900 -211.92625 -211.92625 15.147187 52.080252 24.860588 -31.499279 -211.92625 0 1015000 -211.92698 -211.92698 -1.0535051 -3.2251214 0.38539326 -0.32078728 -211.92698 0 1015100 -211.92699 -211.92699 0.33477307 1.1123696 0.28173964 -0.38979007 -211.92699 0 1015200 -211.92699 -211.92699 0.39498857 0.16538263 0.41176498 0.60781809 -211.92699 0 1015300 -211.92699 -211.92699 0.03937788 0.029408013 0.23098362 -0.14225799 -211.92699 0 1015400 -211.92699 -211.92699 0.056608714 -0.13919965 0.013657793 0.295368 -211.92699 0 1015500 -211.92699 -211.92699 -0.015676916 -0.024948808 -0.034469331 0.012387391 -211.92699 0 1015600 -211.92699 -211.92699 -0.0040933522 0.0016048279 -0.0093881783 -0.0044967061 -211.92699 0 1015700 -211.92699 -211.92699 -9.664305e-05 -0.00065619166 -0.00069096995 0.0010572325 -211.92699 0 1015800 -211.92699 -211.92699 -6.5781072e-06 -2.8212726e-05 -9.0533748e-05 9.9012152e-05 -211.92699 0 1015900 -211.92699 -211.92699 -1.7156844e-06 2.8071523e-06 -1.2144422e-05 4.1902165e-06 -211.92699 0 1016000 -211.92699 -211.92699 -7.1914899e-09 -7.7802428e-09 -4.7999329e-09 -8.9942939e-09 -211.92699 0 1016100 -211.92699 -211.92699 -6.0639483e-10 -1.2076117e-10 -3.1370452e-09 1.4386219e-09 -211.92699 0 1016200 -211.92699 -211.92699 5.579276e-11 -1.1731808e-10 6.816238e-11 2.1653398e-10 -211.92699 0 1016201 -211.92699 -211.92699 -6.8528917e-11 2.4856805e-10 1.7921299e-10 -6.3336779e-10 -211.92699 0 Loop time of 40.4385 on 1 procs for 1310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.923893722 -211.926992343 -211.926992343 Force two-norm initial, final = 0.686876 2.49492e-12 Force max component initial, final = 0.626695 1.98578e-12 Final line search alpha, max atom move = 1 1.98578e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.198 | 37.198 | 37.198 | 0.0 | 91.99 Neigh | 0.62433 | 0.62433 | 0.62433 | 0.0 | 1.54 Comm | 0.78643 | 0.78643 | 0.78643 | 0.0 | 1.94 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.0028107 | 0.0028107 | 0.0028107 | 0.0 | 0.01 Other | | 1.826 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 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 : 1016201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016201 -211.85211 -211.85211 30.544069 -72.99834 -16.524581 181.15513 -211.85211 0 1016300 -211.85461 -211.85461 -1.0304026 1.783212 -1.1514422 -3.7229776 -211.85461 0 1016400 -211.85462 -211.85462 0.53448563 0.53677013 0.64093837 0.42574839 -211.85462 0 1016500 -211.85462 -211.85462 -0.5383169 -0.44391239 -0.62148777 -0.54955055 -211.85462 0 1016600 -211.85462 -211.85462 0.001586411 0.010084482 -0.001064687 -0.0042605624 -211.85462 0 1016700 -211.85462 -211.85462 0.004393617 0.0018656534 0.011880739 -0.00056554118 -211.85462 0 1016800 -211.85462 -211.85462 -0.00048875155 -0.00011574061 0.00020277556 -0.0015532896 -211.85462 0 1016900 -211.85462 -211.85462 -0.0039069923 -0.0044036722 -0.0030604045 -0.0042569002 -211.85462 0 1016977 -211.85462 -211.85462 1.885065e-07 8.1683231e-06 -7.2723472e-06 -3.3045638e-07 -211.85462 0 Loop time of 24.4564 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 = -211.852112027 -211.854622539 -211.854622539 Force two-norm initial, final = 0.626594 5.969e-08 Force max component initial, final = 0.568247 2.56352e-08 Final line search alpha, max atom move = 0.5 1.28176e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.416 | 22.416 | 22.416 | 0.0 | 91.66 Neigh | 0.76453 | 0.76453 | 0.76453 | 0.0 | 3.13 Comm | 0.36285 | 0.36285 | 0.36285 | 0.0 | 1.48 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.16 Other | | 0.8744 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1016977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016977 -211.78986 -211.78986 27.031774 -63.147892 -12.939551 157.18276 -211.78986 0 1017000 -211.79154 -211.79154 -1.8661177 -4.8337679 6.7927724 -7.5573575 -211.79154 0 1017100 -211.79175 -211.79175 0.071389148 1.0680715 -1.0743229 0.22041887 -211.79175 0 1017200 -211.79176 -211.79176 0.066723483 -0.27159247 -0.41275888 0.88452179 -211.79176 0 1017300 -211.79176 -211.79176 -0.022905499 0.02548667 0.12710296 -0.22130612 -211.79176 0 1017400 -211.79176 -211.79176 -0.0068538007 0.017126925 -0.019250649 -0.018437678 -211.79176 0 1017500 -211.79176 -211.79176 0.039962995 0.033776273 0.043623251 0.04248946 -211.79176 0 1017600 -211.79176 -211.79176 -0.017331286 -0.021549773 -0.010727264 -0.019716822 -211.79176 0 1017700 -211.79176 -211.79176 -0.0012296382 -0.0016935218 -0.0016234064 -0.00037198646 -211.79176 0 1017783 -211.79176 -211.79176 6.5241476e-08 -9.3593572e-06 -1.2493918e-05 2.2049e-05 -211.79176 0 Loop time of 25.4135 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 = -211.789864738 -211.7917587 -211.7917587 Force two-norm initial, final = 0.543264 1.44788e-07 Force max component initial, final = 0.493178 6.91724e-08 Final line search alpha, max atom move = 1 6.91724e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.145 | 23.145 | 23.145 | 0.0 | 91.07 Neigh | 0.86314 | 0.86314 | 0.86314 | 0.0 | 3.40 Comm | 0.39593 | 0.39593 | 0.39593 | 0.0 | 1.56 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.01 Other | | 1.007 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1017783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017783 -211.73864 -211.73864 21.158226 -56.135494 -9.8888419 129.49901 -211.73864 0 1017800 -211.73969 -211.73969 -3.3487623 -5.6739649 3.6937425 -8.0660645 -211.73969 0 1017900 -211.7399 -211.7399 0.25773717 0.8154544 -0.03471356 -0.0075293411 -211.7399 0 1018000 -211.73991 -211.73991 -0.0066605401 0.047261073 -0.41768851 0.35044582 -211.73991 0 1018100 -211.73991 -211.73991 0.10815766 0.11925639 0.26394239 -0.05872578 -211.73991 0 1018200 -211.73991 -211.73991 -0.11639204 -0.39846041 0.19876914 -0.14948483 -211.73991 0 1018300 -211.73991 -211.73991 -0.00095760935 -0.0016102135 -0.00020854523 -0.0010540693 -211.73991 0 1018400 -211.73991 -211.73991 -3.355624e-05 -0.00023046005 2.120338e-05 0.00010858795 -211.73991 0 1018500 -211.73991 -211.73991 -1.5447124e-05 -1.5446293e-05 -1.5283125e-05 -1.5611953e-05 -211.73991 0 1018516 -211.73991 -211.73991 -5.6860143e-08 -8.9792667e-07 1.336283e-07 5.9371795e-07 -211.73991 0 Loop time of 22.9607 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.738637137 -211.739908235 -211.739908235 Force two-norm initial, final = 0.452375 8.47536e-09 Force max component initial, final = 0.406416 2.81903e-09 Final line search alpha, max atom move = 0.5 1.40951e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.203 | 21.203 | 21.203 | 0.0 | 92.35 Neigh | 0.45253 | 0.45253 | 0.45253 | 0.0 | 1.97 Comm | 0.31273 | 0.31273 | 0.31273 | 0.0 | 1.36 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.08 Other | | 0.9739 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1018516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018516 -211.69935 -211.69935 17.890447 -41.729212 -6.7218067 102.12236 -211.69935 0 1018600 -211.70008 -211.70008 -1.1502945 -2.6173889 -0.67025118 -0.1632433 -211.70008 0 1018700 -211.7001 -211.7001 -0.10453536 -0.15994439 -0.05389858 -0.099763111 -211.7001 0 1018800 -211.7001 -211.7001 -0.22671911 -0.23987452 -0.1814493 -0.25883349 -211.7001 0 1018900 -211.7001 -211.7001 -0.019600336 0.026971061 0.065539435 -0.1513115 -211.7001 0 1019000 -211.7001 -211.7001 -0.018874541 -0.0019327995 -0.025401216 -0.029289606 -211.7001 0 1019100 -211.7001 -211.7001 -2.4795316e-06 -6.0441599e-05 -1.2284489e-05 6.5287493e-05 -211.7001 0 1019200 -211.7001 -211.7001 0.00011689346 0.00014837584 0.00010326031 9.9044237e-05 -211.7001 0 1019213 -211.7001 -211.7001 3.0543201e-05 2.5906321e-05 3.0706537e-05 3.5016744e-05 -211.7001 0 Loop time of 21.8851 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 = -211.699348467 -211.700100622 -211.700100622 Force two-norm initial, final = 0.35325 1.6993e-07 Force max component initial, final = 0.32056 1.09909e-07 Final line search alpha, max atom move = 1 1.09909e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.977 | 19.977 | 19.977 | 0.0 | 91.28 Neigh | 0.64509 | 0.64509 | 0.64509 | 0.0 | 2.95 Comm | 0.33191 | 0.33191 | 0.33191 | 0.0 | 1.52 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.10 Other | | 0.9089 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1019213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019213 -211.6728 -211.6728 14.921434 -27.506597 -2.474865 74.745762 -211.6728 0 1019300 -211.67317 -211.67317 1.72078 3.1446677 1.7612859 0.25638647 -211.67317 0 1019400 -211.67317 -211.67317 0.20981377 0.19248265 0.30329831 0.13366036 -211.67317 0 1019500 -211.67317 -211.67317 0.022242337 0.027793583 -0.0034033019 0.042336729 -211.67317 0 1019600 -211.67317 -211.67317 0.00040614572 -0.0028189609 0.0012103554 0.0028270427 -211.67317 0 1019700 -211.67317 -211.67317 7.029187e-06 7.9859448e-06 5.934668e-06 7.1669482e-06 -211.67317 0 1019800 -211.67317 -211.67317 1.9234144e-09 9.9775725e-09 8.6420314e-09 -1.2849361e-08 -211.67317 0 1019900 -211.67317 -211.67317 -5.18583e-09 -6.333121e-09 -1.0094001e-08 8.6963146e-10 -211.67317 0 1019976 -211.67317 -211.67317 2.0982068e-09 1.3652759e-09 2.3660531e-09 2.5632915e-09 -211.67317 0 Loop time of 23.3968 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.67280187 -211.673169266 -211.673169266 Force two-norm initial, final = 0.254259 1.21249e-11 Force max component initial, final = 0.234661 8.04698e-12 Final line search alpha, max atom move = 1 8.04698e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.3 | 21.3 | 21.3 | 0.0 | 91.04 Neigh | 0.4241 | 0.4241 | 0.4241 | 0.0 | 1.81 Comm | 0.56076 | 0.56076 | 0.56076 | 0.0 | 2.40 Output | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.09 Modify | 0.04232 | 0.04232 | 0.04232 | 0.0 | 0.18 Other | | 1.049 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019976 -211.65935 -211.65935 7.5675689 -15.577146 0.31909961 37.960753 -211.65935 0 1020000 -211.65944 -211.65944 -0.89457373 -0.91249478 -0.029229425 -1.741997 -211.65944 0 1020100 -211.65945 -211.65945 0.15051237 0.31202408 0.31292059 -0.17340756 -211.65945 0 1020200 -211.65945 -211.65945 0.001658816 0.02768414 0.042435531 -0.065143223 -211.65945 0 1020300 -211.65945 -211.65945 -0.0054316217 0.01278703 0.0078333728 -0.036915268 -211.65945 0 1020400 -211.65945 -211.65945 0.13994328 0.12943321 0.14030175 0.15009489 -211.65945 0 1020500 -211.65945 -211.65945 -0.0062544455 0.001857957 -0.0076087003 -0.013012593 -211.65945 0 1020600 -211.65945 -211.65945 -0.00093077451 0.00064488015 -0.0028545093 -0.00058269439 -211.65945 0 1020700 -211.65945 -211.65945 8.1863344e-05 -6.4053925e-05 0.00022863113 8.1012827e-05 -211.65945 0 1020800 -211.65945 -211.65945 3.1991793e-06 6.0187134e-06 7.4195366e-07 2.8368707e-06 -211.65945 0 1020900 -211.65945 -211.65945 2.1486722e-08 -3.8081649e-08 7.9548645e-08 2.2993169e-08 -211.65945 0 1021000 -211.65945 -211.65945 4.1239816e-09 5.5789498e-10 3.7286967e-09 8.0853532e-09 -211.65945 0 1021100 -211.65945 -211.65945 2.2150591e-09 9.6695571e-10 1.5332511e-09 4.1449704e-09 -211.65945 0 1021183 -211.65945 -211.65945 4.4457873e-09 2.6120772e-09 8.9742396e-09 1.751045e-09 -211.65945 0 Loop time of 36.7116 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.659348501 -211.659448871 -211.659448871 Force two-norm initial, final = 0.130974 3.00062e-11 Force max component initial, final = 0.11919 2.81785e-11 Final line search alpha, max atom move = 1 2.81785e-11 Iterations, force evaluations = 1207 2413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.574 | 34.574 | 34.574 | 0.0 | 94.18 Neigh | 0.061 | 0.061 | 0.061 | 0.0 | 0.17 Comm | 0.40537 | 0.40537 | 0.40537 | 0.0 | 1.10 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0026834 | 0.0026834 | 0.0026834 | 0.0 | 0.01 Other | | 1.668 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 : 1021183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021183 -211.65916 -211.65916 0.12937352 -0.89996028 0.53257644 0.75550441 -211.65916 0 1021200 -211.65917 -211.65917 0.063640322 -0.0030832242 0.28250456 -0.088500372 -211.65917 0 1021300 -211.65917 -211.65917 0.44241445 0.14238811 0.80969168 0.37516355 -211.65917 0 1021400 -211.65917 -211.65917 -0.025238954 -0.012423242 -0.018590286 -0.044703332 -211.65917 0 1021500 -211.65917 -211.65917 0.043529404 0.068934896 0.026823874 0.034829442 -211.65917 0 1021600 -211.65917 -211.65917 0.00022602398 -4.8070603e-05 0.00037969205 0.0003464505 -211.65917 0 1021700 -211.65917 -211.65917 9.6011034e-07 1.0250829e-06 1.08524e-06 7.7000813e-07 -211.65917 0 1021800 -211.65917 -211.65917 1.6171542e-08 2.4017801e-08 1.0821259e-08 1.3675565e-08 -211.65917 0 1021900 -211.65917 -211.65917 -2.1772802e-09 3.22964e-09 -6.9646418e-09 -2.7968389e-09 -211.65917 0 1022000 -211.65917 -211.65917 2.7119869e-09 2.3164092e-11 4.0078901e-09 4.1049064e-09 -211.65917 0 1022029 -211.65917 -211.65917 4.6831808e-10 8.9776646e-10 2.0763858e-10 2.995492e-10 -211.65917 0 Loop time of 25.6918 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.659162581 -211.659171177 -211.659171177 Force two-norm initial, final = 0.00781087 3.19681e-12 Force max component initial, final = 0.00282589 2.81901e-12 Final line search alpha, max atom move = 1 2.81901e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.065 | 24.065 | 24.065 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38831 | 0.38831 | 0.38831 | 0.0 | 1.51 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.022177 | 0.022177 | 0.022177 | 0.0 | 0.09 Other | | 1.216 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022029 -211.67224 -211.67224 -7.6185398 11.747715 1.9619372 -36.565272 -211.67224 0 1022100 -211.67232 -211.67232 1.0723234 0.30202549 0.80643136 2.1085134 -211.67232 0 1022200 -211.67233 -211.67233 0.61639262 0.49051849 0.086987092 1.2716723 -211.67233 0 1022300 -211.67233 -211.67233 -0.1878318 -0.14779472 -0.4997148 0.084014125 -211.67233 0 1022400 -211.67233 -211.67233 -0.071377316 -0.14333282 0.14826485 -0.21906398 -211.67233 0 1022500 -211.67233 -211.67233 0.022273073 -0.005517525 0.10218696 -0.029850215 -211.67233 0 1022600 -211.67233 -211.67233 0.00069536133 0.00046845982 0.0011732618 0.0004443624 -211.67233 0 1022660 -211.67233 -211.67233 -0.00017765315 -5.9140673e-05 -0.00018561028 -0.00028820848 -211.67233 0 Loop time of 19.736 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.67223775 -211.672330973 -211.672330973 Force two-norm initial, final = 0.12281 1.22804e-06 Force max component initial, final = 0.114816 9.04997e-07 Final line search alpha, max atom move = 1 9.04997e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.025 | 18.025 | 18.025 | 0.0 | 91.33 Neigh | 0.46933 | 0.46933 | 0.46933 | 0.0 | 2.38 Comm | 0.32515 | 0.32515 | 0.32515 | 0.0 | 1.65 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.11 Other | | 0.8943 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1022660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022660 -211.69837 -211.69837 -12.82845 26.903915 3.8594939 -69.248758 -211.69837 0 1022700 -211.69868 -211.69868 -1.4188374 1.9177607 -2.3659721 -3.8083008 -211.69868 0 1022800 -211.69871 -211.69871 -0.096078186 0.58471999 -0.019330531 -0.85362402 -211.69871 0 1022900 -211.69871 -211.69871 0.002077056 -0.0040928142 0.0022346366 0.0080893454 -211.69871 0 1022997 -211.69871 -211.69871 -0.0037298197 -0.0028303891 -0.0026984049 -0.0056606652 -211.69871 0 Loop time of 10.6347 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.698369121 -211.698707132 -211.698707132 Force two-norm initial, final = 0.237542 2.16306e-05 Force max component initial, final = 0.217429 1.77743e-05 Final line search alpha, max atom move = 1 1.77743e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3635 | 9.3635 | 9.3635 | 0.0 | 88.05 Neigh | 0.46132 | 0.46132 | 0.46132 | 0.0 | 4.34 Comm | 0.22248 | 0.22248 | 0.22248 | 0.0 | 2.09 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.01 Other | | 0.5864 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1022997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022997 -211.73718 -211.73718 -14.659489 42.425377 7.8776976 -94.281541 -211.73718 0 1023000 -211.7373 -211.7373 0.71662326 -60.862652 53.267344 9.7451777 -211.7373 0 1023100 -211.73786 -211.73786 1.374321 2.8253125 1.9715854 -0.673935 -211.73786 0 1023200 -211.73788 -211.73788 -0.14209977 0.083049991 -0.39141225 -0.11793703 -211.73788 0 1023300 -211.73788 -211.73788 0.0015471645 -0.089734573 0.16618765 -0.071811584 -211.73788 0 1023400 -211.73788 -211.73788 -0.071443189 -0.042979625 -0.091299764 -0.080050177 -211.73788 0 1023500 -211.73788 -211.73788 0.002998269 0.001832478 0.003713575 0.0034487539 -211.73788 0 1023600 -211.73788 -211.73788 0.0007182588 7.0477487e-05 0.0024868901 -0.00040259121 -211.73788 0 1023700 -211.73788 -211.73788 0.00012013504 0.00091401515 0.00078686961 -0.0013404796 -211.73788 0 1023800 -211.73788 -211.73788 3.4791034e-08 2.9742251e-08 4.8298671e-08 2.633218e-08 -211.73788 0 1023900 -211.73788 -211.73788 -2.604516e-09 -4.3312485e-10 -4.1492798e-09 -3.2311433e-09 -211.73788 0 1024000 -211.73788 -211.73788 -1.5204364e-09 2.0641448e-09 4.9384155e-10 -7.1192956e-09 -211.73788 0 1024070 -211.73788 -211.73788 1.1996052e-09 5.5110252e-10 2.7423507e-09 3.0536233e-10 -211.73788 0 Loop time of 33.6646 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.73717783 -211.737880425 -211.737880425 Force two-norm initial, final = 0.331542 8.87415e-12 Force max component initial, final = 0.295995 8.60874e-12 Final line search alpha, max atom move = 1 8.60874e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.443 | 30.443 | 30.443 | 0.0 | 90.43 Neigh | 1.1576 | 1.1576 | 1.1576 | 0.0 | 3.44 Comm | 0.49164 | 0.49164 | 0.49164 | 0.0 | 1.46 Output | 0.015397 | 0.015397 | 0.015397 | 0.0 | 0.05 Modify | 0.0023963 | 0.0023963 | 0.0023963 | 0.0 | 0.01 Other | | 1.554 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1024070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024070 -211.78782 -211.78782 -22.512869 50.698947 8.7919611 -127.02952 -211.78782 0 1024100 -211.78893 -211.78893 -4.2009315 0.45352027 -8.0169854 -5.0393293 -211.78893 0 1024200 -211.78903 -211.78903 -0.63666481 -1.3450198 -0.3137859 -0.25118873 -211.78903 0 1024300 -211.78904 -211.78904 0.17681824 0.17546765 0.16490247 0.19008461 -211.78904 0 1024400 -211.78904 -211.78904 0.27802894 0.37622646 0.017143253 0.44071712 -211.78904 0 1024500 -211.78904 -211.78904 0.015242148 0.0090962055 0.0032834752 0.033346764 -211.78904 0 1024579 -211.78904 -211.78904 -0.00059944871 7.6455134e-05 -0.0012095933 -0.00066520799 -211.78904 0 Loop time of 16.4077 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.787815792 -211.789041866 -211.789041866 Force two-norm initial, final = 0.437889 7.04381e-06 Force max component initial, final = 0.398752 3.79644e-06 Final line search alpha, max atom move = 1 3.79644e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.412 | 14.412 | 14.412 | 0.0 | 87.84 Neigh | 0.97054 | 0.97054 | 0.97054 | 0.0 | 5.92 Comm | 0.32799 | 0.32799 | 0.32799 | 0.0 | 2.00 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.01 Other | | 0.6957 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 1024579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024579 -211.84948 -211.84948 -28.760757 57.013474 11.914981 -155.21073 -211.84948 0 1024600 -211.85099 -211.85099 -8.5431906 14.73909 -33.261198 -7.1074639 -211.85099 0 1024700 -211.85129 -211.85129 4.1185482 5.4347856 3.0904991 3.8303599 -211.85129 0 1024800 -211.85129 -211.85129 0.30629102 0.18012144 0.27690486 0.46184677 -211.85129 0 1024900 -211.85129 -211.85129 -0.095577789 -0.43946778 -0.037576287 0.1903107 -211.85129 0 1025000 -211.85129 -211.85129 0.017384527 0.0078195073 0.028665202 0.015668872 -211.85129 0 1025100 -211.85129 -211.85129 0.0035009507 0.010165452 0.0062749053 -0.0059375052 -211.85129 0 1025200 -211.85129 -211.85129 0.0013499012 0.00029656826 0.0023940364 0.001359099 -211.85129 0 1025300 -211.85129 -211.85129 0.00011053905 0.0022124902 0.0027051911 -0.0045860641 -211.85129 0 1025400 -211.85129 -211.85129 4.4617942e-07 3.4224331e-06 -2.5697686e-06 4.8587384e-07 -211.85129 0 1025500 -211.85129 -211.85129 -7.008639e-11 -2.1835714e-09 -1.8294196e-09 3.8027318e-09 -211.85129 0 1025547 -211.85129 -211.85129 -1.4330057e-09 -1.7900068e-09 -1.8020535e-09 -7.0695667e-10 -211.85129 0 Loop time of 30.1807 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 = -211.849480758 -211.851291289 -211.851291289 Force two-norm initial, final = 0.529551 1.3423e-11 Force max component initial, final = 0.487117 5.65461e-12 Final line search alpha, max atom move = 1 5.65461e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.929 | 27.929 | 27.929 | 0.0 | 92.54 Neigh | 0.6225 | 0.6225 | 0.6225 | 0.0 | 2.06 Comm | 0.35705 | 0.35705 | 0.35705 | 0.0 | 1.18 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0022078 | 0.0022078 | 0.0022078 | 0.0 | 0.01 Other | | 1.269 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1025547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025547 -211.92073 -211.92073 -31.103333 64.78757 17.340376 -175.43795 -211.92073 0 1025600 -211.92291 -211.92291 7.7054653 12.744189 2.3040792 8.0681277 -211.92291 0 1025700 -211.92312 -211.92312 1.0773983 1.6931021 2.2565277 -0.71743487 -211.92312 0 1025800 -211.92313 -211.92313 0.13794947 -0.41457165 0.10077303 0.72764703 -211.92313 0 1025900 -211.92314 -211.92314 0.077074086 -2.6202962 3.0613298 -0.20981134 -211.92314 0 1026000 -211.92314 -211.92314 -0.16610412 -0.27444524 -0.33588004 0.11201292 -211.92314 0 1026100 -211.92314 -211.92314 -0.040422776 0.1369926 -0.34671534 0.088454413 -211.92314 0 1026200 -211.92314 -211.92314 -0.0015556834 0.019553638 -0.010923626 -0.013297063 -211.92314 0 1026300 -211.92314 -211.92314 -0.00054565238 0.00072961077 -0.0018490212 -0.00051754675 -211.92314 0 1026400 -211.92314 -211.92314 -2.8100501e-06 -3.047273e-06 -2.5535241e-06 -2.8293532e-06 -211.92314 0 1026434 -211.92314 -211.92314 2.1125588e-09 1.0553847e-08 -6.6085029e-10 -3.5553204e-09 -211.92314 0 Loop time of 28.6874 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.920731503 -211.923139433 -211.923139433 Force two-norm initial, final = 0.600028 6.9986e-10 Force max component initial, final = 0.550467 1.65195e-10 Final line search alpha, max atom move = 0.5 8.25975e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.533 | 25.533 | 25.533 | 0.0 | 89.00 Neigh | 1.5482 | 1.5482 | 1.5482 | 0.0 | 5.40 Comm | 0.47114 | 0.47114 | 0.47114 | 0.0 | 1.64 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.08 Other | | 1.112 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026434 -211.99967 -211.99967 -32.490727 68.07379 23.356798 -188.90277 -211.99967 0 1026500 -212.00246 -212.00246 0.47673447 -0.24955994 -3.4774834 5.1572468 -212.00246 0 1026600 -212.00258 -212.00258 -0.35861613 0.36009222 -0.81165785 -0.62428276 -212.00258 0 1026700 -212.00259 -212.00259 -0.77995791 -0.96836623 -0.92570703 -0.44580047 -212.00259 0 1026800 -212.00259 -212.00259 -1.7408054 -1.546615 -0.67747245 -2.9983288 -212.00259 0 1026900 -212.00259 -212.00259 -0.11982252 -0.071611292 -0.22460321 -0.063253066 -212.00259 0 1027000 -212.00259 -212.00259 -0.11413628 -0.15942878 -0.078042446 -0.10493762 -212.00259 0 1027100 -212.00259 -212.00259 -0.024732253 -0.0010542736 -0.061115826 -0.012026661 -212.00259 0 1027200 -212.00259 -212.00259 -0.0023174549 0.027300851 -0.018950364 -0.015302851 -212.00259 0 1027300 -212.00259 -212.00259 -2.2033081e-06 -0.0010081527 0.00062610387 0.00037543888 -212.00259 0 1027400 -212.00259 -212.00259 0.00025877538 -0.00029013173 0.00020975633 0.00085670155 -212.00259 0 1027413 -212.00259 -212.00259 7.401842e-06 -0.00057977244 0.00025527258 0.00034670539 -212.00259 0 Loop time of 30.9384 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 = -211.999672141 -212.002590647 -212.002590647 Force two-norm initial, final = 0.646066 4.98119e-06 Force max component initial, final = 0.592556 1.81769e-06 Final line search alpha, max atom move = 1 1.81769e-06 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.815 | 27.815 | 27.815 | 0.0 | 89.91 Neigh | 1.0422 | 1.0422 | 1.0422 | 0.0 | 3.37 Comm | 0.55007 | 0.55007 | 0.55007 | 0.0 | 1.78 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.07 Other | | 1.508 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1027413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027413 -212.08375 -212.08375 -34.628565 66.242032 28.099976 -198.2277 -212.08375 0 1027500 -212.0869 -212.0869 -3.2992446 5.516683 -8.5779708 -6.836446 -212.0869 0 1027600 -212.08703 -212.08703 1.3230691 2.3047848 1.1706772 0.49374539 -212.08703 0 1027700 -212.08704 -212.08704 -0.034271092 0.12639695 -0.29603314 0.066822915 -212.08704 0 1027800 -212.08704 -212.08704 0.044549649 0.050566326 0.049215867 0.033866754 -212.08704 0 1027900 -212.08704 -212.08704 0.0059249986 0.0051841717 0.0032236028 0.0093672214 -212.08704 0 1028000 -212.08704 -212.08704 0.00038349112 -0.00023444432 0.00089760041 0.00048731726 -212.08704 0 1028094 -212.08704 -212.08704 9.8287591e-06 4.8598551e-05 -6.8692443e-06 -1.2243029e-05 -212.08704 0 Loop time of 22.0871 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 = -212.083748504 -212.087043601 -212.087043601 Force two-norm initial, final = 0.674112 1.61651e-07 Force max component initial, final = 0.621635 1.52319e-07 Final line search alpha, max atom move = 1 1.52319e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.469 | 19.469 | 19.469 | 0.0 | 88.15 Neigh | 1.2314 | 1.2314 | 1.2314 | 0.0 | 5.58 Comm | 0.34403 | 0.34403 | 0.34403 | 0.0 | 1.56 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.01 Other | | 1.041 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 152 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 : 1028094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028094 -212.16983 -212.16983 -34.206529 59.500645 35.056424 -197.17666 -212.16983 0 1028100 -212.17202 -212.17202 -10.513911 0.96698133 -30.624499 -1.8842164 -212.17202 0 1028200 -212.17321 -212.17321 -2.6607681 -13.16787 -3.8604842 9.0460496 -212.17321 0 1028300 -212.17325 -212.17325 -0.39349245 -0.31854377 -0.7578495 -0.10408407 -212.17325 0 1028400 -212.17325 -212.17325 0.15604888 0.17040254 0.20619075 0.091553332 -212.17325 0 1028500 -212.17325 -212.17325 -0.011418543 -0.0055978312 -0.0090399932 -0.019617804 -212.17325 0 1028600 -212.17325 -212.17325 0.036767294 0.049506623 0.051993843 0.0088014161 -212.17325 0 1028700 -212.17325 -212.17325 0.00054123245 -0.0039684482 -0.0033727946 0.0089649402 -212.17325 0 1028800 -212.17325 -212.17325 0.12573965 0.13344439 0.11851723 0.12525734 -212.17325 0 1028900 -212.17325 -212.17325 -3.460884e-05 2.9777836e-05 -8.6270243e-05 -4.7334114e-05 -212.17325 0 1029000 -212.17325 -212.17325 -0.00025595089 -0.0003120815 -0.00020779233 -0.00024797884 -212.17325 0 1029100 -212.17325 -212.17325 -1.8922449e-08 -3.6156013e-08 8.3305557e-09 -2.894189e-08 -212.17325 0 1029121 -212.17325 -212.17325 1.4754761e-09 1.1746268e-07 -1.5669748e-07 4.3661226e-08 -212.17325 0 Loop time of 32.2787 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.169825847 -212.173247717 -212.173247717 Force two-norm initial, final = 0.66825 6.34346e-10 Force max component initial, final = 0.618162 4.91119e-10 Final line search alpha, max atom move = 1 4.91119e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.393 | 29.393 | 29.393 | 0.0 | 91.06 Neigh | 1.048 | 1.048 | 1.048 | 0.0 | 3.25 Comm | 0.43463 | 0.43463 | 0.43463 | 0.0 | 1.35 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0024221 | 0.0024221 | 0.0024221 | 0.0 | 0.01 Other | | 1.4 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1029121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029121 -212.25411 -212.25411 -31.03887 48.394737 44.146064 -185.65741 -212.25411 0 1029200 -212.25729 -212.25729 1.0953118 14.988207 2.3720356 -14.074307 -212.25729 0 1029300 -212.25737 -212.25737 0.6007067 -0.16880328 2.4361095 -0.46518613 -212.25737 0 1029400 -212.25737 -212.25737 0.0094262731 -0.021609465 0.0049411504 0.044947134 -212.25737 0 1029500 -212.25737 -212.25737 -0.0013147957 0.0011790225 -0.0010465019 -0.0040769078 -212.25737 0 1029600 -212.25737 -212.25737 -1.9349381e-05 1.7809875e-05 6.9816464e-06 -8.2839664e-05 -212.25737 0 1029700 -212.25737 -212.25737 -1.1661064e-07 -2.0961857e-06 5.1739994e-06 -3.4276457e-06 -212.25737 0 1029800 -212.25737 -212.25737 3.5864099e-08 2.1762769e-08 2.693996e-07 -1.8357007e-07 -212.25737 0 1029882 -212.25737 -212.25737 -1.0623621e-09 -1.4236955e-08 6.8622915e-09 4.187577e-09 -212.25737 0 Loop time of 23.8729 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.254109896 -212.257369621 -212.257369621 Force two-norm initial, final = 0.630288 7.49372e-11 Force max component initial, final = 0.581889 4.45997e-11 Final line search alpha, max atom move = 1 4.45997e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.077 | 22.077 | 22.077 | 0.0 | 92.48 Neigh | 0.57054 | 0.57054 | 0.57054 | 0.0 | 2.39 Comm | 0.30453 | 0.30453 | 0.30453 | 0.0 | 1.28 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.01 Other | | 0.9189 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1029882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029882 -212.33252 -212.33252 -27.463111 31.717217 54.491318 -168.59787 -212.33252 0 1029900 -212.33471 -212.33471 -3.3184983 -8.3495607 7.2731768 -8.8791109 -212.33471 0 1030000 -212.33524 -212.33524 0.38856383 5.4660463 -3.9991787 -0.30117609 -212.33524 0 1030100 -212.33528 -212.33528 -0.83019747 -1.6829302 -0.51103514 -0.29662704 -212.33528 0 1030200 -212.33528 -212.33528 -0.59972376 -0.6597928 -1.6413263 0.50194781 -212.33528 0 1030300 -212.33528 -212.33528 -0.65191529 -0.44080657 -0.69741813 -0.81752117 -212.33528 0 1030400 -212.33528 -212.33528 -0.22156861 0.074429218 -0.57681338 -0.16232166 -212.33528 0 1030500 -212.33528 -212.33528 0.0076004574 0.0099120347 0.0043239977 0.00856534 -212.33528 0 1030525 -212.33528 -212.33528 0.0018204108 0.0048629656 -0.00028731291 0.00088557957 -212.33528 0 Loop time of 21.0513 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.332519172 -212.335284136 -212.335284136 Force two-norm initial, final = 0.576367 2.57649e-05 Force max component initial, final = 0.52828 1.52317e-05 Final line search alpha, max atom move = 1 1.52317e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 87.15 Neigh | 1.3529 | 1.3529 | 1.3529 | 0.0 | 6.43 Comm | 0.35942 | 0.35942 | 0.35942 | 0.0 | 1.71 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.01 Other | | 0.9913 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1030525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030525 -212.40071 -212.40071 -24.561623 9.6728297 63.845214 -147.20291 -212.40071 0 1030600 -212.40274 -212.40274 11.326836 10.416977 2.2542849 21.309247 -212.40274 0 1030700 -212.40281 -212.40281 -0.21766751 1.1350306 -3.2369386 1.4489054 -212.40281 0 1030800 -212.40282 -212.40282 0.11125786 0.10904842 -0.17305322 0.39777838 -212.40282 0 1030900 -212.40282 -212.40282 0.018505356 -0.052715255 -0.012263657 0.12049498 -212.40282 0 1031000 -212.40282 -212.40282 0.0077426957 -0.01143848 -0.040268562 0.074935129 -212.40282 0 1031100 -212.40282 -212.40282 0.040944765 0.044785237 0.037872389 0.040176671 -212.40282 0 1031200 -212.40282 -212.40282 0.032620557 0.039033084 0.055052849 0.003775738 -212.40282 0 1031300 -212.40282 -212.40282 -0.0056093013 -0.0035499691 -0.0093714996 -0.0039064351 -212.40282 0 1031400 -212.40282 -212.40282 -0.0069500973 -0.0087028043 -0.0046610649 -0.0074864228 -212.40282 0 1031500 -212.40282 -212.40282 -0.0002502154 -0.00033358916 -8.5704262e-05 -0.00033135278 -212.40282 0 1031600 -212.40282 -212.40282 0.00010401852 0.00011876481 0.00012192544 7.136529e-05 -212.40282 0 1031700 -212.40282 -212.40282 8.5050797e-06 1.141543e-05 4.5946366e-06 9.5051729e-06 -212.40282 0 1031800 -212.40282 -212.40282 -7.2810281e-08 -3.688239e-08 -4.6154082e-07 2.7999237e-07 -212.40282 0 1031900 -212.40282 -212.40282 -6.4884614e-11 -6.602464e-10 -5.2382252e-11 5.1797481e-10 -212.40282 0 1032000 -212.40282 -212.40282 1.7343066e-09 9.6558041e-10 3.8712768e-10 3.8502116e-09 -212.40282 0 1032029 -212.40282 -212.40282 -5.7400805e-10 -4.6279268e-10 -8.8536907e-10 -3.738624e-10 -212.40282 0 Loop time of 46.7787 on 1 procs for 1504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.400705483 -212.402816943 -212.402816943 Force two-norm initial, final = 0.513982 3.56776e-12 Force max component initial, final = 0.461143 2.77256e-12 Final line search alpha, max atom move = 1 2.77256e-12 Iterations, force evaluations = 1504 3007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.271 | 43.271 | 43.271 | 0.0 | 92.50 Neigh | 0.9537 | 0.9537 | 0.9537 | 0.0 | 2.04 Comm | 0.80999 | 0.80999 | 0.80999 | 0.0 | 1.73 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.0032666 | 0.0032666 | 0.0032666 | 0.0 | 0.01 Other | | 1.741 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032029 -212.45524 -212.45524 -15.812896 -9.8063079 73.50786 -111.14024 -212.45524 0 1032100 -212.45647 -212.45647 -10.707133 -10.812516 -12.14989 -9.1589934 -212.45647 0 1032200 -212.45655 -212.45655 0.22094989 0.50069289 0.031885996 0.13027079 -212.45655 0 1032300 -212.45655 -212.45655 -0.098712462 -0.0010181401 -0.19063614 -0.1044831 -212.45655 0 1032400 -212.45655 -212.45655 -0.13544544 -0.080590735 -0.22338754 -0.10235803 -212.45655 0 1032472 -212.45655 -212.45655 0.00014663886 0.0030973637 -0.00033187539 -0.0023255717 -212.45655 0 Loop time of 14.535 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 = -212.455237518 -212.456550979 -212.456550979 Force two-norm initial, final = 0.426368 2.86737e-05 Force max component initial, final = 0.348104 9.70059e-06 Final line search alpha, max atom move = 1 9.70059e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 87.12 Neigh | 1.2123 | 1.2123 | 1.2123 | 0.0 | 8.34 Comm | 0.22636 | 0.22636 | 0.22636 | 0.0 | 1.56 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.4316 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032472 -212.49345 -212.49345 -13.857278 -37.131085 77.96953 -82.410281 -212.49345 0 1032500 -212.49407 -212.49407 23.85415 21.588834 24.467418 25.506199 -212.49407 0 1032600 -212.49414 -212.49414 4.4378198 0.18045267 6.0063663 7.1266404 -212.49414 0 1032700 -212.49416 -212.49416 -0.20434509 0.22692088 -0.35301882 -0.48693735 -212.49416 0 1032800 -212.49416 -212.49416 0.078131386 -0.0041974311 0.26804475 -0.029453163 -212.49416 0 1032900 -212.49416 -212.49416 0.00056433505 -0.00078799654 -0.00048797525 0.0029689769 -212.49416 0 1033000 -212.49416 -212.49416 1.163402e-06 -6.6106584e-05 9.8533445e-05 -2.8936655e-05 -212.49416 0 1033100 -212.49416 -212.49416 5.0019024e-05 4.2763557e-05 6.2510437e-05 4.4783077e-05 -212.49416 0 1033200 -212.49416 -212.49416 1.8206873e-08 1.1969609e-08 -5.6828812e-08 9.9479823e-08 -212.49416 0 1033300 -212.49416 -212.49416 -1.2555237e-08 -1.2955602e-08 -4.0409311e-09 -2.0669177e-08 -212.49416 0 1033388 -212.49416 -212.49416 -1.7657238e-10 -3.5201183e-10 2.6048763e-10 -4.3819294e-10 -212.49416 0 Loop time of 28.8426 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 = -212.493448019 -212.494156276 -212.494156276 Force two-norm initial, final = 0.378246 2.47877e-12 Force max component initial, final = 0.258092 1.37255e-12 Final line search alpha, max atom move = 1 1.37255e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.138 | 26.138 | 26.138 | 0.0 | 90.62 Neigh | 0.91455 | 0.91455 | 0.91455 | 0.0 | 3.17 Comm | 0.49431 | 0.49431 | 0.49431 | 0.0 | 1.71 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.08 Other | | 1.273 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1033388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033388 -212.51467 -212.51467 -4.5423528 -54.454627 83.079627 -42.252059 -212.51467 0 1033400 -212.51488 -212.51488 -1.6054621 -2.3612954 -5.0622707 2.6071797 -212.51488 0 1033500 -212.51492 -212.51492 -0.5015788 0.67527094 -2.1951422 0.015134826 -212.51492 0 1033600 -212.51493 -212.51493 -0.21522879 0.0037703488 0.66666639 -1.3161231 -212.51493 0 1033700 -212.51493 -212.51493 0.25655009 -0.076044552 0.35159754 0.4940973 -212.51493 0 1033800 -212.51493 -212.51493 0.064670795 0.011281536 0.067395088 0.11533576 -212.51493 0 1033900 -212.51493 -212.51493 0.031651149 0.13551216 0.0061730369 -0.046731748 -212.51493 0 1034000 -212.51493 -212.51493 -0.0037132487 -0.0017182014 7.3483463e-05 -0.0094950281 -212.51493 0 1034100 -212.51493 -212.51493 -1.6604954e-05 -0.00095640104 0.00091542966 -8.8434895e-06 -212.51493 0 1034200 -212.51493 -212.51493 2.0564397e-07 -1.9271762e-06 2.1472553e-06 3.9685284e-07 -212.51493 0 1034300 -212.51493 -212.51493 1.4658136e-09 1.0401585e-09 3.7420984e-09 -3.8481627e-10 -212.51493 0 1034400 -212.51493 -212.51493 1.4020058e-10 -1.2360464e-09 -1.7235335e-09 3.3801817e-09 -212.51493 0 1034450 -212.51493 -212.51493 -1.3432885e-09 -1.2061235e-09 -2.1604441e-09 -6.6329785e-10 -212.51493 0 Loop time of 32.3888 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 = -212.514667172 -212.51492873 -212.51492873 Force two-norm initial, final = 0.339539 8.3246e-12 Force max component initial, final = 0.260165 6.76285e-12 Final line search alpha, max atom move = 1 6.76285e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.888 | 29.888 | 29.888 | 0.0 | 92.28 Neigh | 0.4979 | 0.4979 | 0.4979 | 0.0 | 1.54 Comm | 0.45354 | 0.45354 | 0.45354 | 0.0 | 1.40 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.06 Modify | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 0.01 Other | | 1.527 | | | 4.71 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: 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 = 57 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 : 1034450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034450 -212.51984 -212.51984 -2.1275719 -78.846973 83.491438 -11.027181 -212.51984 0 1034500 -212.51996 -212.51996 -0.015538831 0.17963412 -0.10542873 -0.12082189 -212.51996 0 1034600 -212.51996 -212.51996 -0.14393241 -0.044894404 -0.16840657 -0.21849625 -212.51996 0 1034700 -212.51996 -212.51996 -0.017096431 -0.076064051 0.016750521 0.0080242352 -212.51996 0 1034800 -212.51996 -212.51996 -0.022319386 -0.0028475302 0.12434629 -0.18845692 -212.51996 0 1034900 -212.51996 -212.51996 0.022111429 0.027276597 0.037390743 0.0016669461 -212.51996 0 1034976 -212.51996 -212.51996 0.00022526449 -0.0013057143 0.0016583568 0.000323151 -212.51996 0 Loop time of 15.9815 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.519844217 -212.519957224 -212.519957224 Force two-norm initial, final = 0.361394 8.178e-06 Force max component initial, final = 0.261447 5.19099e-06 Final line search alpha, max atom move = 1 5.19099e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.953 | 14.953 | 14.953 | 0.0 | 93.57 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 0.07 Comm | 0.18517 | 0.18517 | 0.18517 | 0.0 | 1.16 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.83 | | | 5.19 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 = 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 : 1034976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034976 -212.51173 -212.51173 0.87587942 -95.394321 82.356122 15.665837 -212.51173 0 1035000 -212.51187 -212.51187 1.8629088 3.8877185 -1.0584784 2.7594862 -212.51187 0 1035100 -212.51187 -212.51187 0.13349837 -0.3633582 0.42348348 0.34036981 -212.51187 0 1035200 -212.51187 -212.51187 0.090668459 -0.18627468 0.27856694 0.17971312 -212.51187 0 1035300 -212.51187 -212.51187 -0.041969145 0.055433119 -0.127751 -0.05358956 -212.51187 0 1035400 -212.51187 -212.51187 0.0044371315 -0.016155876 0.017800574 0.011666697 -212.51187 0 1035413 -212.51187 -212.51187 -0.00056624554 -0.00083998517 0.0004434933 -0.0013022448 -212.51187 0 Loop time of 13.3151 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.511729773 -212.511871474 -212.511871474 Force two-norm initial, final = 0.397889 1.71862e-05 Force max component initial, final = 0.298716 4.26775e-06 Final line search alpha, max atom move = 1 4.26775e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.369 | 12.369 | 12.369 | 0.0 | 92.90 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.81 Comm | 0.19798 | 0.19798 | 0.19798 | 0.0 | 1.49 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.01 Other | | 0.6381 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1035413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035413 -212.49443 -212.49443 3.1801242 -101.34601 75.755242 35.131138 -212.49443 0 1035500 -212.49467 -212.49467 -0.15868786 -0.37348906 0.1024701 -0.20504461 -212.49467 0 1035600 -212.49467 -212.49467 -0.010075746 0.049912747 -0.0090564956 -0.071083491 -212.49467 0 1035700 -212.49467 -212.49467 -0.094097651 -0.14864161 -0.084206346 -0.049445002 -212.49467 0 1035800 -212.49467 -212.49467 0.0013601082 -0.0074252966 0.00877109 0.0027345312 -212.49467 0 1035900 -212.49467 -212.49467 0.00011369856 0.00024480833 0.00066682334 -0.000570536 -212.49467 0 1035960 -212.49467 -212.49467 0.00064465174 0.00092652192 0.0018882802 -0.00088084686 -212.49467 0 Loop time of 16.9116 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.494430741 -212.494668916 -212.494668916 Force two-norm initial, final = 0.412061 7.17575e-06 Force max component initial, final = 0.317355 5.91103e-06 Final line search alpha, max atom move = 1 5.91103e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.716 | 15.716 | 15.716 | 0.0 | 92.93 Neigh | 0.24795 | 0.24795 | 0.24795 | 0.0 | 1.47 Comm | 0.27469 | 0.27469 | 0.27469 | 0.0 | 1.62 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.01 Other | | 0.671 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1035960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035960 -212.47211 -212.47211 6.4417468 -96.33749 69.174645 46.488085 -212.47211 0 1036000 -212.4724 -212.4724 3.3208116 5.7102664 1.1183498 3.1338185 -212.4724 0 1036100 -212.47242 -212.47242 -0.18435941 -0.028294511 0.041689916 -0.56647364 -212.47242 0 1036200 -212.47242 -212.47242 0.013928842 -0.02410872 0.058013055 0.0078821909 -212.47242 0 1036300 -212.47242 -212.47242 0.0015706724 0.0009473167 0.0012295477 0.0025351529 -212.47242 0 1036372 -212.47242 -212.47242 -1.783489e-05 -5.6938505e-05 4.3834592e-05 -4.0400756e-05 -212.47242 0 Loop time of 12.9647 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.472108523 -212.472422113 -212.472422113 Force two-norm initial, final = 0.40041 1.72632e-06 Force max component initial, final = 0.301677 4.30388e-07 Final line search alpha, max atom move = 0.5 2.15194e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 90.05 Neigh | 0.46681 | 0.46681 | 0.46681 | 0.0 | 3.60 Comm | 0.22904 | 0.22904 | 0.22904 | 0.0 | 1.77 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.01 Other | | 0.5933 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1036372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036372 -212.44853 -212.44853 8.9256049 -82.284134 59.377473 49.683475 -212.44853 0 1036400 -212.44883 -212.44883 0.34217697 6.4213773 -10.220752 4.8259055 -212.44883 0 1036500 -212.44885 -212.44885 0.086328707 -0.83753625 -0.38634991 1.4828723 -212.44885 0 1036600 -212.44885 -212.44885 0.47701007 0.24836906 0.42295797 0.75970317 -212.44885 0 1036700 -212.44885 -212.44885 -0.29761858 -0.11529678 -0.25346035 -0.52409862 -212.44885 0 1036800 -212.44886 -212.44886 -0.14302372 -0.20481708 0.033453379 -0.25770745 -212.44886 0 1036900 -212.44886 -212.44886 0.00016143878 0.0094377916 -0.004132099 -0.0048213763 -212.44886 0 1037000 -212.44886 -212.44886 0.00054539848 -0.01331605 0.00058015517 0.01437209 -212.44886 0 1037100 -212.44886 -212.44886 0.00016782722 -0.00072973561 0.0010501409 0.00018307635 -212.44886 0 1037187 -212.44886 -212.44886 -5.6692945e-06 -4.7691326e-06 -7.2917177e-06 -4.9470332e-06 -212.44886 0 Loop time of 25.6069 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.448533759 -212.448855875 -212.448855875 Force two-norm initial, final = 0.355747 3.13921e-08 Force max component initial, final = 0.257679 2.28304e-08 Final line search alpha, max atom move = 1 2.28304e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.543 | 23.543 | 23.543 | 0.0 | 91.94 Neigh | 0.68457 | 0.68457 | 0.68457 | 0.0 | 2.67 Comm | 0.27838 | 0.27838 | 0.27838 | 0.0 | 1.09 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 0.01 Other | | 1.098 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1037187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037187 -212.42687 -212.42687 5.0344789 -72.134065 46.672225 40.565277 -212.42687 0 1037200 -212.42708 -212.42708 -2.0699957 -3.3051504 -0.052785183 -2.8520515 -212.42708 0 1037300 -212.42712 -212.42712 0.080139516 -0.24444918 -0.037999812 0.52286754 -212.42712 0 1037400 -212.42712 -212.42712 -0.04408906 -0.0087737264 -0.060435867 -0.063057587 -212.42712 0 1037500 -212.42712 -212.42712 -0.010208476 2.2026517e-05 -0.0062167319 -0.024430723 -212.42712 0 1037600 -212.42712 -212.42712 1.0227475e-05 -0.00085042641 0.00019511117 0.00068599766 -212.42712 0 1037700 -212.42712 -212.42712 3.9765883e-06 3.6439721e-05 -5.4150531e-05 2.9640575e-05 -212.42712 0 1037800 -212.42712 -212.42712 4.230956e-06 -7.5135838e-06 1.2153952e-05 8.0525001e-06 -212.42712 0 1037859 -212.42712 -212.42712 -1.1789236e-05 -8.590307e-06 -1.1964505e-05 -1.4812896e-05 -212.42712 0 Loop time of 21.7462 on 1 procs for 672 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 = -212.426874915 -212.427120463 -212.427120463 Force two-norm initial, final = 0.299474 6.55053e-08 Force max component initial, final = 0.225908 4.63866e-08 Final line search alpha, max atom move = 1 4.63866e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.31 | 20.31 | 20.31 | 0.0 | 93.40 Neigh | 0.28276 | 0.28276 | 0.28276 | 0.0 | 1.30 Comm | 0.292 | 0.292 | 0.292 | 0.0 | 1.34 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.01 Other | | 0.8589 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1037859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037859 -212.40957 -212.40957 6.719613 -53.260343 35.210785 38.208397 -212.40957 0 1037900 -212.40973 -212.40973 -0.49378913 0.33049231 -0.20991143 -1.6019483 -212.40973 0 1038000 -212.40973 -212.40973 -0.0042392082 -0.050855171 -0.026472161 0.064609707 -212.40973 0 1038100 -212.40973 -212.40973 0.00031355011 -0.0077037526 -0.0018413459 0.010485749 -212.40973 0 1038200 -212.40973 -212.40973 -6.0264686e-05 -0.013662281 0.010761897 0.0027195899 -212.40973 0 1038300 -212.40973 -212.40973 -2.8275849e-09 1.1873854e-06 2.5765717e-06 -3.7724398e-06 -212.40973 0 1038400 -212.40973 -212.40973 1.5333437e-08 -8.6367483e-08 -5.1258366e-08 1.8362616e-07 -212.40973 0 1038500 -212.40973 -212.40973 -1.1008959e-08 4.3917076e-10 -1.4747179e-08 -1.8718868e-08 -212.40973 0 1038600 -212.40973 -212.40973 2.6385557e-09 -1.0068714e-08 5.3286655e-09 1.2655715e-08 -212.40973 0 1038603 -212.40973 -212.40973 2.7491881e-09 2.8992278e-09 2.3337365e-09 3.0145999e-09 -212.40973 0 Loop time of 24.4354 on 1 procs for 744 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.409569187 -212.409732782 -212.409732782 Force two-norm initial, final = 0.234645 1.66568e-11 Force max component initial, final = 0.166805 9.44076e-12 Final line search alpha, max atom move = 1 9.44076e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.513 | 22.513 | 22.513 | 0.0 | 92.13 Neigh | 0.46524 | 0.46524 | 0.46524 | 0.0 | 1.90 Comm | 0.27743 | 0.27743 | 0.27743 | 0.0 | 1.14 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.01 Other | | 1.177 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038603 -212.39846 -212.39846 3.6959129 -29.30166 19.405341 20.984058 -212.39846 0 1038700 -212.39852 -212.39852 0.61093969 1.5593952 0.080138919 0.19328498 -212.39852 0 1038800 -212.39852 -212.39852 0.0013729134 -0.011389067 0.00087641916 0.014631388 -212.39852 0 1038900 -212.39852 -212.39852 -0.00077287987 -0.0012710351 -0.00071216187 -0.00033544267 -212.39852 0 1038968 -212.39852 -212.39852 -1.9909253e-07 -2.2642795e-06 3.4036104e-06 -1.7366086e-06 -212.39852 0 Loop time of 11.9403 on 1 procs for 365 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.39845551 -212.398516548 -212.398516548 Force two-norm initial, final = 0.129414 1.50065e-07 Force max component initial, final = 0.0917734 3.43049e-08 Final line search alpha, max atom move = 0.5 1.71524e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 92.17 Neigh | 0.22804 | 0.22804 | 0.22804 | 0.0 | 1.91 Comm | 0.18742 | 0.18742 | 0.18742 | 0.0 | 1.57 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.01 Other | | 0.5189 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1038968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038968 -212.39473 -212.39473 0.79127884 -9.6766672 6.7458703 5.3046334 -212.39473 0 1039000 -212.39474 -212.39474 -0.0056750111 0.46737391 -0.32262288 -0.16177606 -212.39474 0 1039100 -212.39474 -212.39474 -0.14165534 -0.015264563 -0.32757976 -0.082121685 -212.39474 0 1039200 -212.39474 -212.39474 -0.010325589 0.022071537 -0.025281935 -0.027766367 -212.39474 0 1039300 -212.39474 -212.39474 0.013496647 0.027065316 0.0051897221 0.0082349021 -212.39474 0 1039400 -212.39474 -212.39474 0.00085886213 0.0037495847 0.0033369862 -0.0045099845 -212.39474 0 1039500 -212.39474 -212.39474 1.0560594e-06 1.0997762e-06 1.09425e-06 9.7415197e-07 -212.39474 0 1039600 -212.39474 -212.39474 3.3882712e-08 -1.2427248e-07 -6.3594503e-08 2.8951511e-07 -212.39474 0 1039700 -212.39474 -212.39474 2.4258804e-09 6.9052752e-09 -2.9682177e-10 6.6918784e-10 -212.39474 0 1039750 -212.39474 -212.39474 1.2489026e-09 -2.0497553e-09 4.092187e-10 5.3872444e-09 -212.39474 0 Loop time of 25.3308 on 1 procs for 782 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394734768 -212.394742843 -212.394742843 Force two-norm initial, final = 0.0410887 1.88583e-11 Force max component initial, final = 0.0303082 1.68732e-11 Final line search alpha, max atom move = 1 1.68732e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.648 | 23.648 | 23.648 | 0.0 | 93.35 Neigh | 0.049118 | 0.049118 | 0.049118 | 0.0 | 0.19 Comm | 0.35888 | 0.35888 | 0.35888 | 0.0 | 1.42 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 0.01 Other | | 1.273 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1039750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039750 -212.3987 -212.3987 -1.3983236 10.317916 -8.7403033 -5.7725836 -212.3987 0 1039800 -212.3987 -212.3987 0.021282539 0.027523028 0.047698321 -0.011373731 -212.3987 0 1039900 -212.3987 -212.3987 -0.067230002 -0.045731159 -0.063747112 -0.092211733 -212.3987 0 1040000 -212.3987 -212.3987 -0.020646015 -0.00064656921 -0.023765102 -0.037526374 -212.3987 0 1040100 -212.3987 -212.3987 -0.0044514069 -0.0035357688 0.0068431924 -0.016661644 -212.3987 0 1040200 -212.3987 -212.3987 -3.0758834e-06 2.8158316e-06 -9.1056388e-06 -2.9378429e-06 -212.3987 0 1040300 -212.3987 -212.3987 7.9685415e-10 -1.2956965e-08 1.9466681e-08 -4.1191535e-09 -212.3987 0 1040400 -212.3987 -212.3987 4.6155737e-09 8.7131662e-09 2.0531457e-09 3.0804094e-09 -212.3987 0 1040427 -212.3987 -212.3987 1.3857139e-11 8.6298808e-10 -5.6449263e-10 -2.5692404e-10 -212.3987 0 Loop time of 22.0248 on 1 procs for 677 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398696439 -212.398704345 -212.398704345 Force two-norm initial, final = 0.0465228 3.45479e-12 Force max component initial, final = 0.0323168 2.70284e-12 Final line search alpha, max atom move = 1 2.70284e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.757 | 20.757 | 20.757 | 0.0 | 94.24 Neigh | 0.032251 | 0.032251 | 0.032251 | 0.0 | 0.15 Comm | 0.33864 | 0.33864 | 0.33864 | 0.0 | 1.54 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.01 Other | | 0.8952 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 1040427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040427 -212.41001 -212.41001 -5.3836856 29.794788 -22.990093 -22.955752 -212.41001 0 1040500 -212.41007 -212.41007 0.069453273 0.048423973 0.20010756 -0.040171715 -212.41007 0 1040600 -212.41007 -212.41007 -0.11953532 -0.086759707 -0.14993706 -0.12190919 -212.41007 0 1040700 -212.41007 -212.41007 -0.011303028 0.041562129 0.011806068 -0.087277281 -212.41007 0 1040800 -212.41007 -212.41007 -0.010580202 -0.014793693 -0.010056548 -0.006890366 -212.41007 0 1040900 -212.41007 -212.41007 -1.4855596e-05 0.00054014946 -0.00038608641 -0.00019862984 -212.41007 0 1041000 -212.41007 -212.41007 -3.6796907e-07 9.5600938e-06 -1.0223695e-05 -4.4030621e-07 -212.41007 0 1041100 -212.41007 -212.41007 6.1900426e-08 5.1935031e-07 -3.5773261e-07 2.4083575e-08 -212.41007 0 1041171 -212.41007 -212.41007 2.4549492e-09 2.7784977e-09 4.0986472e-09 4.8770264e-10 -212.41007 0 Loop time of 24.3027 on 1 procs for 744 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.410006952 -212.410070895 -212.410070895 Force two-norm initial, final = 0.13916 2.68262e-11 Force max component initial, final = 0.0933197 1.2838e-11 Final line search alpha, max atom move = 1 1.2838e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.335 | 22.335 | 22.335 | 0.0 | 91.90 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 0.72 Comm | 0.51553 | 0.51553 | 0.51553 | 0.0 | 2.12 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.09 Other | | 1.255 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1041171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041171 -212.42753 -212.42753 -7.6247848 48.932466 -35.681436 -36.125384 -212.42753 0 1041200 -212.42768 -212.42768 0.16529466 -0.65418579 1.0452341 0.10483566 -212.42768 0 1041300 -212.42769 -212.42769 -0.47301382 0.35175004 -2.0289752 0.25818372 -212.42769 0 1041400 -212.42769 -212.42769 0.016035756 0.010453759 0.012157648 0.025495861 -212.42769 0 1041435 -212.42769 -212.42769 0.0017064762 0.0082578006 0.00021612255 -0.0033544944 -212.42769 0 Loop time of 8.93528 on 1 procs for 264 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.427532067 -212.427693723 -212.427693723 Force two-norm initial, final = 0.222478 5.7189e-05 Force max component initial, final = 0.153255 2.58566e-05 Final line search alpha, max atom move = 1 2.58566e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.863 | 7.863 | 7.863 | 0.0 | 88.00 Neigh | 0.487 | 0.487 | 0.487 | 0.0 | 5.45 Comm | 0.22354 | 0.22354 | 0.22354 | 0.0 | 2.50 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.3609 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 1041435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041435 -212.44957 -212.44957 -8.7477265 66.250865 -48.412417 -44.081627 -212.44957 0 1041500 -212.44981 -212.44981 0.70608669 -0.092372495 1.7745017 0.43613082 -212.44981 0 1041600 -212.44981 -212.44981 -1.1017686 0.33874079 -2.381226 -1.2628206 -212.44981 0 1041700 -212.44982 -212.44982 -0.21734163 0.039637016 -0.55788343 -0.13377847 -212.44982 0 1041800 -212.44982 -212.44982 -0.20050752 -0.12881002 -0.31862119 -0.15409134 -212.44982 0 1041900 -212.44982 -212.44982 0.0032694788 -0.00032101339 -0.0010342558 0.011163705 -212.44982 0 1042000 -212.44982 -212.44982 0.0055946988 -0.0077116756 0.033224272 -0.0087284997 -212.44982 0 1042100 -212.44982 -212.44982 0.0016354728 0.0020841431 0.0011801078 0.0016421677 -212.44982 0 1042200 -212.44982 -212.44982 0.00018361518 -0.00028115465 0.00057419258 0.00025780762 -212.44982 0 1042300 -212.44982 -212.44982 -1.4097995e-07 2.5448556e-07 -7.5526514e-08 -6.0189888e-07 -212.44982 0 1042333 -212.44982 -212.44982 -7.136685e-07 -4.2613563e-07 -1.0897502e-06 -6.2511961e-07 -212.44982 0 Loop time of 29.5134 on 1 procs for 898 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.449565376 -212.449816141 -212.449816141 Force two-norm initial, final = 0.293608 4.57682e-09 Force max component initial, final = 0.207484 3.41336e-09 Final line search alpha, max atom move = 1 3.41336e-09 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.433 | 27.433 | 27.433 | 0.0 | 92.95 Neigh | 0.34758 | 0.34758 | 0.34758 | 0.0 | 1.18 Comm | 0.46736 | 0.46736 | 0.46736 | 0.0 | 1.58 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.08 Other | | 1.242 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1042333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042333 -212.47349 -212.47349 -10.259792 82.003114 -59.730876 -53.051614 -212.47349 0 1042400 -212.47381 -212.47381 0.54503951 0.55543766 0.56305842 0.51662245 -212.47381 0 1042500 -212.47382 -212.47382 -0.052841073 0.007989852 -0.056753916 -0.10975915 -212.47382 0 1042600 -212.47382 -212.47382 0.0056069924 0.0085759503 -0.05895802 0.067203047 -212.47382 0 1042688 -212.47382 -212.47382 -1.3416646e-06 6.0033192e-05 -9.5074268e-05 3.1016083e-05 -212.47382 0 Loop time of 11.8776 on 1 procs for 355 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.473493696 -212.473818554 -212.473818554 Force two-norm initial, final = 0.360352 1.27394e-06 Force max component initial, final = 0.256803 2.97793e-07 Final line search alpha, max atom move = 0.5 1.48896e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 90.29 Neigh | 0.30793 | 0.30793 | 0.30793 | 0.0 | 2.59 Comm | 0.29157 | 0.29157 | 0.29157 | 0.0 | 2.45 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.01 Other | | 0.5532 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042688 -212.49609 -212.49609 -11.540295 89.090256 -70.56377 -53.147371 -212.49609 0 1042700 -212.49636 -212.49636 2.5134566 1.6762903 2.8349761 3.0291034 -212.49636 0 1042800 -212.49641 -212.49641 -0.066408616 -1.6934841 0.58162649 0.91263178 -212.49641 0 1042900 -212.49642 -212.49642 -0.19344594 -0.35222365 -0.24624262 0.01812844 -212.49642 0 1043000 -212.49642 -212.49642 -0.068771758 0.057939929 -0.050258438 -0.21399677 -212.49642 0 1043100 -212.49642 -212.49642 -0.015849999 -0.21454708 0.17818969 -0.011192604 -212.49642 0 1043200 -212.49642 -212.49642 -7.1665757e-05 -1.7405506e-05 -0.00010632805 -9.1263715e-05 -212.49642 0 1043247 -212.49642 -212.49642 2.7606859e-05 -2.3722553e-05 3.0533452e-05 7.6009677e-05 -212.49642 0 Loop time of 18.6655 on 1 procs for 559 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 = -212.496092522 -212.496422289 -212.496422289 Force two-norm initial, final = 0.394381 5.58981e-07 Force max component initial, final = 0.278979 2.38039e-07 Final line search alpha, max atom move = 1 2.38039e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.58 | 16.58 | 16.58 | 0.0 | 88.83 Neigh | 0.83464 | 0.83464 | 0.83464 | 0.0 | 4.47 Comm | 0.4736 | 0.4736 | 0.4736 | 0.0 | 2.54 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.12 Other | | 0.7552 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1043247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043247 -212.51359 -212.51359 -7.3685188 94.782026 -77.083207 -39.804375 -212.51359 0 1043300 -212.51383 -212.51383 0.13252038 0.11154939 0.47954169 -0.19352993 -212.51383 0 1043400 -212.51384 -212.51384 -0.093004867 0.1344227 -0.35656665 -0.056870658 -212.51384 0 1043500 -212.51384 -212.51384 0.091518393 0.2295384 -0.089704999 0.13472178 -212.51384 0 1043600 -212.51384 -212.51384 -0.014989438 -0.12237028 0.17340639 -0.096004423 -212.51384 0 1043700 -212.51384 -212.51384 -9.2205101e-05 0.0013388527 0.0029253652 -0.0045408331 -212.51384 0 1043800 -212.51384 -212.51384 -1.4306019e-07 5.426647e-06 -6.6784619e-06 8.2263433e-07 -212.51384 0 1043900 -212.51384 -212.51384 -1.3980677e-08 -2.4467483e-08 -2.5253183e-08 7.7786346e-09 -212.51384 0 1043953 -212.51384 -212.51384 -5.4309163e-09 -4.6651678e-09 -4.9417117e-09 -6.6858696e-09 -212.51384 0 Loop time of 23.2042 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.513592283 -212.513839836 -212.513839836 Force two-norm initial, final = 0.403204 3.69909e-11 Force max component initial, final = 0.296782 2.09364e-11 Final line search alpha, max atom move = 1 2.09364e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.365 | 21.365 | 21.365 | 0.0 | 92.07 Neigh | 0.34712 | 0.34712 | 0.34712 | 0.0 | 1.50 Comm | 0.39899 | 0.39899 | 0.39899 | 0.0 | 1.72 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.019087 | 0.019087 | 0.019087 | 0.0 | 0.08 Other | | 1.074 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1043953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043953 -212.52193 -212.52193 -4.6616427 89.091158 -83.415499 -19.660587 -212.52193 0 1044000 -212.52207 -212.52207 -1.8334227 -2.3958278 -3.1017884 -0.0026518177 -212.52207 0 1044100 -212.52207 -212.52207 -0.1605309 -0.054489973 -0.28174101 -0.14536171 -212.52207 0 1044200 -212.52207 -212.52207 -0.034851018 0.083937988 -0.11304112 -0.075449916 -212.52207 0 1044300 -212.52207 -212.52207 -0.0057060711 -0.0064592844 -0.0085574338 -0.002101495 -212.52207 0 1044400 -212.52207 -212.52207 -2.3152642e-05 -8.0955706e-05 -3.4718961e-05 4.621674e-05 -212.52207 0 1044500 -212.52207 -212.52207 -5.7170748e-07 -3.4301327e-06 2.5771587e-06 -8.6214845e-07 -212.52207 0 1044578 -212.52207 -212.52207 7.2180462e-08 6.1349781e-08 4.0335563e-08 1.1485604e-07 -212.52207 0 Loop time of 20.3938 on 1 procs for 625 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.521929988 -212.522074221 -212.522074221 Force two-norm initial, final = 0.387296 4.29853e-10 Force max component initial, final = 0.27895 3.59633e-10 Final line search alpha, max atom move = 1 3.59633e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.178 | 19.178 | 19.178 | 0.0 | 94.04 Neigh | 0.095869 | 0.095869 | 0.095869 | 0.0 | 0.47 Comm | 0.39972 | 0.39972 | 0.39972 | 0.0 | 1.96 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.01 Other | | 0.7179 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 1044578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044578 -212.51715 -212.51715 2.1201925 80.197783 -84.806841 10.969635 -212.51715 0 1044600 -212.51726 -212.51726 2.808111 1.5304911 2.5401093 4.3537328 -212.51726 0 1044700 -212.51726 -212.51726 0.83551125 0.75454395 0.6720316 1.0799582 -212.51726 0 1044800 -212.51726 -212.51726 0.17693138 0.21595756 0.51593224 -0.20109566 -212.51726 0 1044900 -212.51726 -212.51726 -0.082156786 -0.29281508 -0.11182247 0.15816719 -212.51726 0 1045000 -212.51727 -212.51727 0.061735504 0.013797295 0.13408448 0.037324734 -212.51727 0 1045100 -212.51727 -212.51727 0.0044262782 0.01612949 -0.01546244 0.012611784 -212.51727 0 1045200 -212.51727 -212.51727 -0.00076032934 -0.0023234777 -0.00039588239 0.00043837209 -212.51727 0 1045300 -212.51727 -212.51727 -0.0012016411 -0.0010416301 -0.0012990164 -0.0012642769 -212.51727 0 1045301 -212.51727 -212.51727 0.00099653104 0.0037664892 -0.0014264768 0.00064958075 -212.51727 0 Loop time of 23.3296 on 1 procs for 723 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.517148682 -212.517265132 -212.517265132 Force two-norm initial, final = 0.367196 1.38241e-05 Force max component initial, final = 0.265528 1.17887e-05 Final line search alpha, max atom move = 1 1.17887e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.917 | 21.917 | 21.917 | 0.0 | 93.95 Neigh | 0.097208 | 0.097208 | 0.097208 | 0.0 | 0.42 Comm | 0.3628 | 0.3628 | 0.3628 | 0.0 | 1.56 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 0.01 Other | | 0.9499 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045301 -212.49651 -212.49651 8.8042247 62.375284 -83.96158 47.99897 -212.49651 0 1045400 -212.4968 -212.4968 0.3566469 1.9418965 -0.50682534 -0.36513047 -212.4968 0 1045500 -212.4968 -212.4968 0.19957144 0.53875017 -0.083097465 0.14306162 -212.4968 0 1045600 -212.4968 -212.4968 0.22068888 0.011837804 0.64407175 0.0061570915 -212.4968 0 1045700 -212.4968 -212.4968 -0.12153751 -0.11316547 -0.12665831 -0.12478874 -212.4968 0 1045800 -212.4968 -212.4968 0.0005015662 0.00049278817 0.00067015491 0.00034175551 -212.4968 0 1045900 -212.4968 -212.4968 -6.1678198e-07 2.6718724e-05 -1.6275585e-05 -1.2293485e-05 -212.4968 0 1046000 -212.4968 -212.4968 -8.7829474e-08 -1.1158013e-07 -4.6205611e-08 -1.0570268e-07 -212.4968 0 1046088 -212.4968 -212.4968 4.8982941e-09 2.2194272e-09 6.0566279e-09 6.4188273e-09 -212.4968 0 Loop time of 24.3754 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 = -212.496512725 -212.496802327 -212.496802327 Force two-norm initial, final = 0.361833 3.69892e-11 Force max component initial, final = 0.262887 2.00958e-11 Final line search alpha, max atom move = 1 2.00958e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.678 | 22.678 | 22.678 | 0.0 | 93.04 Neigh | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.63 Comm | 0.34717 | 0.34717 | 0.34717 | 0.0 | 1.42 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 0.01 Other | | 1.194 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1046088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046088 -212.4587 -212.4587 16.541218 43.32421 -79.136771 85.436215 -212.4587 0 1046100 -212.45926 -212.45926 14.197146 3.2439038 19.256819 20.090715 -212.45926 0 1046200 -212.45943 -212.45943 -0.80156244 -1.6354552 -0.78096011 0.011727939 -212.45943 0 1046300 -212.45944 -212.45944 -0.90723975 -1.3467825 -0.60400814 -0.77092861 -212.45944 0 1046400 -212.45944 -212.45944 -0.79684607 -0.87157918 -0.70788186 -0.81107717 -212.45944 0 1046500 -212.45944 -212.45944 0.36626496 0.95784596 0.35954944 -0.21860051 -212.45944 0 1046600 -212.45944 -212.45944 0.034431206 0.036468515 0.040626973 0.026198131 -212.45944 0 1046700 -212.45944 -212.45944 0.0068146837 0.0091438709 0.0052431906 0.0060569896 -212.45944 0 1046800 -212.45944 -212.45944 0.0001724777 0.0031818759 0.0038409107 -0.0065053535 -212.45944 0 1046818 -212.45944 -212.45944 1.5460715e-05 -3.2904489e-05 1.3117612e-05 6.6169022e-05 -212.45944 0 Loop time of 22.4765 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.458695641 -212.459443054 -212.459443054 Force two-norm initial, final = 0.393611 2.83754e-06 Force max component initial, final = 0.267518 7.40344e-07 Final line search alpha, max atom move = 1 7.40344e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.733 | 20.733 | 20.733 | 0.0 | 92.24 Neigh | 0.21242 | 0.21242 | 0.21242 | 0.0 | 0.95 Comm | 0.30442 | 0.30442 | 0.30442 | 0.0 | 1.35 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.09 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.01 Other | | 1.204 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 1046818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046818 -212.40438 -212.40438 20.248876 15.928956 -72.808424 117.6261 -212.40438 0 1046900 -212.4057 -212.4057 1.3492096 0.067608477 2.5595126 1.4205077 -212.4057 0 1047000 -212.40576 -212.40576 -1.1912353 -0.18912231 -2.1046656 -1.2799179 -212.40576 0 1047100 -212.40576 -212.40576 -0.14890116 0.069031367 -0.38920446 -0.1265304 -212.40576 0 1047200 -212.40576 -212.40576 0.11116082 0.12255678 0.27185497 -0.060929285 -212.40576 0 1047300 -212.40576 -212.40576 0.0013087817 0.016923699 0.0046629023 -0.017660256 -212.40576 0 1047400 -212.40576 -212.40576 -0.003454296 -0.013166261 -0.0073403149 0.010143688 -212.40576 0 1047500 -212.40576 -212.40576 0.00063657435 0.0008977249 0.0010222069 -1.0208782e-05 -212.40576 0 1047593 -212.40576 -212.40576 1.7574293e-05 3.6044614e-05 4.357795e-05 -2.6899685e-05 -212.40576 0 Loop time of 24.6102 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.404375484 -212.405756472 -212.405756472 Force two-norm initial, final = 0.444447 2.40823e-07 Force max component initial, final = 0.36835 1.36519e-07 Final line search alpha, max atom move = 0.5 6.82596e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.936 | 21.936 | 21.936 | 0.0 | 89.14 Neigh | 1.0446 | 1.0446 | 1.0446 | 0.0 | 4.24 Comm | 0.58147 | 0.58147 | 0.58147 | 0.0 | 2.36 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.01 Other | | 1.046 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 107 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 : 1047593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047593 -212.33582 -212.33582 31.379842 -4.7760315 -63.526408 162.44197 -212.33582 0 1047600 -212.33728 -212.33728 15.89769 29.711527 39.405941 -21.424399 -212.33728 0 1047700 -212.33804 -212.33804 -1.3932941 -1.1494767 0.011624793 -3.0420303 -212.33804 0 1047800 -212.33808 -212.33808 -2.5532677 -5.0729596 1.9090389 -4.4958824 -212.33808 0 1047900 -212.33808 -212.33808 -0.27533235 -0.029759607 -0.58287327 -0.21336417 -212.33808 0 1048000 -212.33808 -212.33808 -0.039185539 -0.043256826 -0.13718287 0.062883076 -212.33808 0 1048100 -212.33808 -212.33808 0.0023745362 -0.049926994 -0.0097245498 0.066775153 -212.33808 0 1048200 -212.33808 -212.33808 0.0020713676 0.020401053 -0.044567551 0.0303806 -212.33808 0 1048300 -212.33808 -212.33808 -0.0040404777 -0.023168914 0.01534575 -0.0042982689 -212.33808 0 1048336 -212.33808 -212.33808 -0.00043277639 -0.0021056857 0.0019074729 -0.0011001164 -212.33808 0 Loop time of 23.6009 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 = -212.335818148 -212.33808235 -212.33808235 Force two-norm initial, final = 0.557459 1.25844e-05 Force max component initial, final = 0.508761 6.59661e-06 Final line search alpha, max atom move = 1 6.59661e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.064 | 21.064 | 21.064 | 0.0 | 89.25 Neigh | 1.0606 | 1.0606 | 1.0606 | 0.0 | 4.49 Comm | 0.42402 | 0.42402 | 0.42402 | 0.0 | 1.80 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.09 Other | | 1.03 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 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 = 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 : 1048336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048336 -212.25701 -212.25701 36.328865 -27.658489 -54.285394 190.93048 -212.25701 0 1048400 -212.25997 -212.25997 1.881921 2.2784028 1.0488477 2.3185126 -212.25997 0 1048500 -212.26002 -212.26002 0.070382947 0.11484782 -1.2470925 1.3433935 -212.26002 0 1048600 -212.26002 -212.26002 0.092565735 0.20296371 0.080736353 -0.006002862 -212.26002 0 1048700 -212.26003 -212.26003 -0.0089682773 -0.0019823496 0.010841766 -0.035764249 -212.26003 0 1048800 -212.26003 -212.26003 -0.029904344 -0.033280982 -0.017169371 -0.039262678 -212.26003 0 1048900 -212.26003 -212.26003 -0.025585163 -0.026859877 -0.017363915 -0.032531698 -212.26003 0 1049000 -212.26003 -212.26003 -0.009794304 -0.0057134174 -0.010821831 -0.012847663 -212.26003 0 1049100 -212.26003 -212.26003 -0.00086268865 -0.002716699 -0.0035463994 0.0036750324 -212.26003 0 1049200 -212.26003 -212.26003 -6.0535579e-08 4.2762795e-06 -7.6712358e-06 3.2133495e-06 -212.26003 0 1049300 -212.26003 -212.26003 9.7751978e-08 -7.1345459e-07 3.4525826e-07 6.6145227e-07 -212.26003 0 1049400 -212.26003 -212.26003 -7.3456177e-10 1.3103749e-10 4.8728458e-10 -2.8220074e-09 -212.26003 0 1049500 -212.26003 -212.26003 1.9444875e-09 6.7687313e-10 2.135852e-09 3.0207372e-09 -212.26003 0 1049526 -212.26003 -212.26003 1.0904951e-09 4.8169676e-10 3.1550843e-09 -3.6529594e-10 -212.26003 0 Loop time of 36.9145 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.257010356 -212.260025239 -212.260025239 Force two-norm initial, final = 0.64077 1.15852e-11 Force max component initial, final = 0.598103 9.88711e-12 Final line search alpha, max atom move = 1 9.88711e-12 Iterations, force evaluations = 1190 2379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.397 | 34.397 | 34.397 | 0.0 | 93.18 Neigh | 0.45838 | 0.45838 | 0.45838 | 0.0 | 1.24 Comm | 0.45626 | 0.45626 | 0.45626 | 0.0 | 1.24 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.00 Modify | 0.0028172 | 0.0028172 | 0.0028172 | 0.0 | 0.01 Other | | 1.599 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1049526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049526 -212.17228 -212.17228 39.463442 -48.518621 -45.973337 212.88229 -212.17228 0 1049600 -212.17569 -212.17569 -1.6023509 -0.0026148804 -9.2069522 4.4025144 -212.17569 0 1049700 -212.17579 -212.17579 -0.35595055 -0.54769336 -0.032768453 -0.48738984 -212.17579 0 1049800 -212.1758 -212.1758 -0.14245356 0.045770144 -0.35334127 -0.11978954 -212.1758 0 1049900 -212.1758 -212.1758 0.063792055 0.14049573 -0.0029881516 0.05386859 -212.1758 0 1050000 -212.1758 -212.1758 0.0032362982 0.011987365 0.0081269782 -0.010405449 -212.1758 0 1050100 -212.1758 -212.1758 0.0014885491 0.001218677 -0.00041288959 0.00365986 -212.1758 0 1050200 -212.1758 -212.1758 -0.0001045799 -0.00079056304 6.1792337e-05 0.00041503102 -212.1758 0 1050300 -212.1758 -212.1758 5.9946913e-09 6.0691589e-07 7.2687719e-07 -1.315809e-06 -212.1758 0 1050400 -212.1758 -212.1758 -3.8481984e-09 -5.70652e-09 -4.5385096e-09 -1.2995657e-09 -212.1758 0 1050462 -212.1758 -212.1758 -3.6685267e-09 -3.2616847e-09 -3.5105486e-09 -4.2333467e-09 -212.1758 0 Loop time of 29.5013 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 = -212.172278051 -212.175797615 -212.175797615 Force two-norm initial, final = 0.712931 2.14721e-11 Force max component initial, final = 0.66703 1.32607e-11 Final line search alpha, max atom move = 1 1.32607e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.184 | 26.184 | 26.184 | 0.0 | 88.76 Neigh | 1.5131 | 1.5131 | 1.5131 | 0.0 | 5.13 Comm | 0.57393 | 0.57393 | 0.57393 | 0.0 | 1.95 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0020292 | 0.0020292 | 0.0020292 | 0.0 | 0.01 Other | | 1.228 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 123 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 : 1050462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050462 -212.08579 -212.08579 39.669268 -60.951091 -37.469658 217.42855 -212.08579 0 1050500 -212.08918 -212.08918 13.794157 6.8668244 25.082031 9.4336153 -212.08918 0 1050600 -212.08945 -212.08945 -0.80211683 -2.6031666 2.8340193 -2.6372032 -212.08945 0 1050700 -212.08945 -212.08945 0.13041413 0.29347941 -0.078752987 0.17651596 -212.08945 0 1050800 -212.08945 -212.08945 0.12442255 -0.027893241 0.24718766 0.15397322 -212.08945 0 1050900 -212.08945 -212.08945 -0.0043964452 -0.0097494284 -0.00094709479 -0.0024928125 -212.08945 0 1050906 -212.08945 -212.08945 -0.0050895714 -0.0048300888 -0.010311834 -0.0001267911 -212.08945 0 Loop time of 14.2081 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.085787347 -212.089453307 -212.089453307 Force two-norm initial, final = 0.731647 3.93021e-05 Force max component initial, final = 0.681456 3.23284e-05 Final line search alpha, max atom move = 1 3.23284e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 88.87 Neigh | 0.69801 | 0.69801 | 0.69801 | 0.0 | 4.91 Comm | 0.34071 | 0.34071 | 0.34071 | 0.0 | 2.40 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.01 Other | | 0.5414 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 81 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 : 1050906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050906 -212.00128 -212.00128 37.341872 -70.643039 -29.94177 212.61042 -212.00128 0 1051000 -212.00473 -212.00473 1.8245142 2.4101679 1.0142917 2.049083 -212.00473 0 1051100 -212.00476 -212.00476 -1.079428 1.0610778 -1.0311588 -3.268203 -212.00476 0 1051200 -212.00476 -212.00476 0.45113265 0.24801395 -0.074731435 1.1801154 -212.00476 0 1051300 -212.00476 -212.00476 0.47277763 0.62190237 0.35187649 0.44455404 -212.00476 0 1051400 -212.00476 -212.00476 -0.014271311 0.019308169 -0.0019978343 -0.060124267 -212.00476 0 1051500 -212.00476 -212.00476 0.014694445 -0.0025927845 -0.014037056 0.060713175 -212.00476 0 1051600 -212.00476 -212.00476 -0.038818076 -0.050860041 -0.04411794 -0.021476246 -212.00476 0 1051700 -212.00476 -212.00476 0.0028161867 0.0031668287 0.00047116702 0.0048105645 -212.00476 0 1051800 -212.00476 -212.00476 1.3811945e-05 3.7586985e-05 -1.0782842e-05 1.4631692e-05 -212.00476 0 1051900 -212.00476 -212.00476 8.9418686e-07 1.0377706e-05 -9.3552471e-06 1.6601013e-06 -212.00476 0 1051904 -212.00476 -212.00476 -7.2116248e-07 3.067733e-06 -5.2387566e-06 7.5361655e-09 -212.00476 0 Loop time of 31.2313 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.001275594 -212.004764967 -212.004764967 Force two-norm initial, final = 0.722528 2.06277e-08 Force max component initial, final = 0.666544 1.64279e-08 Final line search alpha, max atom move = 1 1.64279e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.646 | 28.646 | 28.646 | 0.0 | 91.72 Neigh | 0.69762 | 0.69762 | 0.69762 | 0.0 | 2.23 Comm | 0.47543 | 0.47543 | 0.47543 | 0.0 | 1.52 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.07 Other | | 1.389 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1051904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051904 -212.00833 -212.00833 0.74261073 0.27816563 7.4244084 -5.4747418 -212.00833 0 1052000 -212.00834 -212.00834 0.056819006 0.048061643 0.13212095 -0.0097255768 -212.00834 0 1052100 -212.00834 -212.00834 0.0089828911 -0.020864722 0.023911973 0.023901422 -212.00834 0 1052159 -212.00834 -212.00834 -0.00040483848 -0.00058231667 0.0003785436 -0.0010107424 -212.00834 0 Loop time of 7.79316 on 1 procs for 255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.008332898 -212.008337566 -212.008337566 Force two-norm initial, final = 0.0294599 5.54777e-06 Force max component initial, final = 0.0232824 3.16967e-06 Final line search alpha, max atom move = 1 3.16967e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1784 | 7.1784 | 7.1784 | 0.0 | 92.11 Neigh | 0.083263 | 0.083263 | 0.083263 | 0.0 | 1.07 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 1.52 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.01 Other | | 0.4127 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052159 -211.92592 -211.92592 34.374759 -75.049269 -21.681818 199.85537 -211.92592 0 1052200 -211.92876 -211.92876 -23.233943 -45.343798 -23.919215 -0.43881669 -211.92876 0 1052300 -211.92894 -211.92894 3.0973889 0.1721479 4.6339659 4.486053 -211.92894 0 1052400 -211.92896 -211.92896 -0.30406316 -0.47003666 0.042335105 -0.48448791 -211.92896 0 1052500 -211.92896 -211.92896 0.39794292 -0.07077838 0.52637531 0.73823185 -211.92896 0 1052600 -211.92896 -211.92896 -0.10646752 -0.16252898 -0.11088297 -0.045990618 -211.92896 0 1052700 -211.92896 -211.92896 -0.00517347 0.093613067 -0.084935626 -0.024197852 -211.92896 0 1052800 -211.92896 -211.92896 -0.011960482 -0.052734319 0.042248564 -0.025395691 -211.92896 0 1052857 -211.92896 -211.92896 0.0014183742 0.0064277455 -0.0070224478 0.004849825 -211.92896 0 Loop time of 22.657 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 = -211.92592489 -211.928958242 -211.928958242 Force two-norm initial, final = 0.685831 4.57467e-05 Force max component initial, final = 0.626734 2.20268e-05 Final line search alpha, max atom move = 1 2.20268e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.897 | 19.897 | 19.897 | 0.0 | 87.82 Neigh | 1.2506 | 1.2506 | 1.2506 | 0.0 | 5.52 Comm | 0.53289 | 0.53289 | 0.53289 | 0.0 | 2.35 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.034168 | 0.034168 | 0.034168 | 0.0 | 0.15 Other | | 0.9419 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 177 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 : 1052857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052857 -211.85459 -211.85459 29.538479 -74.001115 -17.018429 179.63498 -211.85459 0 1052900 -211.85692 -211.85692 0.064426638 -1.2351611 -2.3671697 3.7956107 -211.85692 0 1053000 -211.85704 -211.85704 0.69408749 0.88347681 0.32359006 0.8751956 -211.85704 0 1053100 -211.85704 -211.85704 0.29811084 0.27764336 0.55901444 0.057674735 -211.85704 0 1053200 -211.85704 -211.85704 0.53576767 0.08280498 0.38826487 1.1362331 -211.85704 0 1053300 -211.85704 -211.85704 -0.12154969 -0.15405 -0.12717137 -0.0834277 -211.85704 0 1053400 -211.85704 -211.85704 -0.0923744 -0.026402045 -0.21575232 -0.034968832 -211.85704 0 1053500 -211.85704 -211.85704 -0.02632131 -0.012596863 -0.027919268 -0.038447799 -211.85704 0 1053600 -211.85704 -211.85704 -0.00030408709 -0.00036953262 1.1104813e-05 -0.00055383346 -211.85704 0 1053700 -211.85704 -211.85704 -2.4437992e-05 4.5175801e-05 9.4877957e-05 -0.00021336773 -211.85704 0 1053785 -211.85704 -211.85704 5.1731462e-09 1.2322135e-08 7.2342475e-09 -4.0369437e-09 -211.85704 0 Loop time of 28.7748 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.85458541 -211.857044547 -211.857044547 Force two-norm initial, final = 0.623388 2.10666e-10 Force max component initial, final = 0.563479 3.86708e-11 Final line search alpha, max atom move = 0.5 1.93354e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.253 | 26.253 | 26.253 | 0.0 | 91.24 Neigh | 0.66879 | 0.66879 | 0.66879 | 0.0 | 2.32 Comm | 0.38496 | 0.38496 | 0.38496 | 0.0 | 1.34 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.01 Other | | 1.466 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1053785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053785 -211.79274 -211.79274 28.374308 -62.125893 -12.313842 159.56266 -211.79274 0 1053800 -211.79435 -211.79435 -3.7916688 -4.087798 -3.9197725 -3.3674358 -211.79435 0 1053900 -211.7946 -211.7946 -0.33099721 -0.84818065 -0.43372802 0.28891704 -211.7946 0 1054000 -211.7946 -211.7946 -1.1541631 -2.1339185 -0.65454705 -0.67402365 -211.7946 0 1054100 -211.79461 -211.79461 -0.22407708 0.0056736962 -0.42640757 -0.25149735 -211.79461 0 1054200 -211.79461 -211.79461 -0.0079494998 0.019279336 -0.035933444 -0.0071943907 -211.79461 0 1054300 -211.79461 -211.79461 -0.048234672 -0.093404674 -0.0287443 -0.022555042 -211.79461 0 1054400 -211.79461 -211.79461 -0.0010201407 0.0034479418 -0.001338921 -0.0051694429 -211.79461 0 1054500 -211.79461 -211.79461 -1.0470126e-05 -9.8294918e-06 -1.0304591e-05 -1.1276295e-05 -211.79461 0 1054600 -211.79461 -211.79461 2.3063225e-08 1.7440118e-07 1.6381385e-07 -2.6902535e-07 -211.79461 0 1054700 -211.79461 -211.79461 -3.6888213e-09 -4.7345726e-09 -1.8335593e-09 -4.4983319e-09 -211.79461 0 1054780 -211.79461 -211.79461 3.7498386e-10 9.5975376e-10 6.5198004e-10 -4.8678223e-10 -211.79461 0 Loop time of 30.854 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 = -211.792739779 -211.794608377 -211.794608377 Force two-norm initial, final = 0.548654 4.10598e-12 Force max component initial, final = 0.500637 3.01257e-12 Final line search alpha, max atom move = 1 3.01257e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.395 | 28.395 | 28.395 | 0.0 | 92.03 Neigh | 0.36475 | 0.36475 | 0.36475 | 0.0 | 1.18 Comm | 0.49617 | 0.49617 | 0.49617 | 0.0 | 1.61 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.022553 | 0.022553 | 0.022553 | 0.0 | 0.07 Other | | 1.575 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1054780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054780 -211.7419 -211.7419 21.745366 -54.246211 -9.4117567 128.89407 -211.7419 0 1054800 -211.743 -211.743 -3.6617879 13.183136 0.72367502 -24.892174 -211.743 0 1054900 -211.74314 -211.74314 0.29203444 0.55312014 0.51267438 -0.1896912 -211.74314 0 1055000 -211.74315 -211.74315 -0.045468371 0.22221255 -0.1688788 -0.18973887 -211.74315 0 1055100 -211.74315 -211.74315 -0.11258116 -0.029120573 -0.51466799 0.20604507 -211.74315 0 1055200 -211.74315 -211.74315 -0.015529842 0.078363561 -0.067377546 -0.057575541 -211.74315 0 1055300 -211.74315 -211.74315 -0.037289397 -0.064203761 0.076493369 -0.1241578 -211.74315 0 1055400 -211.74315 -211.74315 -0.013881967 -0.005742407 -0.035510637 -0.00039285775 -211.74315 0 1055500 -211.74315 -211.74315 3.6750923e-05 0.00016141589 0.00014833493 -0.00019949805 -211.74315 0 1055600 -211.74315 -211.74315 -3.8353965e-06 -2.9756291e-06 -4.4578562e-06 -4.0727042e-06 -211.74315 0 1055700 -211.74315 -211.74315 -6.0813499e-10 -3.4742851e-09 2.2596028e-09 -6.0972266e-10 -211.74315 0 1055800 -211.74315 -211.74315 7.2704681e-09 -2.8184012e-09 1.2000465e-10 2.4509801e-08 -211.74315 0 1055900 -211.74315 -211.74315 -1.4044113e-09 -3.7998551e-09 4.6776649e-10 -8.8114526e-10 -211.74315 0 1056000 -211.74315 -211.74315 -5.4350146e-10 -7.6602196e-10 -7.9500791e-10 -6.9474505e-11 -211.74315 0 1056073 -211.74315 -211.74315 7.8619402e-10 9.0346735e-10 7.035061e-10 7.516086e-10 -211.74315 0 Loop time of 40.0815 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.741902031 -211.743150204 -211.743150204 Force two-norm initial, final = 0.448156 4.48362e-12 Force max component initial, final = 0.404509 2.83633e-12 Final line search alpha, max atom move = 1 2.83633e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.068 | 37.068 | 37.068 | 0.0 | 92.48 Neigh | 0.55692 | 0.55692 | 0.55692 | 0.0 | 1.39 Comm | 0.63141 | 0.63141 | 0.63141 | 0.0 | 1.58 Output | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.00 Modify | 0.0034587 | 0.0034587 | 0.0034587 | 0.0 | 0.01 Other | | 1.821 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1056073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056073 -211.70298 -211.70298 20.423807 -39.894466 -4.4494411 105.61533 -211.70298 0 1056100 -211.70369 -211.70369 0.81064382 0.15181286 0.92671047 1.3534081 -211.70369 0 1056200 -211.70374 -211.70374 0.072874777 0.010020209 0.007085905 0.20151822 -211.70374 0 1056300 -211.70374 -211.70374 -0.03040065 -0.029193782 0.047623366 -0.10963153 -211.70374 0 1056400 -211.70374 -211.70374 0.020498237 0.026015094 0.027634048 0.0078455684 -211.70374 0 1056500 -211.70374 -211.70374 0.021997261 0.011989248 0.018723596 0.035278939 -211.70374 0 1056600 -211.70374 -211.70374 -0.0042612536 -0.0052162138 -0.0044686063 -0.0030989408 -211.70374 0 1056700 -211.70374 -211.70374 -0.0074202458 -0.0039294063 -0.0032277475 -0.015103584 -211.70374 0 1056800 -211.70374 -211.70374 0.00084261349 0.0089038187 0.0023600486 -0.0087360268 -211.70374 0 1056879 -211.70374 -211.70374 -0.0025851213 -0.0014009853 -0.0019730736 -0.0043813049 -211.70374 0 Loop time of 24.9866 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 = -211.702980644 -211.703743557 -211.703743557 Force two-norm initial, final = 0.360748 1.60564e-05 Force max component initial, final = 0.331514 1.37515e-05 Final line search alpha, max atom move = 1 1.37515e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.219 | 23.219 | 23.219 | 0.0 | 92.93 Neigh | 0.21387 | 0.21387 | 0.21387 | 0.0 | 0.86 Comm | 0.51269 | 0.51269 | 0.51269 | 0.0 | 2.05 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 0.01 Other | | 1.039 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1056879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056879 -211.67684 -211.67684 12.797679 -30.532035 -1.5318146 70.456886 -211.67684 0 1056900 -211.67714 -211.67714 8.1195265 6.5415613 18.185418 -0.36839934 -211.67714 0 1057000 -211.67718 -211.67718 0.020463701 0.23558253 0.088679872 -0.2628713 -211.67718 0 1057100 -211.67718 -211.67718 -0.055717433 0.20038216 -0.077254773 -0.29027969 -211.67718 0 1057200 -211.67718 -211.67718 -0.11016906 -0.070053789 0.16791321 -0.42836662 -211.67718 0 1057300 -211.67718 -211.67718 -0.0037298819 -0.004895394 -0.0034879852 -0.0028062665 -211.67718 0 1057400 -211.67718 -211.67718 -0.00071826949 0.00056726362 -0.0004380889 -0.0022839832 -211.67718 0 1057500 -211.67718 -211.67718 -2.1001651e-06 1.5321326e-05 3.7567112e-05 -5.9188933e-05 -211.67718 0 1057600 -211.67718 -211.67718 -5.1677401e-07 6.8279773e-07 -1.7111628e-06 -5.2195695e-07 -211.67718 0 1057665 -211.67718 -211.67718 -7.3176635e-08 -7.183259e-07 5.2151473e-07 -2.2718727e-08 -211.67718 0 Loop time of 24.3503 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 = -211.676835892 -211.677184805 -211.677184805 Force two-norm initial, final = 0.245202 2.80372e-09 Force max component initial, final = 0.221194 2.25557e-09 Final line search alpha, max atom move = 1 2.25557e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.701 | 22.701 | 22.701 | 0.0 | 93.23 Neigh | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.74 Comm | 0.38518 | 0.38518 | 0.38518 | 0.0 | 1.58 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0021555 | 0.0021555 | 0.0021555 | 0.0 | 0.01 Other | | 1.082 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1057665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057665 -211.66375 -211.66375 6.6015856 -16.415343 -1.0622054 37.282305 -211.66375 0 1057700 -211.66383 -211.66383 2.1666218 0.34465119 1.7815205 4.3736938 -211.66383 0 1057800 -211.66384 -211.66384 -0.19128192 -0.42078821 -0.038043392 -0.11501417 -211.66384 0 1057900 -211.66385 -211.66385 -0.41450031 -0.4354733 -0.20322445 -0.60480318 -211.66385 0 1058000 -211.66385 -211.66385 -0.0076279245 -0.012601594 -0.006185973 -0.0040962065 -211.66385 0 1058100 -211.66385 -211.66385 -0.00035031145 -0.0038285324 0.00012519555 0.0026524025 -211.66385 0 1058200 -211.66385 -211.66385 -5.0781617e-05 -0.00010556699 -0.00011673057 6.9952708e-05 -211.66385 0 1058300 -211.66385 -211.66385 -6.6020407e-06 -7.6683072e-06 -8.1838035e-06 -3.9540113e-06 -211.66385 0 1058400 -211.66385 -211.66385 -8.50332e-10 -2.7814286e-09 -4.7412923e-09 4.9717249e-09 -211.66385 0 1058500 -211.66385 -211.66385 7.4378851e-10 1.095988e-09 4.8668067e-10 6.4869685e-10 -211.66385 0 1058505 -211.66385 -211.66385 -2.2283089e-09 -1.1820279e-09 -4.3327867e-09 -1.1701122e-09 -211.66385 0 Loop time of 25.9632 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.663749506 -211.663845391 -211.663845391 Force two-norm initial, final = 0.129995 1.52375e-11 Force max component initial, final = 0.117058 1.36044e-11 Final line search alpha, max atom move = 1 1.36044e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.115 | 24.115 | 24.115 | 0.0 | 92.88 Neigh | 0.2844 | 0.2844 | 0.2844 | 0.0 | 1.10 Comm | 0.27933 | 0.27933 | 0.27933 | 0.0 | 1.08 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.09 Other | | 1.262 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1058505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058505 -211.6639 -211.6639 -0.024037999 -0.62597556 0.70700477 -0.15314322 -211.6639 0 1058600 -211.66391 -211.66391 -0.034918499 -0.069175151 -0.071421739 0.035841392 -211.66391 0 1058700 -211.66391 -211.66391 -0.045004227 -0.019162591 0.001948886 -0.11779898 -211.66391 0 1058800 -211.66391 -211.66391 0.056526517 0.048379895 0.08670631 0.034493345 -211.66391 0 1058900 -211.66391 -211.66391 0.00015403564 -0.0018502717 -0.00013323967 0.0024456183 -211.66391 0 1059000 -211.66391 -211.66391 -1.2575581e-06 -1.5739124e-05 5.0400574e-05 -3.8434124e-05 -211.66391 0 1059100 -211.66391 -211.66391 9.6518641e-11 -3.6429367e-08 -2.0911087e-08 5.763001e-08 -211.66391 0 1059200 -211.66391 -211.66391 6.0965859e-10 4.2421609e-09 -7.6467595e-10 -1.6485092e-09 -211.66391 0 1059300 -211.66391 -211.66391 -1.185761e-09 -2.4648843e-09 6.4682674e-10 -1.7392255e-09 -211.66391 0 1059400 -211.66391 -211.66391 -2.4197666e-11 2.6664718e-10 1.0113075e-10 -4.4037092e-10 -211.66391 0 1059433 -211.66391 -211.66391 5.6042424e-10 8.927665e-11 2.9205175e-10 1.2999443e-09 -211.66391 0 Loop time of 28.3267 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 = -211.663901247 -211.663910258 -211.663910258 Force two-norm initial, final = 0.00713794 4.65285e-12 Force max component initial, final = 0.00231961 4.08174e-12 Final line search alpha, max atom move = 1 4.08174e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.397 | 26.397 | 26.397 | 0.0 | 93.19 Neigh | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.38 Comm | 0.56367 | 0.56367 | 0.56367 | 0.0 | 1.99 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0025744 | 0.0025744 | 0.0025744 | 0.0 | 0.01 Other | | 1.257 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059433 -211.67731 -211.67731 -6.6143003 13.1598 3.6158404 -36.618541 -211.67731 0 1059500 -211.6774 -211.6774 -0.42035133 -0.57874485 -0.19301161 -0.48929755 -211.6774 0 1059600 -211.67741 -211.67741 -0.050311104 -0.48280571 -0.24459868 0.57647108 -211.67741 0 1059700 -211.67741 -211.67741 0.16754107 0.36980943 0.14647873 -0.013664956 -211.67741 0 1059800 -211.67741 -211.67741 0.0078046139 -0.43787306 -0.1303835 0.5916704 -211.67741 0 1059900 -211.67741 -211.67741 -0.006464723 -0.0026191468 -0.0092368402 -0.007538182 -211.67741 0 1059966 -211.67741 -211.67741 -1.7991754e-05 -0.0027682647 0.0016291734 0.0010851161 -211.67741 0 Loop time of 16.552 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.677313498 -211.677408701 -211.677408701 Force two-norm initial, final = 0.124809 1.07444e-05 Force max component initial, final = 0.11498 8.6914e-06 Final line search alpha, max atom move = 1 8.6914e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 92.24 Neigh | 0.27306 | 0.27306 | 0.27306 | 0.0 | 1.65 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 0.87 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.13 Other | | 0.8445 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1059966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059966 -211.70372 -211.70372 -11.773543 28.289737 5.5944634 -69.204829 -211.70372 0 1060000 -211.70403 -211.70403 -3.6848998 1.8312782 -1.8828061 -11.003171 -211.70403 0 1060100 -211.70406 -211.70406 -0.076017353 0.08693997 -0.58553437 0.27054234 -211.70406 0 1060200 -211.70406 -211.70406 0.22860685 0.31480798 0.26174218 0.1092704 -211.70406 0 1060300 -211.70406 -211.70406 -0.020873804 -0.035418916 -0.024238486 -0.0029640102 -211.70406 0 1060400 -211.70406 -211.70406 5.4149563e-05 0.00039965928 -0.00039113183 0.00015392124 -211.70406 0 1060500 -211.70406 -211.70406 0.00019010108 0.0004597722 -1.6087942e-05 0.00012661898 -211.70406 0 1060600 -211.70406 -211.70406 -6.8468572e-06 4.3294753e-05 -0.00016160327 9.7767942e-05 -211.70406 0 1060700 -211.70406 -211.70406 2.6604607e-07 4.6478025e-07 4.7816753e-07 -1.4480958e-07 -211.70406 0 1060797 -211.70406 -211.70406 2.7888502e-09 1.7454322e-09 3.5406995e-09 3.080419e-09 -211.70406 0 Loop time of 25.8126 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 = -211.703717755 -211.704056784 -211.704056784 Force two-norm initial, final = 0.239394 3.0894e-11 Force max component initial, final = 0.217287 1.11161e-11 Final line search alpha, max atom move = 1 1.11161e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.761 | 23.761 | 23.761 | 0.0 | 92.05 Neigh | 0.39431 | 0.39431 | 0.39431 | 0.0 | 1.53 Comm | 0.48761 | 0.48761 | 0.48761 | 0.0 | 1.89 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.09 Other | | 1.146 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1060797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060797 -211.74274 -211.74274 -16.290332 41.398424 7.2772115 -97.546633 -211.74274 0 1060800 -211.74286 -211.74286 -0.51939702 -55.74654 58.396879 -4.2085292 -211.74286 0 1060900 -211.74344 -211.74344 -1.9336878 -1.3108889 -1.0370953 -3.4530792 -211.74344 0 1061000 -211.74345 -211.74345 -0.8005248 -0.52009041 -0.35614279 -1.5253412 -211.74345 0 1061100 -211.74346 -211.74346 -0.21097732 -0.66231007 -0.20721664 0.23659477 -211.74346 0 1061200 -211.74346 -211.74346 0.12992348 0.081984136 0.42375765 -0.11597135 -211.74346 0 1061300 -211.74346 -211.74346 -0.14869114 -0.061028214 -0.3749857 -0.010059498 -211.74346 0 1061400 -211.74346 -211.74346 -0.085058693 -0.11906574 -0.023825463 -0.11228488 -211.74346 0 1061500 -211.74346 -211.74346 -0.04969926 -0.0081688601 -0.22569875 0.084769835 -211.74346 0 1061600 -211.74346 -211.74346 -0.0011008463 -0.00033644142 5.6924814e-05 -0.0030230222 -211.74346 0 1061700 -211.74346 -211.74346 -2.3687482e-07 1.3348986e-05 3.884025e-06 -1.7943635e-05 -211.74346 0 1061800 -211.74346 -211.74346 -5.2484594e-08 1.9027372e-06 1.1868974e-06 -3.2470884e-06 -211.74346 0 1061900 -211.74346 -211.74346 3.276321e-09 -3.8977949e-08 -7.4298642e-09 5.6236776e-08 -211.74346 0 1062000 -211.74346 -211.74346 -3.5754641e-09 -9.0315461e-09 -4.1786584e-09 2.4838123e-09 -211.74346 0 1062100 -211.74346 -211.74346 -4.6705146e-10 -6.3027844e-10 -1.3512478e-09 5.8037182e-10 -211.74346 0 1062200 -211.74346 -211.74346 -8.430625e-10 -1.5784441e-09 -8.4654661e-10 -1.0419676e-10 -211.74346 0 1062265 -211.74346 -211.74346 3.2594434e-10 6.0768051e-11 5.0515467e-11 8.6654949e-10 -211.74346 0 Loop time of 45.4472 on 1 procs for 1468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.74273635 -211.743460229 -211.743460229 Force two-norm initial, final = 0.339412 2.95969e-12 Force max component initial, final = 0.306242 2.7207e-12 Final line search alpha, max atom move = 1 2.7207e-12 Iterations, force evaluations = 1468 2936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.161 | 42.161 | 42.161 | 0.0 | 92.77 Neigh | 0.60222 | 0.60222 | 0.60222 | 0.0 | 1.33 Comm | 0.69981 | 0.69981 | 0.69981 | 0.0 | 1.54 Output | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.00 Modify | 0.0039971 | 0.0039971 | 0.0039971 | 0.0 | 0.01 Other | | 1.979 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1062265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062265 -211.79362 -211.79362 -21.071483 51.329602 10.214828 -124.75888 -211.79362 0 1062300 -211.79471 -211.79471 3.9068057 5.3038595 7.0180864 -0.60152889 -211.79471 0 1062400 -211.79482 -211.79482 -3.1346916 -5.3158104 -0.72939751 -3.3588668 -211.79482 0 1062500 -211.79484 -211.79484 -0.85363888 -1.3116713 -0.62972834 -0.61951705 -211.79484 0 1062600 -211.79484 -211.79484 -0.0030414016 0.27344665 -0.58576738 0.30319652 -211.79484 0 1062700 -211.79484 -211.79484 0.023508324 0.094511913 -0.099249307 0.075262367 -211.79484 0 1062800 -211.79484 -211.79484 0.005287375 0.004807625 -0.062571925 0.073626425 -211.79484 0 1062900 -211.79484 -211.79484 0.022630624 0.0096697834 0.048943275 0.0092788145 -211.79484 0 1063000 -211.79484 -211.79484 0.00057585273 -0.0018262691 0.0015879071 0.0019659202 -211.79484 0 1063100 -211.79484 -211.79484 4.0582402e-06 6.1021911e-05 0.00019265188 -0.00024149908 -211.79484 0 1063200 -211.79484 -211.79484 1.4874432e-07 1.3552047e-06 1.0063473e-06 -1.915319e-06 -211.79484 0 1063300 -211.79484 -211.79484 -1.6487146e-09 -8.0102081e-09 1.0556404e-08 -7.4923399e-09 -211.79484 0 1063335 -211.79484 -211.79484 -5.1796305e-08 1.7728582e-08 -1.0529969e-07 -6.7817807e-08 -211.79484 0 Loop time of 33.9633 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 = -211.793620407 -211.794840064 -211.794840064 Force two-norm initial, final = 0.432476 4.00111e-10 Force max component initial, final = 0.391614 3.30489e-10 Final line search alpha, max atom move = 1 3.30489e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.558 | 30.558 | 30.558 | 0.0 | 89.97 Neigh | 1.5556 | 1.5556 | 1.5556 | 0.0 | 4.58 Comm | 0.58227 | 0.58227 | 0.58227 | 0.0 | 1.71 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0028894 | 0.0028894 | 0.0028894 | 0.0 | 0.01 Other | | 1.264 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063335 -211.85538 -211.85538 -28.412735 56.967682 11.047743 -153.25363 -211.85538 0 1063400 -211.85714 -211.85714 1.5730236 -0.39575766 0.50609033 4.6087383 -211.85714 0 1063500 -211.8572 -211.8572 -0.1403752 -0.048713499 -0.24124413 -0.13116798 -211.8572 0 1063600 -211.8572 -211.8572 -0.14054357 0.14718398 -0.069085186 -0.4997295 -211.8572 0 1063700 -211.8572 -211.8572 -0.0046105692 -0.0058741529 -0.0044672294 -0.0034903252 -211.8572 0 1063800 -211.8572 -211.8572 0.0001540894 0.00055877719 -0.00034000582 0.00024349683 -211.8572 0 1063829 -211.8572 -211.8572 2.4649341e-05 2.2324601e-05 2.4177343e-05 2.7446079e-05 -211.8572 0 Loop time of 15.6803 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.855380087 -211.857198406 -211.857198406 Force two-norm initial, final = 0.523693 1.97058e-07 Force max component initial, final = 0.480967 8.61469e-08 Final line search alpha, max atom move = 1 8.61469e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.178 | 14.178 | 14.178 | 0.0 | 90.42 Neigh | 0.56296 | 0.56296 | 0.56296 | 0.0 | 3.59 Comm | 0.16081 | 0.16081 | 0.16081 | 0.0 | 1.03 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.7768 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1063829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063829 -211.92668 -211.92668 -31.91021 65.370506 13.570156 -174.67129 -211.92668 0 1063900 -211.92897 -211.92897 0.80984475 10.896378 -5.8665625 -2.6002815 -211.92897 0 1064000 -211.92905 -211.92905 1.3464893 0.5304829 1.7835366 1.7254485 -211.92905 0 1064100 -211.92907 -211.92907 -0.082191986 0.32601968 -0.33924679 -0.23334885 -211.92907 0 1064200 -211.92907 -211.92907 0.046456991 0.073273079 0.02834117 0.037756725 -211.92907 0 1064300 -211.92907 -211.92907 0.0037090428 3.2443562e-05 0.0063777853 0.0047168996 -211.92907 0 1064400 -211.92907 -211.92907 0.036479139 0.035529133 0.048394801 0.025513483 -211.92907 0 1064500 -211.92907 -211.92907 0.0081076206 0.010411325 0.0088624609 0.0050490755 -211.92907 0 1064600 -211.92907 -211.92907 -0.0012348893 -0.0011267844 -0.0011893573 -0.0013885264 -211.92907 0 1064700 -211.92907 -211.92907 -1.5162484e-07 6.7414867e-07 1.7606872e-06 -2.8897104e-06 -211.92907 0 1064800 -211.92907 -211.92907 -4.6333068e-09 2.075111e-08 7.1353953e-08 -1.0600498e-07 -211.92907 0 1064897 -211.92907 -211.92907 9.9105781e-11 1.1885872e-10 2.3834414e-10 -5.9885516e-11 -211.92907 0 Loop time of 33.9889 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 = -211.92667587 -211.929069848 -211.929069848 Force two-norm initial, final = 0.597464 3.56374e-12 Force max component initial, final = 0.548051 1.00728e-12 Final line search alpha, max atom move = 1 1.00728e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.387 | 30.387 | 30.387 | 0.0 | 89.40 Neigh | 1.6385 | 1.6385 | 1.6385 | 0.0 | 4.82 Comm | 0.67591 | 0.67591 | 0.67591 | 0.0 | 1.99 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.043316 | 0.043316 | 0.043316 | 0.0 | 0.13 Other | | 1.244 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 168 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 : 1064897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064897 -212.00546 -212.00546 -33.97347 67.878243 21.145558 -190.94421 -212.00546 0 1064900 -212.00604 -212.00604 -11.782398 -154.69922 116.50359 2.848431 -212.00604 0 1065000 -212.00835 -212.00835 0.62733758 0.87478208 -1.2247345 2.2319652 -212.00835 0 1065100 -212.00836 -212.00836 0.29932164 0.5778229 0.70604325 -0.38590122 -212.00836 0 1065200 -212.00836 -212.00836 0.17221972 0.54022266 0.22334914 -0.24691265 -212.00836 0 1065300 -212.00836 -212.00836 -0.11104885 -0.031294893 -0.16671582 -0.13513584 -212.00836 0 1065400 -212.00836 -212.00836 -0.010936382 -0.011980997 -0.030159865 0.0093317145 -212.00836 0 1065500 -212.00836 -212.00836 -0.00058456387 -0.0028363088 -0.0018539495 0.0029365666 -212.00836 0 1065600 -212.00836 -212.00836 0.00022385179 0.00045987131 0.00039269471 -0.00018101064 -212.00836 0 1065700 -212.00836 -212.00836 -4.2824196e-07 -5.3324739e-06 -6.2074014e-06 1.0255149e-05 -212.00836 0 1065720 -212.00836 -212.00836 -6.7106004e-09 -1.4525302e-09 -9.1891696e-09 -9.4901014e-09 -212.00836 0 Loop time of 25.6552 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.005458336 -212.008363933 -212.008363933 Force two-norm initial, final = 0.650951 9.81788e-10 Force max component initial, final = 0.598951 2.63552e-10 Final line search alpha, max atom move = 0.5 1.31776e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.299 | 23.299 | 23.299 | 0.0 | 90.82 Neigh | 0.73293 | 0.73293 | 0.73293 | 0.0 | 2.86 Comm | 0.41437 | 0.41437 | 0.41437 | 0.0 | 1.62 Output | 0.037124 | 0.037124 | 0.037124 | 0.0 | 0.14 Modify | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 0.01 Other | | 1.17 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1065720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065720 -212.08919 -212.08919 -34.071025 66.417252 28.011189 -196.64152 -212.08919 0 1065800 -212.09229 -212.09229 -2.1981591 -3.3334904 2.7678563 -6.0288432 -212.09229 0 1065900 -212.09242 -212.09242 -0.28073922 -0.82967778 0.21854743 -0.23108732 -212.09242 0 1066000 -212.09244 -212.09244 -0.58306592 0.0054580504 -1.0988631 -0.65579271 -212.09244 0 1066100 -212.09244 -212.09244 -0.024558864 0.11564874 -0.1642178 -0.025107535 -212.09244 0 1066200 -212.09244 -212.09244 -0.0017397438 -0.0039902254 0.0033769926 -0.0046059987 -212.09244 0 1066300 -212.09244 -212.09244 0.0027186057 0.006749548 0.0018105382 -0.00040426912 -212.09244 0 1066400 -212.09244 -212.09244 -0.00046247508 -0.0033422046 0.00030368236 0.001651097 -212.09244 0 1066500 -212.09244 -212.09244 -0.00016496172 -0.00047015359 6.5221811e-05 -8.9953397e-05 -212.09244 0 1066532 -212.09244 -212.09244 3.8494223e-08 2.1711509e-06 5.3520956e-08 -2.1091892e-06 -212.09244 0 Loop time of 26.1375 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.089189854 -212.092444872 -212.092444872 Force two-norm initial, final = 0.669505 1.32365e-08 Force max component initial, final = 0.616651 6.80484e-09 Final line search alpha, max atom move = 0.5 3.40242e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.473 | 22.473 | 22.473 | 0.0 | 85.98 Neigh | 1.7949 | 1.7949 | 1.7949 | 0.0 | 6.87 Comm | 0.52824 | 0.52824 | 0.52824 | 0.0 | 2.02 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.018057 | 0.018057 | 0.018057 | 0.0 | 0.07 Other | | 1.323 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 166 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 : 1066532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066532 -212.17467 -212.17467 -33.547795 59.800603 34.007027 -194.45102 -212.17467 0 1066600 -212.17796 -212.17796 -0.64703366 2.913618 -4.7248113 -0.12990767 -212.17796 0 1066700 -212.17803 -212.17803 -0.3962254 -1.7414401 -0.046944282 0.59970819 -212.17803 0 1066800 -212.17803 -212.17803 -0.10557795 -0.095603739 -0.53414412 0.313014 -212.17803 0 1066900 -212.17803 -212.17803 0.0058593016 -0.0018626681 0.046320938 -0.026880365 -212.17803 0 1067000 -212.17803 -212.17803 0.10546941 0.10816409 0.11236397 0.095880163 -212.17803 0 1067100 -212.17803 -212.17803 0.00741553 0.022868538 0.01789596 -0.018517908 -212.17803 0 1067200 -212.17803 -212.17803 0.0042585718 -0.0039508279 0.0023371744 0.014389369 -212.17803 0 1067300 -212.17803 -212.17803 0.0031861619 0.026529728 0.015599411 -0.032570653 -212.17803 0 1067400 -212.17803 -212.17803 0.00067238539 0.00068833967 0.0006359866 0.00069282989 -212.17803 0 1067500 -212.17803 -212.17803 2.2141198e-07 -4.5886918e-07 1.006763e-06 1.1634213e-07 -212.17803 0 1067599 -212.17803 -212.17803 2.4271628e-07 1.1457233e-07 1.7777773e-07 4.357988e-07 -212.17803 0 Loop time of 33.3449 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 = -212.174669701 -212.178032599 -212.178032599 Force two-norm initial, final = 0.659881 1.83812e-09 Force max component initial, final = 0.609612 1.3666e-09 Final line search alpha, max atom move = 1 1.3666e-09 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.093 | 30.093 | 30.093 | 0.0 | 90.25 Neigh | 1.0741 | 1.0741 | 1.0741 | 0.0 | 3.22 Comm | 0.51761 | 0.51761 | 0.51761 | 0.0 | 1.55 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.018666 | 0.018666 | 0.018666 | 0.0 | 0.06 Other | | 1.641 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1067599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067599 -212.25812 -212.25812 -32.644619 47.398466 41.437963 -186.77029 -212.25812 0 1067600 -212.25833 -212.25833 20.114591 24.055992 19.9177 16.37008 -212.25833 0 1067700 -212.26127 -212.26127 -7.5840813 -7.4684119 -15.942025 0.65819316 -212.26127 0 1067800 -212.26132 -212.26132 -0.03319932 -0.77955476 0.84797469 -0.16801789 -212.26132 0 1067900 -212.26132 -212.26132 0.25017357 0.43247391 0.3687169 -0.050670106 -212.26132 0 1068000 -212.26132 -212.26132 0.44044058 -0.14119051 0.76317589 0.69933637 -212.26132 0 1068100 -212.26132 -212.26132 0.043205107 0.075275296 -0.022449435 0.076789461 -212.26132 0 1068200 -212.26132 -212.26132 0.01952036 0.031150665 0.029802586 -0.0023921707 -212.26132 0 1068300 -212.26132 -212.26132 -0.0013848937 0.01107291 -0.0058287131 -0.0093988777 -212.26132 0 1068400 -212.26132 -212.26132 0.00052543314 -0.0024986328 0.001336378 0.0027385543 -212.26132 0 1068500 -212.26132 -212.26132 0.0049099448 0.0086132312 0.0052028755 0.00091372781 -212.26132 0 1068600 -212.26132 -212.26132 0.0045902608 0.0073055958 0.0030320679 0.0034331187 -212.26132 0 1068700 -212.26132 -212.26132 0.00021446303 -0.00014795027 0.0003043522 0.00048698716 -212.26132 0 1068800 -212.26132 -212.26132 2.0662095e-08 -3.3838028e-06 4.1850087e-06 -7.3921958e-07 -212.26132 0 1068900 -212.26132 -212.26132 -3.40481e-08 -3.0990356e-08 -4.2377493e-08 -2.8776451e-08 -212.26132 0 1068957 -212.26132 -212.26132 9.3051264e-10 4.8811188e-09 -2.4083647e-09 3.1878386e-10 -212.26132 0 Loop time of 41.9856 on 1 procs for 1358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.258124288 -212.261321885 -212.261321885 Force two-norm initial, final = 0.630755 2.79156e-11 Force max component initial, final = 0.585372 1.52909e-11 Final line search alpha, max atom move = 1 1.52909e-11 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.525 | 38.525 | 38.525 | 0.0 | 91.76 Neigh | 0.85568 | 0.85568 | 0.85568 | 0.0 | 2.04 Comm | 0.686 | 0.686 | 0.686 | 0.0 | 1.63 Output | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.05 Modify | 0.0029738 | 0.0029738 | 0.0029738 | 0.0 | 0.01 Other | | 1.895 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1068957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068957 -212.33542 -212.33542 -27.770528 31.198693 52.610714 -167.12099 -212.33542 0 1069000 -212.33791 -212.33791 -0.42959314 -3.6064127 2.4255148 -0.10788152 -212.33791 0 1069100 -212.33812 -212.33812 0.73678936 2.4217808 -0.63401876 0.42260606 -212.33812 0 1069200 -212.33813 -212.33813 -0.088794262 0.26441529 -0.12932369 -0.40147438 -212.33813 0 1069300 -212.33813 -212.33813 -0.16588876 0.037637092 -0.074813371 -0.46049 -212.33813 0 1069396 -212.33813 -212.33813 0.00073560177 -0.0065044682 0.0045373281 0.0041739454 -212.33813 0 Loop time of 14.6286 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.335417048 -212.338131677 -212.338131677 Force two-norm initial, final = 0.569791 4.84229e-05 Force max component initial, final = 0.52365 2.03732e-05 Final line search alpha, max atom move = 1 2.03732e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.489 | 12.489 | 12.489 | 0.0 | 85.38 Neigh | 1.1094 | 1.1094 | 1.1094 | 0.0 | 7.58 Comm | 0.24785 | 0.24785 | 0.24785 | 0.0 | 1.69 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.7807 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1069396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069396 -212.40226 -212.40226 -26.352185 8.1524596 61.375169 -148.58418 -212.40226 0 1069400 -212.4034 -212.4034 103.81366 136.71427 106.64479 68.08192 -212.4034 0 1069500 -212.40422 -212.40422 -0.73355844 -0.71054981 -7.3610776 5.8709521 -212.40422 0 1069600 -212.40431 -212.40431 -9.3805912 -13.734603 1.921297 -16.328468 -212.40431 0 1069700 -212.40433 -212.40433 0.70344802 1.3942093 0.92007817 -0.20394341 -212.40433 0 1069800 -212.40433 -212.40433 -0.028836068 -0.074813845 0.1364579 -0.14815226 -212.40433 0 1069900 -212.40433 -212.40433 -0.04768301 -0.10356568 -0.053515232 0.014031886 -212.40433 0 1070000 -212.40433 -212.40433 0.039190513 0.01563288 0.065960856 0.035977803 -212.40433 0 1070100 -212.40433 -212.40433 -0.080218882 -0.37210069 -0.040314722 0.17175876 -212.40433 0 1070200 -212.40433 -212.40433 0.0012436291 0.0015448462 0.0019433731 0.00024266804 -212.40433 0 1070250 -212.40433 -212.40433 -0.0013255285 -0.0012274325 -0.0013368446 -0.0014123082 -212.40433 0 Loop time of 28.5653 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 = -212.402263908 -212.404334159 -212.404334159 Force two-norm initial, final = 0.514308 7.2138e-06 Force max component initial, final = 0.465469 4.42548e-06 Final line search alpha, max atom move = 1 4.42548e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.735 | 24.735 | 24.735 | 0.0 | 86.59 Neigh | 2.1723 | 2.1723 | 2.1723 | 0.0 | 7.60 Comm | 0.4375 | 0.4375 | 0.4375 | 0.0 | 1.53 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0021229 | 0.0021229 | 0.0021229 | 0.0 | 0.01 Other | | 1.217 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 276 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070250 -212.45524 -212.45524 -16.711142 -12.225058 70.717252 -108.62562 -212.45524 0 1070300 -212.4564 -212.4564 -1.1559528 1.1493264 -15.128595 10.51141 -212.4564 0 1070400 -212.45649 -212.45649 0.03234108 0.61545906 -0.26900632 -0.2494295 -212.45649 0 1070500 -212.45649 -212.45649 -0.0044541214 -0.40432087 -0.052006708 0.44296521 -212.45649 0 1070600 -212.45649 -212.45649 -0.10274735 -0.041056571 -0.16214055 -0.10504492 -212.45649 0 1070700 -212.45649 -212.45649 -0.0040826137 -0.0039625133 -0.0027558686 -0.0055294591 -212.45649 0 1070800 -212.45649 -212.45649 -0.00013766342 0.0016334415 0.00028588301 -0.0023323148 -212.45649 0 1070900 -212.45649 -212.45649 5.9069373e-06 1.1025631e-05 8.4709032e-06 -1.7757224e-06 -212.45649 0 1071000 -212.45649 -212.45649 -1.0002212e-06 -1.3810852e-06 -1.4628701e-06 -1.5670832e-07 -212.45649 0 1071100 -212.45649 -212.45649 9.6611516e-09 4.2899817e-10 2.4567807e-08 3.9866499e-09 -212.45649 0 1071119 -212.45649 -212.45649 2.9598227e-08 4.8035783e-08 2.2209741e-08 1.8549158e-08 -212.45649 0 Loop time of 27.5359 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 = -212.4552423 -212.456492056 -212.456492056 Force two-norm initial, final = 0.415445 1.76809e-10 Force max component initial, final = 0.340228 1.50443e-10 Final line search alpha, max atom move = 1 1.50443e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.02 | 25.02 | 25.02 | 0.0 | 90.86 Neigh | 0.93508 | 0.93508 | 0.93508 | 0.0 | 3.40 Comm | 0.45186 | 0.45186 | 0.45186 | 0.0 | 1.64 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0024154 | 0.0024154 | 0.0024154 | 0.0 | 0.01 Other | | 1.126 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1071119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071119 -212.49171 -212.49171 -14.263156 -38.427051 75.963671 -80.326089 -212.49171 0 1071200 -212.49236 -212.49236 -0.40762258 -0.5111811 -0.41320764 -0.298479 -212.49236 0 1071300 -212.49237 -212.49237 -0.22876304 -0.071192984 -0.36943501 -0.24566112 -212.49237 0 1071400 -212.49237 -212.49237 -0.1654951 -0.22860203 0.013623409 -0.28150669 -212.49237 0 1071500 -212.49237 -212.49237 -0.0016162107 0.012343589 -0.012792849 -0.0043993723 -212.49237 0 1071600 -212.49237 -212.49237 -0.0017031533 -0.00060071624 -0.002218515 -0.0022902287 -212.49237 0 1071700 -212.49237 -212.49237 -0.0020862233 -0.0023814313 -0.003160526 -0.0007167126 -212.49237 0 1071800 -212.49237 -212.49237 1.7613253e-05 -2.78942e-05 -8.2475017e-05 0.00016320898 -212.49237 0 1071900 -212.49237 -212.49237 -1.2202328e-07 -1.5079826e-07 -1.899164e-07 -2.5355163e-08 -212.49237 0 1072000 -212.49237 -212.49237 2.2772991e-09 -4.9687408e-10 4.5526966e-09 2.7760748e-09 -212.49237 0 1072100 -212.49237 -212.49237 1.0905792e-09 1.6209616e-10 4.7097707e-10 2.6386645e-09 -212.49237 0 1072200 -212.49237 -212.49237 1.504524e-09 1.489973e-10 8.1312902e-10 3.5514457e-09 -212.49237 0 1072300 -212.49237 -212.49237 1.8375474e-09 2.6962714e-09 1.0924431e-09 1.7239278e-09 -212.49237 0 1072344 -212.49237 -212.49237 -3.6975749e-11 -9.4835604e-10 8.2492213e-11 7.5493658e-10 -212.49237 0 Loop time of 37.9963 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 = -212.491711163 -212.492372176 -212.492372176 Force two-norm initial, final = 0.370691 4.01381e-12 Force max component initial, final = 0.251563 2.97025e-12 Final line search alpha, max atom move = 1 2.97025e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.009 | 35.009 | 35.009 | 0.0 | 92.14 Neigh | 0.60743 | 0.60743 | 0.60743 | 0.0 | 1.60 Comm | 0.65052 | 0.65052 | 0.65052 | 0.0 | 1.71 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.00 Modify | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.01 Other | | 1.726 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1072344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072344 -212.51121 -212.51121 -2.2359967 -54.775869 84.499388 -36.431509 -212.51121 0 1072400 -212.51143 -212.51143 -0.40980024 -0.48463774 -0.4878601 -0.25690288 -212.51143 0 1072500 -212.51144 -212.51144 -0.27082552 -0.41207709 -0.12649762 -0.27390186 -212.51144 0 1072600 -212.51144 -212.51144 0.084808006 0.13347026 0.24424616 -0.1232924 -212.51144 0 1072700 -212.51144 -212.51144 0.001957786 0.1592703 -0.25028271 0.096885771 -212.51144 0 1072800 -212.51144 -212.51144 -0.0016674553 -0.0013858751 -0.00018456616 -0.0034319247 -212.51144 0 1072830 -212.51144 -212.51144 -0.00061159488 -0.00077341284 -0.00051607962 -0.00054529216 -212.51144 0 Loop time of 15 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.511212898 -212.511438892 -212.511438892 Force two-norm initial, final = 0.336615 3.89303e-06 Force max component initial, final = 0.26461 2.42253e-06 Final line search alpha, max atom move = 1 2.42253e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.926 | 13.926 | 13.926 | 0.0 | 92.84 Neigh | 0.19385 | 0.19385 | 0.19385 | 0.0 | 1.29 Comm | 0.24086 | 0.24086 | 0.24086 | 0.0 | 1.61 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.01 Other | | 0.6374 | | | 4.25 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 = 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 : 1072830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072830 -212.51485 -212.51485 -1.4938391 -79.056098 82.189895 -7.6153143 -212.51485 0 1072900 -212.51495 -212.51495 0.59464306 0.97989597 -0.31698549 1.1210187 -212.51495 0 1073000 -212.51495 -212.51495 -0.053632449 0.0599618 0.26753598 -0.48839512 -212.51495 0 1073100 -212.51495 -212.51495 -0.03061614 -0.27463609 0.037923842 0.14486382 -212.51495 0 1073200 -212.51495 -212.51495 0.016535579 0.13166348 -0.12363325 0.041576501 -212.51495 0 1073300 -212.51495 -212.51495 0.022079756 -0.027283666 0.023904569 0.069618363 -212.51495 0 1073400 -212.51495 -212.51495 0.008718751 0.0052839125 0.0059658578 0.014906483 -212.51495 0 1073500 -212.51495 -212.51495 -0.00015355924 -0.0053404544 -0.00211585 0.0069956266 -212.51495 0 1073600 -212.51495 -212.51495 -1.2021303e-05 5.6779501e-05 -0.00011899202 2.6148611e-05 -212.51495 0 1073700 -212.51495 -212.51495 3.6131176e-06 3.7969027e-06 3.1391456e-06 3.9033045e-06 -212.51495 0 1073800 -212.51495 -212.51495 -8.7457321e-10 1.2437968e-09 1.1660032e-09 -5.0335196e-09 -212.51495 0 1073900 -212.51495 -212.51495 8.8313381e-10 -1.7462885e-10 1.4322546e-09 1.3917757e-09 -212.51495 0 1073943 -212.51495 -212.51495 -6.5413272e-10 -5.813154e-10 -8.6465229e-10 -5.1643045e-10 -212.51495 0 Loop time of 34.0499 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 = -212.514848851 -212.514954327 -212.514954327 Force two-norm initial, final = 0.357999 4.97251e-12 Force max component initial, final = 0.257374 2.70659e-12 Final line search alpha, max atom move = 1 2.70659e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.866 | 31.866 | 31.866 | 0.0 | 93.59 Neigh | 0.078421 | 0.078421 | 0.078421 | 0.0 | 0.23 Comm | 0.54577 | 0.54577 | 0.54577 | 0.0 | 1.60 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.0031357 | 0.0031357 | 0.0031357 | 0.0 | 0.01 Other | | 1.556 | | | 4.57 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 : 1073943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073943 -212.50544 -212.50544 1.7912274 -94.334995 80.646171 19.062506 -212.50544 0 1074000 -212.50559 -212.50559 0.03544545 0.23850244 -0.37354136 0.24137527 -212.50559 0 1074100 -212.50559 -212.50559 0.00018263703 0.025726021 0.0090761265 -0.034254236 -212.50559 0 1074200 -212.50559 -212.50559 0.0062587087 0.0069206005 0.003239611 0.0086159145 -212.50559 0 1074300 -212.50559 -212.50559 7.6221694e-05 -4.3282867e-05 -0.00011552047 0.00038746842 -212.50559 0 1074400 -212.50559 -212.50559 -1.5065283e-07 -4.7043322e-07 -1.4548197e-06 1.4732945e-06 -212.50559 0 1074403 -212.50559 -212.50559 -2.8342033e-09 -2.61107e-09 -1.4077264e-08 8.1857243e-09 -212.50559 0 Loop time of 14.1672 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.505444316 -212.505593399 -212.505593399 Force two-norm initial, final = 0.39348 1.27578e-09 Force max component initial, final = 0.295403 2.9141e-10 Final line search alpha, max atom move = 1 2.9141e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.328 | 13.328 | 13.328 | 0.0 | 94.08 Neigh | 0.17146 | 0.17146 | 0.17146 | 0.0 | 1.21 Comm | 0.099835 | 0.099835 | 0.099835 | 0.0 | 0.70 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.01 Other | | 0.566 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1074403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074403 -212.48714 -212.48714 3.1947193 -102.11138 74.598493 37.097048 -212.48714 0 1074500 -212.48739 -212.48739 -0.16429241 -1.2398824 -0.31159094 1.0585961 -212.48739 0 1074600 -212.48739 -212.48739 -1.0735509 -0.81317634 -1.3473704 -1.060106 -212.48739 0 1074700 -212.48739 -212.48739 0.14269158 0.30579156 0.54118893 -0.41890574 -212.48739 0 1074800 -212.48739 -212.48739 -0.36028929 -0.3124524 -0.48044372 -0.28797175 -212.48739 0 1074900 -212.48739 -212.48739 -0.15986311 -0.077822187 -0.20493417 -0.19683296 -212.48739 0 1075000 -212.48739 -212.48739 0.0070031742 0.0073436167 -0.046176056 0.059841962 -212.48739 0 1075100 -212.48739 -212.48739 0.041823078 0.052964313 0.032254985 0.040249934 -212.48739 0 1075200 -212.48739 -212.48739 0.00038059814 0.0063381048 -0.011401771 0.0062054604 -212.48739 0 1075264 -212.48739 -212.48739 4.718706e-06 2.0591232e-05 8.980011e-06 -1.5415125e-05 -212.48739 0 Loop time of 26.7345 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 = -212.48714058 -212.48739334 -212.48739334 Force two-norm initial, final = 0.413644 3.00806e-07 Force max component initial, final = 0.319757 7.63899e-08 Final line search alpha, max atom move = 1 7.63899e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.545 | 24.545 | 24.545 | 0.0 | 91.81 Neigh | 0.41223 | 0.41223 | 0.41223 | 0.0 | 1.54 Comm | 0.46065 | 0.46065 | 0.46065 | 0.0 | 1.72 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.08 Other | | 1.294 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1075264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075264 -212.46403 -212.46403 6.7956563 -95.826606 67.825912 48.387663 -212.46403 0 1075300 -212.46434 -212.46434 1.950276 3.293487 -1.2775802 3.8349213 -212.46434 0 1075400 -212.46436 -212.46436 0.20562615 0.2564843 0.094041327 0.26635283 -212.46436 0 1075500 -212.46436 -212.46436 0.17049484 0.16876425 0.22124536 0.12147492 -212.46436 0 1075600 -212.46436 -212.46436 -0.11548708 0.063158737 -0.31268588 -0.096934083 -212.46436 0 1075700 -212.46436 -212.46436 0.0047381812 0.014946824 0.0088494111 -0.0095816914 -212.46436 0 1075800 -212.46436 -212.46436 0.0022591812 0.0032307666 0.0045630589 -0.0010162818 -212.46436 0 1075842 -212.46436 -212.46436 3.0425361e-05 0.0005163817 -0.00094943383 0.00052432821 -212.46436 0 Loop time of 18.1641 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 = -212.464032451 -212.464361454 -212.464361454 Force two-norm initial, final = 0.39927 3.79266e-06 Force max component initial, final = 0.300083 2.9724e-06 Final line search alpha, max atom move = 1 2.9724e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 92.15 Neigh | 0.50463 | 0.50463 | 0.50463 | 0.0 | 2.78 Comm | 0.20687 | 0.20687 | 0.20687 | 0.0 | 1.14 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.12 Other | | 0.6922 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075842 -212.43999 -212.43999 7.9376736 -81.718671 56.307357 49.224336 -212.43999 0 1075900 -212.4403 -212.4403 0.26609523 2.5823234 0.038021429 -1.8220591 -212.4403 0 1076000 -212.44031 -212.44031 -0.39287051 -0.54137561 -0.54973132 -0.087504591 -212.44031 0 1076100 -212.44031 -212.44031 0.051392346 -0.068411329 -0.14092468 0.36351305 -212.44031 0 1076200 -212.44031 -212.44031 0.0025466601 0.026737886 -0.020545887 0.0014479809 -212.44031 0 1076300 -212.44031 -212.44031 0.0097087462 0.011918143 -0.0055005527 0.022708648 -212.44031 0 1076400 -212.44031 -212.44031 0.00027002451 0.00030980614 0.00037314453 0.00012712285 -212.44031 0 1076500 -212.44031 -212.44031 1.0088083e-06 1.5486467e-06 1.9286072e-06 -4.5082905e-07 -212.44031 0 1076600 -212.44031 -212.44031 4.2375468e-07 3.0176509e-07 3.1571658e-07 6.5378235e-07 -212.44031 0 1076700 -212.44031 -212.44031 -1.9874825e-09 -2.6040907e-09 -3.985363e-09 6.2700629e-10 -212.44031 0 1076800 -212.44031 -212.44031 -2.4725186e-10 -8.5370545e-10 3.638422e-10 -2.5189234e-10 -212.44031 0 1076850 -212.44031 -212.44031 4.8861984e-10 3.5510228e-10 5.0790416e-10 6.0285308e-10 -212.44031 0 Loop time of 31.1169 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.439988577 -212.440309884 -212.440309884 Force two-norm initial, final = 0.348969 3.0386e-12 Force max component initial, final = 0.255914 1.88774e-12 Final line search alpha, max atom move = 1 1.88774e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.085 | 29.085 | 29.085 | 0.0 | 93.47 Neigh | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.46 Comm | 0.49943 | 0.49943 | 0.49943 | 0.0 | 1.61 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.0027652 | 0.0027652 | 0.0027652 | 0.0 | 0.01 Other | | 1.386 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076850 -212.418 -212.418 9.464297 -70.05047 47.402087 51.041274 -212.418 0 1076900 -212.41827 -212.41827 -0.23878159 5.0392703 -5.5630423 -0.1925728 -212.41827 0 1077000 -212.41828 -212.41828 -0.0018105866 0.13258612 -0.039703597 -0.098314286 -212.41828 0 1077100 -212.41828 -212.41828 -0.02418242 -0.1392841 0.26877161 -0.20203477 -212.41828 0 1077200 -212.41828 -212.41828 -0.022567212 -0.045800667 -0.022818608 0.00091763942 -212.41828 0 1077300 -212.41828 -212.41828 -0.0067830343 -0.0010125749 -0.0098608317 -0.0094756962 -212.41828 0 1077400 -212.41828 -212.41828 -0.00033350913 -0.0004962574 0.00082798689 -0.0013322569 -212.41828 0 1077500 -212.41828 -212.41828 -6.9328249e-05 0.00029441069 0.00019842395 -0.00070081938 -212.41828 0 1077600 -212.41828 -212.41828 1.6532944e-06 -0.00010489706 -0.00011005872 0.00021991567 -212.41828 0 1077674 -212.41828 -212.41828 -2.0533617e-08 1.9312404e-07 -2.3121497e-07 -2.3509918e-08 -212.41828 0 Loop time of 25.441 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.418004138 -212.41827829 -212.41827829 Force two-norm initial, final = 0.311343 9.58016e-10 Force max component initial, final = 0.219384 7.24021e-10 Final line search alpha, max atom move = 1 7.24021e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.542 | 23.542 | 23.542 | 0.0 | 92.54 Neigh | 0.42062 | 0.42062 | 0.42062 | 0.0 | 1.65 Comm | 0.39121 | 0.39121 | 0.39121 | 0.0 | 1.54 Output | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.08 Modify | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.01 Other | | 1.064 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1077674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077674 -212.40059 -212.40059 2.8964039 -53.611832 30.997965 31.303079 -212.40059 0 1077700 -212.40074 -212.40074 0.82521469 0.80928006 3.0501588 -1.3837948 -212.40074 0 1077800 -212.40074 -212.40074 0.16284679 0.62213845 0.063674725 -0.19727282 -212.40074 0 1077900 -212.40075 -212.40075 0.041911065 0.008651065 0.071583686 0.045498442 -212.40075 0 1078000 -212.40075 -212.40075 0.022682265 0.0066089818 -0.0091009069 0.070538721 -212.40075 0 1078100 -212.40075 -212.40075 -0.0042920354 0.024295796 0.00016449213 -0.037336395 -212.40075 0 1078200 -212.40075 -212.40075 -0.015320361 0.0024400146 -0.017057573 -0.031343526 -212.40075 0 1078300 -212.40075 -212.40075 -0.0011228155 0.011509563 -0.0090224138 -0.0058555957 -212.40075 0 1078400 -212.40075 -212.40075 -0.0030263301 -0.0021375469 -0.0042550502 -0.0026863932 -212.40075 0 1078500 -212.40075 -212.40075 4.3874123e-06 6.3907862e-06 3.9643647e-06 2.807086e-06 -212.40075 0 1078600 -212.40075 -212.40075 2.2031074e-08 1.6528438e-07 -3.3432779e-07 2.3513664e-07 -212.40075 0 1078700 -212.40075 -212.40075 1.5154819e-08 -8.8644236e-09 4.3721784e-08 1.0607097e-08 -212.40075 0 1078800 -212.40075 -212.40075 2.6115298e-09 -8.2145345e-09 1.2406689e-08 3.642435e-09 -212.40075 0 1078830 -212.40075 -212.40075 1.6111493e-10 -2.9981271e-10 -1.4897393e-09 2.2728968e-09 -212.40075 0 Loop time of 35.2916 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40059382 -212.400745962 -212.400745962 Force two-norm initial, final = 0.219007 9.75194e-12 Force max component initial, final = 0.167911 7.11817e-12 Final line search alpha, max atom move = 1 7.11817e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.167 | 33.167 | 33.167 | 0.0 | 93.98 Neigh | 0.23749 | 0.23749 | 0.23749 | 0.0 | 0.67 Comm | 0.45096 | 0.45096 | 0.45096 | 0.0 | 1.28 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.0028279 | 0.0028279 | 0.0028279 | 0.0 | 0.01 Other | | 1.432 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1078830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078830 -212.38955 -212.38955 3.6225425 -28.625425 18.646388 20.846665 -212.38955 0 1078900 -212.38961 -212.38961 0.73040109 0.79181254 0.73066215 0.66872858 -212.38961 0 1079000 -212.38961 -212.38961 0.12633296 -0.0016735847 0.109065 0.27160746 -212.38961 0 1079100 -212.38961 -212.38961 0.082709943 0.15554621 0.22462872 -0.1320451 -212.38961 0 1079200 -212.38961 -212.38961 0.28368744 0.40988264 0.28937197 0.15180771 -212.38961 0 1079300 -212.38961 -212.38961 0.0020182415 0.01466606 -0.010929515 0.0023181799 -212.38961 0 1079400 -212.38961 -212.38961 -1.0007154e-05 -7.8821287e-06 -8.9273211e-06 -1.3212012e-05 -212.38961 0 1079500 -212.38961 -212.38961 -2.1434343e-07 4.1346053e-06 4.616706e-07 -5.2393061e-06 -212.38961 0 1079549 -212.38961 -212.38961 6.0948921e-08 4.4969489e-08 5.0496556e-08 8.7380718e-08 -212.38961 0 Loop time of 22.0943 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 = -212.389554956 -212.389614871 -212.389614871 Force two-norm initial, final = 0.12658 5.09447e-10 Force max component initial, final = 0.089657 2.73673e-10 Final line search alpha, max atom move = 1 2.73673e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.704 | 20.704 | 20.704 | 0.0 | 93.71 Neigh | 0.19982 | 0.19982 | 0.19982 | 0.0 | 0.90 Comm | 0.25843 | 0.25843 | 0.25843 | 0.0 | 1.17 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.08 Other | | 0.9136 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1079549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079549 -212.386 -212.386 3.8229288 -8.4393436 6.988279 12.919851 -212.386 0 1079600 -212.38601 -212.38601 0.35590287 -0.72894279 0.7523387 1.0443127 -212.38601 0 1079700 -212.38601 -212.38601 0.38303919 0.64853207 0.1795464 0.32103908 -212.38601 0 1079800 -212.38601 -212.38601 0.044988158 0.092818971 0.015552129 0.026593373 -212.38601 0 1079900 -212.38601 -212.38601 0.0030857565 -0.0047853537 0.0076364681 0.0064061551 -212.38601 0 1080000 -212.38601 -212.38601 0.03400266 0.0094394563 0.057976542 0.03459198 -212.38601 0 1080100 -212.38601 -212.38601 -0.0079072192 -0.0054659964 -0.01406871 -0.0041869513 -212.38601 0 1080165 -212.38601 -212.38601 0.008292035 0.010976524 0.0045669219 0.0093326594 -212.38601 0 Loop time of 18.8777 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.386002041 -212.386013575 -212.386013575 Force two-norm initial, final = 0.0535198 5.06819e-05 Force max component initial, final = 0.0404669 3.4382e-05 Final line search alpha, max atom move = 1 3.4382e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.557 | 17.557 | 17.557 | 0.0 | 93.00 Neigh | 0.13133 | 0.13133 | 0.13133 | 0.0 | 0.70 Comm | 0.43228 | 0.43228 | 0.43228 | 0.0 | 2.29 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.01 Other | | 0.7558 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1080165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080165 -212.39023 -212.39023 -4.2396852 8.4889782 -8.0387991 -13.169235 -212.39023 0 1080200 -212.39024 -212.39024 0.68467669 0.3992677 -0.46083994 2.1156023 -212.39024 0 1080300 -212.39024 -212.39024 -0.094336722 0.097387799 -0.28116184 -0.099236127 -212.39024 0 1080400 -212.39024 -212.39024 0.017044337 0.055905246 -0.0025751013 -0.0021971356 -212.39024 0 1080500 -212.39024 -212.39024 -0.016387009 0.0080756748 0.0084755495 -0.06571225 -212.39024 0 1080600 -212.39024 -212.39024 -0.00023623703 -0.0053515684 0.0036344387 0.0010084186 -212.39024 0 1080700 -212.39024 -212.39024 -0.00017916672 -0.00015566292 -0.00024752689 -0.00013431035 -212.39024 0 1080800 -212.39024 -212.39024 -8.0341174e-07 3.9827557e-07 -2.3214728e-06 -4.8703801e-07 -212.39024 0 1080900 -212.39024 -212.39024 -3.1617266e-09 -4.8960869e-08 5.3033612e-08 -1.3557922e-08 -212.39024 0 1081000 -212.39024 -212.39024 2.3779826e-09 2.3042204e-09 4.3009869e-09 5.2874031e-10 -212.39024 0 1081057 -212.39024 -212.39024 -3.5173383e-09 -4.3287534e-09 -1.398632e-09 -4.8246293e-09 -212.39024 0 Loop time of 27.3403 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 = -212.390226733 -212.390238753 -212.390238753 Force two-norm initial, final = 0.0556332 2.12555e-11 Force max component initial, final = 0.0412491 1.5112e-11 Final line search alpha, max atom move = 1 1.5112e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.745 | 25.745 | 25.745 | 0.0 | 94.16 Neigh | 0.020228 | 0.020228 | 0.020228 | 0.0 | 0.07 Comm | 0.41432 | 0.41432 | 0.41432 | 0.0 | 1.52 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.08 Other | | 1.138 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1081057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081057 -212.40185 -212.40185 -2.7769004 30.535734 -20.820695 -18.04574 -212.40185 0 1081100 -212.40191 -212.40191 -1.485108 -1.8416135 -0.92497885 -1.6887316 -212.40191 0 1081200 -212.40191 -212.40191 -0.23797565 0.0015210178 -0.75632013 0.040872175 -212.40191 0 1081300 -212.40191 -212.40191 0.009592008 0.020796345 0.023607622 -0.015627943 -212.40191 0 1081400 -212.40191 -212.40191 0.004334579 0.0049446699 0.0190705 -0.011011433 -212.40191 0 1081500 -212.40191 -212.40191 -1.7789981e-05 3.4183131e-05 -9.1494058e-07 -8.6638135e-05 -212.40191 0 1081600 -212.40191 -212.40191 -2.8565114e-07 2.1625401e-06 4.7046365e-06 -7.72413e-06 -212.40191 0 1081628 -212.40191 -212.40191 -1.1767294e-06 -7.6863518e-10 -2.4063708e-06 -1.1230489e-06 -212.40191 0 Loop time of 17.6576 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.401848912 -212.401909533 -212.401909533 Force two-norm initial, final = 0.130024 8.34539e-09 Force max component initial, final = 0.0956426 7.53758e-09 Final line search alpha, max atom move = 1 7.53758e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.382 | 16.382 | 16.382 | 0.0 | 92.78 Neigh | 0.25479 | 0.25479 | 0.25479 | 0.0 | 1.44 Comm | 0.25916 | 0.25916 | 0.25916 | 0.0 | 1.47 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.01 Other | | 0.7595 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1081628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081628 -212.41978 -212.41978 -7.8124199 50.362535 -35.118138 -38.681656 -212.41978 0 1081700 -212.41993 -212.41993 0.89983859 1.3305653 0.86018496 0.50876551 -212.41993 0 1081800 -212.41994 -212.41994 0.8964802 1.3582719 0.16112694 1.1700417 -212.41994 0 1081900 -212.41994 -212.41994 0.5968781 0.27326102 0.60075471 0.91661857 -212.41994 0 1082000 -212.41994 -212.41994 -0.45731657 0.54085254 -1.7389314 -0.17387089 -212.41994 0 1082100 -212.41994 -212.41994 0.0022887086 0.0040921437 0.0024049454 0.00036903651 -212.41994 0 1082195 -212.41994 -212.41994 -0.00046029284 -0.00049769162 -0.00062074402 -0.00026244287 -212.41994 0 Loop time of 17.503 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 = -212.419775896 -212.419942362 -212.419942362 Force two-norm initial, final = 0.228926 2.93335e-06 Force max component initial, final = 0.15774 1.9444e-06 Final line search alpha, max atom move = 1 1.9444e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.353 | 16.353 | 16.353 | 0.0 | 93.43 Neigh | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.59 Comm | 0.26727 | 0.26727 | 0.26727 | 0.0 | 1.53 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.01 Other | | 0.778 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 1082195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082195 -212.44222 -212.44222 -11.241705 65.716539 -48.346878 -51.094777 -212.44222 0 1082200 -212.4424 -212.4424 -23.617012 -20.409821 -47.461912 -2.9793022 -212.4424 0 1082300 -212.44249 -212.44249 0.43166722 -0.0396045 0.17787023 1.1567359 -212.44249 0 1082400 -212.4425 -212.4425 -0.12086588 -0.3800833 0.17140512 -0.15391947 -212.4425 0 1082500 -212.4425 -212.4425 -0.080078752 0.072595835 -0.38716358 0.074331492 -212.4425 0 1082600 -212.4425 -212.4425 -0.0086335596 0.17316534 -0.032981901 -0.16608412 -212.4425 0 1082700 -212.4425 -212.4425 -0.093129028 -0.13885035 -0.095709052 -0.044827678 -212.4425 0 1082800 -212.4425 -212.4425 0.0078324814 0.0077654858 0.0067773866 0.0089545717 -212.4425 0 1082900 -212.4425 -212.4425 -0.0051745023 -0.0053579643 -0.0053552722 -0.0048102705 -212.4425 0 1083000 -212.4425 -212.4425 0.00042367584 0.00023739355 0.00011544959 0.00091818436 -212.4425 0 1083039 -212.4425 -212.4425 -3.7231767e-06 -1.7313113e-05 1.5342378e-07 5.9901594e-06 -212.4425 0 Loop time of 26.4294 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 = -212.442222338 -212.442500807 -212.442500807 Force two-norm initial, final = 0.303445 1.40622e-07 Force max component initial, final = 0.205819 5.42045e-08 Final line search alpha, max atom move = 1 5.42045e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.408 | 24.408 | 24.408 | 0.0 | 92.35 Neigh | 0.37193 | 0.37193 | 0.37193 | 0.0 | 1.41 Comm | 0.43319 | 0.43319 | 0.43319 | 0.0 | 1.64 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.01 Other | | 1.213 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083039 -212.46668 -212.46668 -10.847488 79.626214 -59.633945 -52.534732 -212.46668 0 1083100 -212.467 -212.467 0.043345142 -1.4945573 -1.0324225 2.6570152 -212.467 0 1083200 -212.46701 -212.46701 0.0054928401 -0.075313222 0.18044316 -0.08865142 -212.46701 0 1083300 -212.46701 -212.46701 -0.0023584027 -0.013156967 0.01013834 -0.0040565806 -212.46701 0 1083400 -212.46701 -212.46701 0.017552583 0.011531742 0.028095639 0.013030367 -212.46701 0 1083500 -212.46701 -212.46701 -0.047884564 -0.064107577 -0.07340335 -0.0061427635 -212.46701 0 1083600 -212.46701 -212.46701 -0.0054838059 -0.0046722374 -0.00517429 -0.0066048903 -212.46701 0 1083700 -212.46701 -212.46701 -0.00052885763 0.0014929641 0.0051833012 -0.0082628382 -212.46701 0 1083800 -212.46701 -212.46701 -0.00013923302 0.00076061585 4.1491814e-05 -0.0012198067 -212.46701 0 1083892 -212.46701 -212.46701 2.0913275e-07 7.0894863e-08 3.0486119e-07 2.5164221e-07 -212.46701 0 Loop time of 26.927 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 = -212.466681845 -212.467014218 -212.467014218 Force two-norm initial, final = 0.354273 1.93099e-09 Force max component initial, final = 0.249364 9.54905e-10 Final line search alpha, max atom move = 1 9.54905e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.4 | 24.4 | 24.4 | 0.0 | 90.62 Neigh | 0.7204 | 0.7204 | 0.7204 | 0.0 | 2.68 Comm | 0.60768 | 0.60768 | 0.60768 | 0.0 | 2.26 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.08 Other | | 1.176 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1083892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083892 -212.48987 -212.48987 -11.389414 90.729361 -70.382959 -54.514644 -212.48987 0 1083900 -212.49011 -212.49011 -1.3583893 -3.8100099 -0.085285929 -0.17987201 -212.49011 0 1084000 -212.4902 -212.4902 1.3247123 0.87042105 1.1288719 1.9748441 -212.4902 0 1084100 -212.49021 -212.49021 0.38094621 -0.014733149 0.074005875 1.0835659 -212.49021 0 1084200 -212.49021 -212.49021 -0.28169859 -0.43932132 -0.31781225 -0.087962201 -212.49021 0 1084300 -212.49021 -212.49021 0.085675684 0.13995867 0.054940385 0.062127998 -212.49021 0 1084400 -212.49021 -212.49021 -0.053551928 -0.0090890447 0.024188885 -0.17575562 -212.49021 0 1084500 -212.49021 -212.49021 0.0323172 0.033332051 0.044207636 0.019411912 -212.49021 0 1084600 -212.49021 -212.49021 -0.028843388 -0.03425297 0.0082549144 -0.060532108 -212.49021 0 1084700 -212.49021 -212.49021 -0.0012390167 -0.0034698079 -0.0030229151 0.0027756729 -212.49021 0 1084800 -212.49021 -212.49021 -0.0011303088 -0.00094444898 -0.0022656611 -0.00018081644 -212.49021 0 1084896 -212.49021 -212.49021 -4.9584209e-05 -0.0002266006 3.7337027e-05 4.0510949e-05 -212.49021 0 Loop time of 32.1694 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 = -212.489867369 -212.49021196 -212.49021196 Force two-norm initial, final = 0.399613 7.47608e-07 Force max component initial, final = 0.284117 7.09264e-07 Final line search alpha, max atom move = 1 7.09264e-07 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.11 | 29.11 | 29.11 | 0.0 | 90.49 Neigh | 1.1887 | 1.1887 | 1.1887 | 0.0 | 3.70 Comm | 0.35312 | 0.35312 | 0.35312 | 0.0 | 1.10 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.002497 | 0.002497 | 0.002497 | 0.0 | 0.01 Other | | 1.515 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 168 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 : 1084896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084896 -212.50806 -212.50806 -8.0564666 93.619692 -76.290062 -41.499029 -212.50806 0 1084900 -212.5082 -212.5082 14.935628 -13.485331 7.7061562 50.58606 -212.5082 0 1085000 -212.50831 -212.50831 -2.0662008 -3.4589109 -2.5292656 -0.21042596 -212.50831 0 1085100 -212.50832 -212.50832 0.37208157 0.7653173 0.25686717 0.094060227 -212.50832 0 1085200 -212.50832 -212.50832 0.30151554 0.019989757 0.66208609 0.22247079 -212.50832 0 1085300 -212.50832 -212.50832 -0.0039242251 -0.027141035 0.011299243 0.0040691161 -212.50832 0 1085400 -212.50832 -212.50832 -0.00047977912 -0.00045880245 -0.00043036502 -0.00055016991 -212.50832 0 1085500 -212.50832 -212.50832 5.9754482e-05 5.6127037e-05 6.8883908e-05 5.4252502e-05 -212.50832 0 1085600 -212.50832 -212.50832 1.2861588e-07 -5.5275101e-05 0.00010005548 -4.4394532e-05 -212.50832 0 Loop time of 21.8422 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 = -212.508059065 -212.508316348 -212.508316348 Force two-norm initial, final = 0.400811 3.8649e-07 Force max component initial, final = 0.293147 3.13391e-07 Final line search alpha, max atom move = 1 3.13391e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.162 | 20.162 | 20.162 | 0.0 | 92.31 Neigh | 0.3527 | 0.3527 | 0.3527 | 0.0 | 1.61 Comm | 0.29173 | 0.29173 | 0.29173 | 0.0 | 1.34 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 1.034 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085600 -212.51709 -212.51709 -4.5297285 89.384339 -81.744174 -21.229351 -212.51709 0 1085700 -212.51723 -212.51723 0.53031034 0.31006162 0.57202882 0.70884057 -212.51723 0 1085800 -212.51723 -212.51723 0.046247479 0.10852999 0.13638161 -0.10616917 -212.51723 0 1085900 -212.51723 -212.51723 -0.41014713 -0.38711041 -0.65152578 -0.1918052 -212.51723 0 1086000 -212.51723 -212.51723 0.081365348 0.10329478 0.037478347 0.10332292 -212.51723 0 1086100 -212.51724 -212.51724 0.031570375 0.016439383 0.047641061 0.030630681 -212.51724 0 1086199 -212.51724 -212.51724 -0.00057445504 -0.0026706734 -0.0012219184 0.0021692267 -212.51724 0 Loop time of 18.5568 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 = -212.517086699 -212.517235013 -212.517235013 Force two-norm initial, final = 0.385312 1.16524e-05 Force max component initial, final = 0.279871 8.35852e-06 Final line search alpha, max atom move = 1 8.35852e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.233 | 17.233 | 17.233 | 0.0 | 92.86 Neigh | 0.24538 | 0.24538 | 0.24538 | 0.0 | 1.32 Comm | 0.20899 | 0.20899 | 0.20899 | 0.0 | 1.13 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.12 Other | | 0.8476 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086199 -212.51309 -212.51309 2.9544256 81.127573 -83.114098 10.849802 -212.51309 0 1086200 -212.51319 -212.51319 -3.6218736 1.3045717 -5.6987724 -6.4714201 -212.51319 0 1086300 -212.51321 -212.51321 -0.046524392 -0.76575114 -0.039984827 0.66616279 -212.51321 0 1086400 -212.51321 -212.51321 0.030129737 0.1284031 0.010114132 -0.048128018 -212.51321 0 1086500 -212.51321 -212.51321 -0.023022315 -0.076953824 -0.027413381 0.035300258 -212.51321 0 1086600 -212.51321 -212.51321 0.12892466 0.21225711 0.096047578 0.078469287 -212.51321 0 1086700 -212.51321 -212.51321 0.0072028772 0.018334924 -0.022909929 0.026183636 -212.51321 0 1086800 -212.51321 -212.51321 0.00019672029 0.00025880254 0.00014067039 0.00019068795 -212.51321 0 1086870 -212.51321 -212.51321 7.8725264e-06 7.7845424e-06 1.8247531e-05 -2.4144944e-06 -212.51321 0 Loop time of 20.5917 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 = -212.513093008 -212.513206441 -212.513206441 Force two-norm initial, final = 0.36535 1.45693e-07 Force max component initial, final = 0.260231 5.71558e-08 Final line search alpha, max atom move = 1 5.71558e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 93.72 Neigh | 0.29442 | 0.29442 | 0.29442 | 0.0 | 1.43 Comm | 0.30672 | 0.30672 | 0.30672 | 0.0 | 1.49 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.11 Other | | 0.67 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1086870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086870 -212.49325 -212.49325 8.4794997 61.718984 -82.512031 46.231546 -212.49325 0 1086900 -212.4935 -212.4935 4.4101805 5.659099 3.850088 3.7213544 -212.4935 0 1087000 -212.49352 -212.49352 0.072289242 0.1793082 0.11553933 -0.077979804 -212.49352 0 1087100 -212.49352 -212.49352 0.066711677 0.20343185 0.10927109 -0.11256791 -212.49352 0 1087200 -212.49352 -212.49352 0.014719339 0.016407674 0.011193536 0.016556808 -212.49352 0 1087300 -212.49352 -212.49352 -0.00506799 -0.015703857 0.00065218551 -0.00015229791 -212.49352 0 1087400 -212.49352 -212.49352 -0.0061846485 -0.0095174211 0.0068452706 -0.015881795 -212.49352 0 1087500 -212.49352 -212.49352 0.0004270965 -0.0019309008 0.0031280819 8.4108393e-05 -212.49352 0 1087600 -212.49352 -212.49352 8.0585885e-06 0.00054117215 0.00052721426 -0.0010442106 -212.49352 0 1087700 -212.49352 -212.49352 7.1059121e-07 -2.207741e-06 3.9705515e-06 3.6896312e-07 -212.49352 0 1087800 -212.49352 -212.49352 8.164351e-07 -5.0393652e-07 2.753166e-06 2.0007586e-07 -212.49352 0 1087900 -212.49352 -212.49352 3.9466869e-07 6.9589814e-07 1.1132995e-06 -6.2519156e-07 -212.49352 0 1087970 -212.49352 -212.49352 3.6304792e-08 -2.519928e-08 8.527582e-08 4.8837837e-08 -212.49352 0 Loop time of 33.7182 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.493249363 -212.493521334 -212.493521334 Force two-norm initial, final = 0.355036 3.2319e-10 Force max component initial, final = 0.258351 2.67113e-10 Final line search alpha, max atom move = 1 2.67113e-10 Iterations, force evaluations = 1100 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.385 | 31.385 | 31.385 | 0.0 | 93.08 Neigh | 0.20632 | 0.20632 | 0.20632 | 0.0 | 0.61 Comm | 0.43578 | 0.43578 | 0.43578 | 0.0 | 1.29 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.022743 | 0.022743 | 0.022743 | 0.0 | 0.07 Other | | 1.668 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 1087970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087970 -212.45624 -212.45624 15.021848 41.086304 -77.932762 81.912003 -212.45624 0 1088000 -212.45681 -212.45681 -3.033137 -11.434219 5.4859507 -3.1511428 -212.45681 0 1088100 -212.45693 -212.45693 -0.45805356 -0.77708045 0.95444993 -1.5515302 -212.45693 0 1088200 -212.45694 -212.45694 0.37715459 0.17015805 0.24325095 0.71805478 -212.45694 0 1088300 -212.45694 -212.45694 -0.015901506 -0.10052945 0.10661056 -0.053785628 -212.45694 0 1088400 -212.45694 -212.45694 -0.043043262 -0.063901033 -0.026731112 -0.038497639 -212.45694 0 1088500 -212.45694 -212.45694 0.0053329991 0.01259574 -0.0066669678 0.010070225 -212.45694 0 1088563 -212.45694 -212.45694 0.00042662943 0.00037064816 0.0018733179 -0.00096407776 -212.45694 0 Loop time of 18.6277 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.45624084 -212.456939985 -212.456939985 Force two-norm initial, final = 0.38116 1.20039e-05 Force max component initial, final = 0.256485 5.86826e-06 Final line search alpha, max atom move = 1 5.86826e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.893 | 16.893 | 16.893 | 0.0 | 90.69 Neigh | 0.54643 | 0.54643 | 0.54643 | 0.0 | 2.93 Comm | 0.32244 | 0.32244 | 0.32244 | 0.0 | 1.73 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.01 Other | | 0.864 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 1088563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088563 -212.40267 -212.40267 19.91921 15.28795 -71.384374 115.85405 -212.40267 0 1088600 -212.40393 -212.40393 6.7995267 -8.5573585 5.1864343 23.769504 -212.40393 0 1088700 -212.40403 -212.40403 -0.39650336 -1.2139281 0.32953237 -0.3051144 -212.40403 0 1088800 -212.40403 -212.40403 0.040917782 0.056610407 0.18581788 -0.11967494 -212.40403 0 1088900 -212.40403 -212.40403 0.1481206 0.014360436 0.14053593 0.28946544 -212.40403 0 1089000 -212.40403 -212.40403 -0.0073100605 -0.0071675091 -0.0080598532 -0.0067028192 -212.40403 0 1089100 -212.40403 -212.40403 -0.0012103449 -0.00081690059 -0.0017865232 -0.0010276108 -212.40403 0 1089185 -212.40403 -212.40403 3.4370414e-05 6.7549715e-05 3.7231484e-05 -1.6699567e-06 -212.40403 0 Loop time of 19.481 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402670619 -212.40402869 -212.40402869 Force two-norm initial, final = 0.437102 2.4238e-07 Force max component initial, final = 0.362803 2.11555e-07 Final line search alpha, max atom move = 1 2.11555e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.706 | 17.706 | 17.706 | 0.0 | 90.89 Neigh | 0.50147 | 0.50147 | 0.50147 | 0.0 | 2.57 Comm | 0.37246 | 0.37246 | 0.37246 | 0.0 | 1.91 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.01 Other | | 0.8996 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089185 -212.33485 -212.33485 30.290063 -6.7578812 -62.608603 160.23667 -212.33485 0 1089200 -212.33663 -212.33663 2.9010899 4.3854234 1.5666709 2.7511754 -212.33663 0 1089300 -212.33705 -212.33705 1.9887945 1.1689033 3.7047061 1.0927742 -212.33705 0 1089400 -212.33707 -212.33707 -0.1454523 -0.12464852 -0.38387623 0.072167852 -212.33707 0 1089500 -212.33707 -212.33707 -0.35019527 -0.6003891 -0.14820062 -0.3019961 -212.33707 0 1089600 -212.33707 -212.33707 0.012680605 0.021759901 0.014333205 0.0019487093 -212.33707 0 1089700 -212.33707 -212.33707 -0.013692185 -0.014309618 -0.028606951 0.0018400133 -212.33707 0 1089800 -212.33707 -212.33707 -0.00093222114 -0.0033373847 -0.0097795816 0.010320303 -212.33707 0 1089900 -212.33707 -212.33707 -0.0056220236 0.019114681 -0.027240275 -0.0087404768 -212.33707 0 1089940 -212.33707 -212.33707 1.2225973e-05 0.0014451203 -0.0012204884 -0.00018795393 -212.33707 0 Loop time of 23.7318 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.334853163 -212.337066178 -212.337066178 Force two-norm initial, final = 0.550083 7.27593e-06 Force max component initial, final = 0.501858 4.52728e-06 Final line search alpha, max atom move = 1 4.52728e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.655 | 21.655 | 21.655 | 0.0 | 91.25 Neigh | 0.53594 | 0.53594 | 0.53594 | 0.0 | 2.26 Comm | 0.51194 | 0.51194 | 0.51194 | 0.0 | 2.16 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.01 Other | | 1.027 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1089940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089940 -212.25674 -212.25674 34.456932 -29.84122 -53.506726 186.71874 -212.25674 0 1090000 -212.25957 -212.25957 -7.1476987 -2.6826878 8.9685441 -27.728952 -212.25957 0 1090100 -212.25967 -212.25967 -0.96849372 -3.0777314 6.4674045 -6.2951542 -212.25967 0 1090200 -212.25968 -212.25968 -0.59801515 -0.94020729 0.023760488 -0.87759865 -212.25968 0 1090300 -212.25968 -212.25968 0.045193783 -0.18184931 0.068373667 0.24905699 -212.25968 0 1090400 -212.25968 -212.25968 0.0055939548 0.026285183 0.017524578 -0.027027896 -212.25968 0 1090500 -212.25968 -212.25968 -0.0027174201 -0.0042311266 -0.003629271 -0.00029186278 -212.25968 0 1090600 -212.25968 -212.25968 0.01408966 0.014960433 0.029423548 -0.0021150009 -212.25968 0 1090700 -212.25968 -212.25968 0.0036832427 0.0036561422 0.0040997423 0.0032938435 -212.25968 0 1090723 -212.25968 -212.25968 0.0007778809 -0.00014982158 0.0017494739 0.00073399034 -212.25968 0 Loop time of 24.9745 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 = -212.256743266 -212.259679791 -212.259679791 Force two-norm initial, final = 0.628549 6.0988e-06 Force max component initial, final = 0.584917 5.48232e-06 Final line search alpha, max atom move = 1 5.48232e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.54 | 22.54 | 22.54 | 0.0 | 90.25 Neigh | 1.0796 | 1.0796 | 1.0796 | 0.0 | 4.32 Comm | 0.32769 | 0.32769 | 0.32769 | 0.0 | 1.31 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022324 | 0.022324 | 0.022324 | 0.0 | 0.09 Other | | 1.004 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090723 -212.17261 -212.17261 38.389917 -49.225899 -44.878722 209.27437 -212.17261 0 1090800 -212.17601 -212.17601 -2.1920873 -3.9890865 -0.98788988 -1.5992857 -212.17601 0 1090900 -212.17607 -212.17607 -1.6351546 -0.4595917 -2.3058848 -2.1399872 -212.17607 0 1091000 -212.17607 -212.17607 0.026192343 -0.075242534 -0.095225289 0.24904485 -212.17607 0 1091100 -212.17607 -212.17607 0.71483195 0.95200583 0.88607277 0.30641726 -212.17607 0 1091200 -212.17607 -212.17607 0.096856744 0.11716436 0.14177112 0.031634756 -212.17607 0 1091300 -212.17607 -212.17607 -0.0086075348 -0.034107614 -0.0097224066 0.018007416 -212.17607 0 1091394 -212.17607 -212.17607 0.014247521 0.016827206 0.02167799 0.0042373657 -212.17607 0 Loop time of 21.3177 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 = -212.172609558 -212.176073585 -212.176073585 Force two-norm initial, final = 0.701911 9.1169e-05 Force max component initial, final = 0.655726 6.7946e-05 Final line search alpha, max atom move = 1 6.7946e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.876 | 18.876 | 18.876 | 0.0 | 88.54 Neigh | 1.109 | 1.109 | 1.109 | 0.0 | 5.20 Comm | 0.36459 | 0.36459 | 0.36459 | 0.0 | 1.71 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.10 Other | | 0.9463 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1091394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091394 -212.08669 -212.08669 38.621408 -61.524009 -36.476752 213.86498 -212.08669 0 1091400 -212.08905 -212.08905 1.756567 1.5590873 2.5526823 1.1579313 -212.08905 0 1091500 -212.09027 -212.09027 0.25021967 1.2507375 -0.23707611 -0.26300234 -212.09027 0 1091600 -212.0903 -212.0903 -0.47686479 -0.12106738 -0.97506587 -0.33446112 -212.0903 0 1091700 -212.09031 -212.09031 0.83487581 1.7440014 1.1587353 -0.39810919 -212.09031 0 1091800 -212.09032 -212.09032 -0.0052847094 -0.066954854 0.077519715 -0.026418989 -212.09032 0 1091900 -212.09032 -212.09032 0.037722897 0.070651929 0.012894923 0.02962184 -212.09032 0 1092000 -212.09032 -212.09032 0.17020892 0.15187034 0.1498935 0.20886292 -212.09032 0 1092100 -212.09032 -212.09032 0.1220659 0.046858969 0.06442795 0.25491078 -212.09032 0 1092200 -212.09032 -212.09032 -0.00089717538 0.014746484 -0.0065776426 -0.010860368 -212.09032 0 1092295 -212.09032 -212.09032 0.0012892199 0.0017153846 0.00061550891 0.0015367662 -212.09032 0 Loop time of 28.2801 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.086694517 -212.090318171 -212.090318171 Force two-norm initial, final = 0.721035 1.03055e-05 Force max component initial, final = 0.670287 5.37922e-06 Final line search alpha, max atom move = 1 5.37922e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.932 | 25.932 | 25.932 | 0.0 | 91.70 Neigh | 0.74368 | 0.74368 | 0.74368 | 0.0 | 2.63 Comm | 0.34219 | 0.34219 | 0.34219 | 0.0 | 1.21 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.01 Other | | 1.26 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1092295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092295 -212.00276 -212.00276 37.069697 -70.820563 -29.032337 211.06199 -212.00276 0 1092300 -212.005 -212.005 -22.28479 12.231424 -49.513959 -29.571834 -212.005 0 1092400 -212.00614 -212.00614 1.7697147 2.9912073 1.7301879 0.58774885 -212.00614 0 1092500 -212.0062 -212.0062 -0.29502669 -0.3576106 -0.23602373 -0.29144574 -212.0062 0 1092600 -212.0062 -212.0062 0.6443763 0.83033751 0.47086869 0.6319227 -212.0062 0 1092700 -212.0062 -212.0062 0.072484331 0.15016028 0.046726855 0.02056586 -212.0062 0 1092800 -212.0062 -212.0062 0.032363991 0.048078635 0.035048383 0.013964955 -212.0062 0 1092900 -212.0062 -212.0062 0.008829931 0.028008385 0.0088003054 -0.010318897 -212.0062 0 1093000 -212.0062 -212.0062 0.0010507654 0.0018591955 -0.00087404233 0.002167143 -212.0062 0 1093100 -212.0062 -212.0062 -0.0012692256 -0.0013214045 -0.0019466627 -0.00053960958 -212.0062 0 1093118 -212.0062 -212.0062 -0.0006474302 -0.00090805549 -0.00067729271 -0.0003569424 -212.0062 0 Loop time of 25.8829 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 = -212.002755688 -212.006203439 -212.006203439 Force two-norm initial, final = 0.717703 5.75997e-06 Force max component initial, final = 0.661694 2.84839e-06 Final line search alpha, max atom move = 1 2.84839e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.625 | 23.625 | 23.625 | 0.0 | 91.28 Neigh | 0.86014 | 0.86014 | 0.86014 | 0.0 | 3.32 Comm | 0.37642 | 0.37642 | 0.37642 | 0.0 | 1.45 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.01 Other | | 1.018 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1093118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093118 -212.01321 -212.01321 -2.7276137 1.0236676 8.3283984 -17.534907 -212.01321 0 1093200 -212.01323 -212.01323 -0.18800583 -0.67456432 0.72615514 -0.6156083 -212.01323 0 1093300 -212.01323 -212.01323 -0.21306951 -0.25344847 0.087188469 -0.47294853 -212.01323 0 1093400 -212.01323 -212.01323 0.0035559291 -0.025980355 0.069770491 -0.033122349 -212.01323 0 1093500 -212.01323 -212.01323 -0.12834157 -0.017371714 -0.13585124 -0.23180175 -212.01323 0 1093600 -212.01323 -212.01323 -0.0096675039 -0.010210256 0.0093405112 -0.028132767 -212.01323 0 1093700 -212.01323 -212.01323 -0.017470387 -0.024768478 0.00014054093 -0.027783224 -212.01323 0 1093800 -212.01323 -212.01323 -0.0046728602 -0.0082359955 -0.001623863 -0.0041587221 -212.01323 0 1093900 -212.01323 -212.01323 -3.2004181e-05 -3.9745095e-05 -2.4969572e-05 -3.1297876e-05 -212.01323 0 1094000 -212.01323 -212.01323 4.4297472e-08 5.2098852e-08 3.9961247e-08 4.0832318e-08 -212.01323 0 1094063 -212.01323 -212.01323 1.4680422e-09 3.6412284e-09 5.5269702e-10 2.102011e-10 -212.01323 0 Loop time of 28.8114 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.013209063 -212.013233462 -212.013233462 Force two-norm initial, final = 0.0619949 1.248e-11 Force max component initial, final = 0.0549889 1.14185e-11 Final line search alpha, max atom move = 1 1.14185e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.996 | 26.996 | 26.996 | 0.0 | 93.70 Neigh | 0.098238 | 0.098238 | 0.098238 | 0.0 | 0.34 Comm | 0.50228 | 0.50228 | 0.50228 | 0.0 | 1.74 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0022936 | 0.0022936 | 0.0022936 | 0.0 | 0.01 Other | | 1.212 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1094063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094063 -211.93171 -211.93171 33.941477 -76.050318 -21.508862 199.38361 -211.93171 0 1094100 -211.93447 -211.93447 13.232171 20.838454 -17.841852 36.699911 -211.93447 0 1094200 -211.93468 -211.93468 -0.54814391 -0.21389365 -0.92695914 -0.50357892 -211.93468 0 1094300 -211.93469 -211.93469 -0.015769014 -0.018073839 -0.1166994 0.087466196 -211.93469 0 1094400 -211.93469 -211.93469 -0.10746845 0.40921129 -0.18876171 -0.54285492 -211.93469 0 1094500 -211.93469 -211.93469 0.01331217 -0.055293699 0.16373583 -0.06850562 -211.93469 0 1094600 -211.93469 -211.93469 0.04765789 0.060096192 0.023363417 0.05951406 -211.93469 0 1094700 -211.93469 -211.93469 0.00055728685 -0.00083705937 0.0078041604 -0.0052952405 -211.93469 0 1094800 -211.93469 -211.93469 -2.3479271e-05 0.00032534709 0.00035327577 -0.00074906067 -211.93469 0 1094863 -211.93469 -211.93469 2.4557393e-08 2.3368789e-06 -1.5310027e-06 -7.3220399e-07 -211.93469 0 Loop time of 25.7229 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 = -211.93171075 -211.934686576 -211.934686576 Force two-norm initial, final = 0.685242 1.1101e-08 Force max component initial, final = 0.625244 7.33206e-09 Final line search alpha, max atom move = 1 7.33206e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.986 | 22.986 | 22.986 | 0.0 | 89.36 Neigh | 1.1487 | 1.1487 | 1.1487 | 0.0 | 4.47 Comm | 0.52241 | 0.52241 | 0.52241 | 0.0 | 2.03 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.04256 | 0.04256 | 0.04256 | 0.0 | 0.17 Other | | 1.023 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 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 : 1094863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094863 -211.86105 -211.86105 30.355727 -74.210921 -16.336423 181.61453 -211.86105 0 1094900 -211.8633 -211.8633 -0.83746533 -5.5796395 -11.274723 14.341966 -211.8633 0 1095000 -211.86346 -211.86346 -0.88022772 -0.71896539 -0.94672317 -0.97499461 -211.86346 0 1095100 -211.86347 -211.86347 0.020442521 0.16315359 0.14216469 -0.24399072 -211.86347 0 1095200 -211.86347 -211.86347 0.15758436 0.23977431 0.37621892 -0.14324014 -211.86347 0 1095300 -211.86347 -211.86347 -0.053032864 0.022043202 -0.09929825 -0.081843545 -211.86347 0 1095400 -211.86347 -211.86347 -0.02798833 -0.025402471 -0.0081119652 -0.050450553 -211.86347 0 1095500 -211.86347 -211.86347 -0.007250773 -0.0022937837 -0.021198377 0.0017398415 -211.86347 0 1095600 -211.86347 -211.86347 -0.0033815041 -0.056875298 0.0053119588 0.041418827 -211.86347 0 1095700 -211.86347 -211.86347 0.012212387 -0.0010099209 0.021034496 0.016612585 -211.86347 0 1095800 -211.86347 -211.86347 0.014361805 0.0058158891 0.023584042 0.013685483 -211.86347 0 1095900 -211.86347 -211.86347 0.0071107736 0.0036626787 0.013605672 0.0040639705 -211.86347 0 1096000 -211.86347 -211.86347 -0.00028148195 0.0010543964 -0.0011842978 -0.00071454447 -211.86347 0 1096011 -211.86347 -211.86347 0.00024750953 0.0018479262 -0.00091263383 -0.00019276377 -211.86347 0 Loop time of 35.5711 on 1 procs for 1148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.861045146 -211.863467304 -211.863467304 Force two-norm initial, final = 0.628882 1.55711e-05 Force max component initial, final = 0.569674 5.79924e-06 Final line search alpha, max atom move = 1 5.79924e-06 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.584 | 32.584 | 32.584 | 0.0 | 91.60 Neigh | 0.62566 | 0.62566 | 0.62566 | 0.0 | 1.76 Comm | 0.68748 | 0.68748 | 0.68748 | 0.0 | 1.93 Output | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.00 Modify | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 0.01 Other | | 1.67 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1096011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096011 -211.79979 -211.79979 28.07934 -62.586945 -10.902097 157.72706 -211.79979 0 1096100 -211.80155 -211.80155 -7.8825925 -11.486633 -1.559402 -10.601742 -211.80155 0 1096200 -211.80163 -211.80163 0.0033797673 -0.099361463 0.22790666 -0.11840589 -211.80163 0 1096300 -211.80163 -211.80163 -0.054706885 -0.13095545 0.052028906 -0.085194107 -211.80163 0 1096400 -211.80163 -211.80163 0.00075908522 0.00063799473 0.00086878875 0.00077047218 -211.80163 0 1096500 -211.80163 -211.80163 1.0466524e-05 1.0739743e-05 2.7939863e-06 1.7865842e-05 -211.80163 0 1096600 -211.80163 -211.80163 6.961096e-07 7.1664066e-07 7.7412833e-07 5.9755981e-07 -211.80163 0 1096695 -211.80163 -211.80163 -3.9910367e-08 -1.0073974e-07 -3.5382527e-08 1.639117e-08 -211.80163 0 Loop time of 21.829 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.799794127 -211.801627014 -211.801627014 Force two-norm initial, final = 0.54341 3.70678e-10 Force max component initial, final = 0.494866 3.16203e-10 Final line search alpha, max atom move = 1 3.16203e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.467 | 19.467 | 19.467 | 0.0 | 89.18 Neigh | 0.94119 | 0.94119 | 0.94119 | 0.0 | 4.31 Comm | 0.48418 | 0.48418 | 0.48418 | 0.0 | 2.22 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.10 Other | | 0.9144 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1096695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096695 -211.74948 -211.74948 23.413803 -53.552571 -7.7543899 131.54837 -211.74948 0 1096700 -211.7503 -211.7503 -20.356557 -6.926323 -32.461852 -21.681494 -211.7503 0 1096800 -211.75071 -211.75071 0.75750506 3.9177972 3.7476464 -5.3929285 -211.75071 0 1096900 -211.75072 -211.75072 -0.080259583 -0.095414787 -0.018663193 -0.12670077 -211.75072 0 1097000 -211.75072 -211.75072 -0.096898902 -0.051586136 -0.019057776 -0.22005279 -211.75072 0 1097100 -211.75072 -211.75072 -0.0050822702 0.015069274 -0.035193789 0.0048777043 -211.75072 0 1097200 -211.75072 -211.75072 7.9317931e-05 0.00010214078 7.1998243e-05 6.381477e-05 -211.75072 0 1097268 -211.75072 -211.75072 9.1618897e-06 8.7654111e-06 1.0511018e-05 8.2092399e-06 -211.75072 0 Loop time of 18.2068 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 = -211.749478608 -211.750716041 -211.750716041 Force two-norm initial, final = 0.45439 5.14108e-08 Force max component initial, final = 0.412826 3.29902e-08 Final line search alpha, max atom move = 1 3.29902e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.465 | 16.465 | 16.465 | 0.0 | 90.44 Neigh | 0.63868 | 0.63868 | 0.63868 | 0.0 | 3.51 Comm | 0.32259 | 0.32259 | 0.32259 | 0.0 | 1.77 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.01 Other | | 0.7784 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1097268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097268 -211.71111 -211.71111 18.56334 -40.235398 -5.420744 101.34616 -211.71111 0 1097300 -211.71178 -211.71178 0.35103837 -3.6826207 -2.2692853 7.0050211 -211.71178 0 1097400 -211.71183 -211.71183 -1.9696906 -2.8119311 -1.7606436 -1.336497 -211.71183 0 1097500 -211.71184 -211.71184 0.18898667 0.98687483 0.56032698 -0.9802418 -211.71184 0 1097600 -211.71184 -211.71184 0.021469889 0.026902083 0.028343962 0.0091636228 -211.71184 0 1097700 -211.71184 -211.71184 -0.0024525281 -0.0058031744 -0.0014089939 -0.00014541607 -211.71184 0 1097800 -211.71184 -211.71184 -0.0058611134 -0.0080143182 -0.010349851 0.00078082872 -211.71184 0 1097900 -211.71184 -211.71184 -0.00033149624 -0.0003657505 -0.00021827398 -0.00041046424 -211.71184 0 1098000 -211.71184 -211.71184 2.043311e-07 4.1342115e-07 -2.3905277e-07 4.3862491e-07 -211.71184 0 1098100 -211.71184 -211.71184 -7.2601203e-09 -2.180929e-08 3.2889951e-08 -3.2861022e-08 -211.71184 0 1098200 -211.71184 -211.71184 -3.3817683e-10 -8.3839477e-10 1.197589e-09 -1.3737247e-09 -211.71184 0 1098216 -211.71184 -211.71184 -9.2185957e-10 -1.9806817e-09 -1.0232504e-09 2.3835338e-10 -211.71184 0 Loop time of 29.722 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.711111697 -211.711844134 -211.711844134 Force two-norm initial, final = 0.348781 7.50532e-12 Force max component initial, final = 0.318108 6.21869e-12 Final line search alpha, max atom move = 1 6.21869e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.826 | 26.826 | 26.826 | 0.0 | 90.26 Neigh | 0.79556 | 0.79556 | 0.79556 | 0.0 | 2.68 Comm | 0.50071 | 0.50071 | 0.50071 | 0.0 | 1.68 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.01 Other | | 1.597 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1098216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098216 -211.68535 -211.68535 10.669802 -30.843664 -4.4493077 67.302379 -211.68535 0 1098300 -211.68568 -211.68568 -0.73538758 -0.47710322 0.4000959 -2.1291554 -211.68568 0 1098400 -211.68568 -211.68568 0.32072806 0.38264149 0.18760285 0.39193984 -211.68568 0 1098500 -211.68568 -211.68568 0.18805068 0.27788309 0.1556922 0.13057675 -211.68568 0 1098600 -211.68568 -211.68568 0.0049530785 0.020240748 -0.0099361791 0.0045546668 -211.68568 0 1098700 -211.68568 -211.68568 8.2816844e-05 -0.00021956586 0.00020933923 0.00025867716 -211.68568 0 1098745 -211.68568 -211.68568 -0.0015790724 -0.0010972455 -0.001452093 -0.0021878786 -211.68568 0 Loop time of 16.4738 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.685353643 -211.685684922 -211.685684922 Force two-norm initial, final = 0.23688 8.97122e-06 Force max component initial, final = 0.211283 6.86806e-06 Final line search alpha, max atom move = 1 6.86806e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.316 | 15.316 | 15.316 | 0.0 | 92.97 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 1.50 Comm | 0.31459 | 0.31459 | 0.31459 | 0.0 | 1.91 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Other | | 0.5945 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1098745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098745 -211.67264 -211.67264 6.4102126 -14.450306 -1.9071778 35.588121 -211.67264 0 1098800 -211.67273 -211.67273 0.16437652 1.1923055 -0.14207731 -0.55709865 -211.67273 0 1098900 -211.67273 -211.67273 0.060354469 0.80150661 -0.37469864 -0.24574456 -211.67273 0 1099000 -211.67273 -211.67273 0.12479598 -0.38575596 0.39915267 0.36099124 -211.67273 0 1099100 -211.67273 -211.67273 -0.26520639 -0.38835965 -0.23508336 -0.17217615 -211.67273 0 1099200 -211.67273 -211.67273 -0.00034646545 0.054909591 -0.019170316 -0.036778672 -211.67273 0 1099300 -211.67273 -211.67273 0.00052658109 0.00089339908 0.00035513496 0.00033120923 -211.67273 0 1099400 -211.67273 -211.67273 4.8834428e-07 3.1366159e-07 -1.2698079e-05 1.384945e-05 -211.67273 0 1099500 -211.67273 -211.67273 -2.3338005e-08 -1.9722547e-08 -2.9430291e-08 -2.0861178e-08 -211.67273 0 1099600 -211.67273 -211.67273 1.5685615e-08 2.11648e-08 9.2273625e-09 1.6664684e-08 -211.67273 0 1099640 -211.67273 -211.67273 -5.4784333e-10 1.4065272e-09 -4.2061491e-10 -2.6294423e-09 -211.67273 0 Loop time of 27.469 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.67264477 -211.672732243 -211.672732243 Force two-norm initial, final = 0.122765 1.15948e-11 Force max component initial, final = 0.111733 8.25522e-12 Final line search alpha, max atom move = 1 8.25522e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.579 | 25.579 | 25.579 | 0.0 | 93.12 Neigh | 0.25262 | 0.25262 | 0.25262 | 0.0 | 0.92 Comm | 0.39864 | 0.39864 | 0.39864 | 0.0 | 1.45 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020325 | 0.0020325 | 0.0020325 | 0.0 | 0.01 Other | | 1.236 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1099640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099640 -211.67314 -211.67314 0.9820046 0.071832984 3.4038819 -0.52970112 -211.67314 0 1099700 -211.67314 -211.67314 0.019181307 0.086346025 0.12381145 -0.15261356 -211.67314 0 1099800 -211.67314 -211.67314 0.14495075 0.19820961 0.013269996 0.22337264 -211.67314 0 1099900 -211.67314 -211.67314 -0.0097201154 0.013690793 -0.0087732649 -0.034077875 -211.67314 0 1100000 -211.67314 -211.67314 0.00031285564 0.0003417511 0.00040643935 0.00019037646 -211.67314 0 1100100 -211.67314 -211.67314 0.00025419516 -1.5933757e-05 -0.00065229897 0.0014308182 -211.67314 0 1100142 -211.67314 -211.67314 0.0012449403 0.00044212534 0.0037664527 -0.00047375718 -211.67314 0 Loop time of 15.3053 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.673135338 -211.673142541 -211.673142541 Force two-norm initial, final = 0.0125051 1.30393e-05 Force max component initial, final = 0.0106874 1.18257e-05 Final line search alpha, max atom move = 1 1.18257e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.418 | 14.418 | 14.418 | 0.0 | 94.20 Neigh | 0.046726 | 0.046726 | 0.046726 | 0.0 | 0.31 Comm | 0.19875 | 0.19875 | 0.19875 | 0.0 | 1.30 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.6403 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 : 1100142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100142 -211.68683 -211.68683 -5.9478216 13.456472 5.4645263 -36.764463 -211.68683 0 1100200 -211.68692 -211.68692 0.79866647 0.91113676 0.679042 0.80582064 -211.68692 0 1100300 -211.68692 -211.68692 0.010674626 0.02799916 0.076645921 -0.072621203 -211.68692 0 1100400 -211.68693 -211.68693 -0.12034421 -0.25113193 -0.13810617 0.028205462 -211.68693 0 1100500 -211.68693 -211.68693 -0.0099627633 -0.01229107 -0.011199328 -0.0063978921 -211.68693 0 1100600 -211.68693 -211.68693 -0.0040492949 0.0040476872 -0.0081427137 -0.0080528581 -211.68693 0 1100700 -211.68693 -211.68693 -0.00023607114 3.6552489e-05 -0.00081515843 7.0392523e-05 -211.68693 0 1100720 -211.68693 -211.68693 -6.8994007e-06 0.00017310397 -8.0370874e-05 -0.0001134313 -211.68693 0 Loop time of 17.6668 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 = -211.686826598 -211.686925164 -211.686925164 Force two-norm initial, final = 0.126269 1.41941e-06 Force max component initial, final = 0.115433 5.43465e-07 Final line search alpha, max atom move = 1 5.43465e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.341 | 16.341 | 16.341 | 0.0 | 92.50 Neigh | 0.257 | 0.257 | 0.257 | 0.0 | 1.45 Comm | 0.30463 | 0.30463 | 0.30463 | 0.0 | 1.72 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.037832 | 0.037832 | 0.037832 | 0.0 | 0.21 Other | | 0.7258 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1100720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100720 -211.71349 -211.71349 -11.116656 28.235785 5.5390979 -67.124851 -211.71349 0 1100800 -211.71383 -211.71383 0.92337677 -2.9514364 4.1282465 1.5933203 -211.71383 0 1100900 -211.71384 -211.71384 0.091709543 0.13716368 0.22497534 -0.087010381 -211.71384 0 1101000 -211.71384 -211.71384 0.002885123 -0.0018050962 0.022281406 -0.011820941 -211.71384 0 1101100 -211.71384 -211.71384 0.0053099793 0.022065113 -0.014184622 0.0080494473 -211.71384 0 1101200 -211.71384 -211.71384 5.1081049e-06 2.6606687e-05 7.4284831e-06 -1.8710855e-05 -211.71384 0 1101300 -211.71384 -211.71384 2.5354608e-07 2.8767695e-06 -1.4068276e-06 -7.0930366e-07 -211.71384 0 1101400 -211.71384 -211.71384 -6.907407e-09 -5.5569392e-09 -8.2663188e-09 -6.898963e-09 -211.71384 0 1101500 -211.71384 -211.71384 -5.7390208e-11 -2.2445593e-09 -6.9489562e-10 2.7672843e-09 -211.71384 0 1101583 -211.71384 -211.71384 -1.7087425e-09 6.2584305e-10 -3.4375899e-09 -2.3144807e-09 -211.71384 0 Loop time of 26.5912 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.713494584 -211.713837853 -211.713837853 Force two-norm initial, final = 0.233438 1.31995e-11 Force max component initial, final = 0.210747 1.0792e-11 Final line search alpha, max atom move = 1 1.0792e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.891 | 24.891 | 24.891 | 0.0 | 93.61 Neigh | 0.1779 | 0.1779 | 0.1779 | 0.0 | 0.67 Comm | 0.56871 | 0.56871 | 0.56871 | 0.0 | 2.14 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 0.01 Other | | 0.9512 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1101583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101583 -211.75266 -211.75266 -17.097356 41.001135 7.4605619 -99.753764 -211.75266 0 1101600 -211.75327 -211.75327 -3.0309943 -4.1948466 -2.3959017 -2.5022346 -211.75327 0 1101700 -211.75338 -211.75338 2.3229885 5.1780035 2.4295057 -0.63854372 -211.75338 0 1101800 -211.75339 -211.75339 0.36693367 0.87502672 -0.029894344 0.25566864 -211.75339 0 1101900 -211.75339 -211.75339 -0.032343903 0.045059388 -0.12011693 -0.021974161 -211.75339 0 1102000 -211.75339 -211.75339 0.023401394 0.041660074 -0.064475343 0.093019452 -211.75339 0 1102100 -211.75339 -211.75339 0.046970273 0.046737536 0.10064247 -0.0064691852 -211.75339 0 1102200 -211.75339 -211.75339 0.041848244 0.072229298 -0.060296774 0.11361221 -211.75339 0 1102300 -211.75339 -211.75339 -0.0061663168 -0.018797422 0.0067666657 -0.0064681944 -211.75339 0 1102400 -211.75339 -211.75339 -0.0013876654 0.0028661891 -0.0037962034 -0.0032329817 -211.75339 0 1102500 -211.75339 -211.75339 0.0010027215 -0.00097039343 0.0016148451 0.002363713 -211.75339 0 1102600 -211.75339 -211.75339 -0.00024623479 -0.00027353959 -0.00027073895 -0.00019442582 -211.75339 0 1102700 -211.75339 -211.75339 1.3286285e-08 9.0163897e-08 -7.7809698e-08 2.7504656e-08 -211.75339 0 1102800 -211.75339 -211.75339 1.7650533e-07 5.8463392e-08 2.3230228e-07 2.387503e-07 -211.75339 0 1102900 -211.75339 -211.75339 -3.4907305e-09 5.4162931e-08 3.1434195e-07 -3.7897707e-07 -211.75339 0 1103000 -211.75339 -211.75339 -4.09937e-11 8.0875702e-09 2.9346158e-09 -1.1145167e-08 -211.75339 0 1103100 -211.75339 -211.75339 -2.9122409e-09 -6.7432824e-09 -4.373928e-09 2.3804877e-09 -211.75339 0 1103103 -211.75339 -211.75339 3.7428413e-09 1.3790266e-08 -3.3274584e-09 7.6571617e-10 -211.75339 0 Loop time of 47.0207 on 1 procs for 1520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.752657567 -211.753392167 -211.753392167 Force two-norm initial, final = 0.345277 5.95371e-11 Force max component initial, final = 0.313158 4.32799e-11 Final line search alpha, max atom move = 1 4.32799e-11 Iterations, force evaluations = 1520 3039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.527 | 43.527 | 43.527 | 0.0 | 92.57 Neigh | 0.79388 | 0.79388 | 0.79388 | 0.0 | 1.69 Comm | 0.7152 | 0.7152 | 0.7152 | 0.0 | 1.52 Output | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.00 Modify | 0.0035055 | 0.0035055 | 0.0035055 | 0.0 | 0.01 Other | | 1.98 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1103103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103103 -211.80363 -211.80363 -21.866697 52.692239 8.8547359 -127.14707 -211.80363 0 1103200 -211.80485 -211.80485 -0.40955889 0.69530902 -0.41512583 -1.5088599 -211.80485 0 1103300 -211.80486 -211.80486 0.23718468 0.095255533 0.46710647 0.14919204 -211.80486 0 1103400 -211.80486 -211.80486 -0.045040544 0.093334867 -0.073562311 -0.15489419 -211.80486 0 1103500 -211.80486 -211.80486 -0.048940221 0.0091755425 -0.17306268 0.017066477 -211.80486 0 1103600 -211.80486 -211.80486 0.05303093 0.097184903 0.02630208 0.035605808 -211.80486 0 1103700 -211.80486 -211.80486 -0.00099782501 0.00045594851 -0.0017361792 -0.0017132443 -211.80486 0 1103761 -211.80486 -211.80486 0.00017046468 0.00036764814 7.0644066e-05 7.3101827e-05 -211.80486 0 Loop time of 20.3686 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.803631231 -211.804862269 -211.804862269 Force two-norm initial, final = 0.440617 1.21761e-06 Force max component initial, final = 0.399092 1.15356e-06 Final line search alpha, max atom move = 1 1.15356e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.812 | 18.812 | 18.812 | 0.0 | 92.36 Neigh | 0.35423 | 0.35423 | 0.35423 | 0.0 | 1.74 Comm | 0.26859 | 0.26859 | 0.26859 | 0.0 | 1.32 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.01 Other | | 0.9319 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1103761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103761 -211.86539 -211.86539 -26.82732 57.644957 10.942661 -149.06958 -211.86539 0 1103800 -211.86705 -211.86705 -0.34419595 -0.83111877 2.8296693 -3.0311384 -211.86705 0 1103900 -211.86717 -211.86717 -0.096712071 0.39588029 0.15378144 -0.83979795 -211.86717 0 1104000 -211.86718 -211.86718 0.17082307 0.18573393 0.55550354 -0.22876825 -211.86718 0 1104100 -211.86718 -211.86718 0.33225581 0.27437274 0.16973981 0.55265487 -211.86718 0 1104200 -211.86718 -211.86718 0.013067049 0.17163482 0.038608999 -0.17104267 -211.86718 0 1104300 -211.86718 -211.86718 -0.01153783 0.0057634601 -0.071453143 0.031076193 -211.86718 0 1104400 -211.86718 -211.86718 -0.012352173 -0.058322997 -0.023527202 0.044793681 -211.86718 0 1104500 -211.86718 -211.86718 0.021381793 0.011749849 0.016061378 0.036334152 -211.86718 0 1104600 -211.86718 -211.86718 0.00038966335 0.00040790898 0.00040307166 0.00035800939 -211.86718 0 1104635 -211.86718 -211.86718 -8.880023e-06 -1.5734515e-05 -1.1856657e-06 -9.7198888e-06 -211.86718 0 Loop time of 27.3018 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 = -211.865385171 -211.867177721 -211.867177721 Force two-norm initial, final = 0.512315 9.69017e-08 Force max component initial, final = 0.467811 4.93569e-08 Final line search alpha, max atom move = 1 4.93569e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.034 | 25.034 | 25.034 | 0.0 | 91.70 Neigh | 0.59875 | 0.59875 | 0.59875 | 0.0 | 2.19 Comm | 0.39415 | 0.39415 | 0.39415 | 0.0 | 1.44 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.08 Other | | 1.252 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1104635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104635 -211.93642 -211.93642 -29.420473 66.531581 16.584222 -171.37722 -211.93642 0 1104700 -211.93869 -211.93869 -5.941963 -7.685776 -3.3756298 -6.7644832 -211.93869 0 1104800 -211.93878 -211.93878 -0.22937384 -0.019051809 -0.57010269 -0.098967024 -211.93878 0 1104900 -211.93878 -211.93878 -0.22018975 -0.21894023 -0.15264673 -0.28898228 -211.93878 0 1105000 -211.93878 -211.93878 0.0092646928 0.028339123 0.018989529 -0.019534574 -211.93878 0 1105100 -211.93878 -211.93878 0.005030033 0.0097188429 0.0093137325 -0.0039424765 -211.93878 0 1105200 -211.93878 -211.93878 -0.00026219264 -0.000126705 -0.0003354164 -0.00032445653 -211.93878 0 1105300 -211.93878 -211.93878 -0.0001720121 -0.00031317431 -6.7811375e-05 -0.00013505062 -211.93878 0 1105400 -211.93878 -211.93878 -1.5652845e-07 -1.4509513e-07 -1.8017227e-07 -1.4431795e-07 -211.93878 0 1105450 -211.93878 -211.93878 -2.0733534e-07 -2.5385887e-07 -7.3266049e-07 3.6451336e-07 -211.93878 0 Loop time of 25.6295 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 = -211.936419276 -211.938779732 -211.938779732 Force two-norm initial, final = 0.589879 2.71728e-09 Force max component initial, final = 0.537688 2.29824e-09 Final line search alpha, max atom move = 1 2.29824e-09 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.593 | 23.593 | 23.593 | 0.0 | 92.05 Neigh | 0.51118 | 0.51118 | 0.51118 | 0.0 | 1.99 Comm | 0.40716 | 0.40716 | 0.40716 | 0.0 | 1.59 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.08 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.01 Other | | 1.096 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1105450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105450 -212.01471 -212.01471 -30.20271 69.172396 22.565289 -182.34581 -212.01471 0 1105500 -212.01737 -212.01737 -12.627429 -25.911193 -4.4212045 -7.5498889 -212.01737 0 1105600 -212.01755 -212.01755 -1.7261985 -0.46726732 -5.3979854 0.68665719 -212.01755 0 1105700 -212.01755 -212.01755 -0.099873623 0.25945731 -0.0060048969 -0.55307328 -212.01755 0 1105800 -212.01755 -212.01755 0.35553321 0.26207829 0.64150112 0.16302022 -212.01755 0 1105900 -212.01755 -212.01755 -0.088724988 0.0082515883 -0.18844857 -0.085977984 -212.01755 0 1106000 -212.01755 -212.01755 -0.17049277 -0.14113444 -0.16808994 -0.20225393 -212.01755 0 1106100 -212.01755 -212.01755 -0.017672825 -0.024354555 0.055737907 -0.084401828 -212.01755 0 1106168 -212.01755 -212.01755 -0.013121907 -0.028925252 0.0034032061 -0.013843675 -212.01755 0 Loop time of 22.4316 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.014708544 -212.017549428 -212.017549428 Force two-norm initial, final = 0.627814 0.000105739 Force max component initial, final = 0.571954 9.06796e-05 Final line search alpha, max atom move = 1 9.06796e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.259 | 20.259 | 20.259 | 0.0 | 90.31 Neigh | 0.81516 | 0.81516 | 0.81516 | 0.0 | 3.63 Comm | 0.42239 | 0.42239 | 0.42239 | 0.0 | 1.88 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.10 Other | | 0.9128 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1106168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106168 -212.09769 -212.09769 -31.396557 66.74128 28.846908 -189.77786 -212.09769 0 1106200 -212.1005 -212.1005 4.6754163 5.2842202 3.4555251 5.2865036 -212.1005 0 1106300 -212.10082 -212.10082 1.4658361 1.1208705 1.4396226 1.8370152 -212.10082 0 1106400 -212.10083 -212.10083 -0.31167117 0.27110411 -0.96151873 -0.24459889 -212.10083 0 1106500 -212.10083 -212.10083 0.29543812 0.68853056 0.064909272 0.13287452 -212.10083 0 1106600 -212.10083 -212.10083 0.017750187 0.05393048 -0.028593882 0.027913963 -212.10083 0 1106700 -212.10083 -212.10083 0.010799948 0.019460938 -0.0026100779 0.015548985 -212.10083 0 1106800 -212.10083 -212.10083 0.01105999 -0.0034143889 0.019833956 0.016760402 -212.10083 0 1106900 -212.10083 -212.10083 -0.016484447 -0.0041958855 -0.046021262 0.00076380534 -212.10083 0 1107000 -212.10083 -212.10083 -0.0019737813 -0.0035810744 -0.00095135446 -0.001388915 -212.10083 0 1107100 -212.10083 -212.10083 -1.3519326e-05 -2.5795667e-06 -7.7135636e-06 -3.0264849e-05 -212.10083 0 1107200 -212.10083 -212.10083 -2.4364948e-08 1.2083182e-07 8.6417822e-07 -1.0581049e-06 -212.10083 0 1107300 -212.10083 -212.10083 6.7592274e-10 3.2266201e-09 -7.903593e-09 6.7047411e-09 -212.10083 0 1107400 -212.10083 -212.10083 3.2229122e-09 3.2462154e-09 2.6658064e-09 3.7567148e-09 -212.10083 0 1107487 -212.10083 -212.10083 -3.5037164e-09 -6.5169741e-09 -3.0712654e-09 -9.2290981e-10 -212.10083 0 Loop time of 41.1478 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.097687012 -212.100827931 -212.100827931 Force two-norm initial, final = 0.650082 2.50285e-11 Force max component initial, final = 0.595099 2.04248e-11 Final line search alpha, max atom move = 1 2.04248e-11 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.053 | 37.053 | 37.053 | 0.0 | 90.05 Neigh | 1.3656 | 1.3656 | 1.3656 | 0.0 | 3.32 Comm | 0.75418 | 0.75418 | 0.75418 | 0.0 | 1.83 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.019138 | 0.019138 | 0.019138 | 0.0 | 0.05 Other | | 1.956 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1107487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107487 -212.182 -212.182 -33.041305 59.023185 34.977696 -193.1248 -212.182 0 1107500 -212.18439 -212.18439 -16.680072 0.43981353 -28.313713 -22.166315 -212.18439 0 1107600 -212.1852 -212.1852 1.8919982 0.54527821 -1.9601277 7.0908441 -212.1852 0 1107700 -212.18527 -212.18527 1.1054193 0.68994963 1.8190897 0.80721856 -212.18527 0 1107800 -212.18527 -212.18527 -0.052057611 0.18409303 0.34464145 -0.68490731 -212.18527 0 1107900 -212.18527 -212.18527 0.024594125 -0.0050937343 0.092658949 -0.013782841 -212.18527 0 1108000 -212.18527 -212.18527 0.070937937 0.082263414 0.20323017 -0.072679768 -212.18527 0 1108100 -212.18527 -212.18527 0.05933892 0.018179616 0.081907821 0.077929322 -212.18527 0 1108200 -212.18527 -212.18527 -0.05831633 -0.077499826 -0.037577302 -0.059871862 -212.18527 0 1108300 -212.18527 -212.18527 -0.0048239091 -1.2466138e-05 -0.017648047 0.0031887859 -212.18527 0 1108400 -212.18527 -212.18527 -0.00061631876 -0.00017893506 -0.0010420152 -0.00062800603 -212.18527 0 1108500 -212.18527 -212.18527 -1.1128824e-05 -1.315232e-05 1.0851682e-05 -3.1085835e-05 -212.18527 0 1108600 -212.18527 -212.18527 3.3604566e-07 2.5443479e-07 2.8606993e-07 4.6763225e-07 -212.18527 0 1108607 -212.18527 -212.18527 1.5808038e-07 2.3680915e-07 2.4305479e-07 -5.6228164e-09 -212.18527 0 Loop time of 35.1341 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.181997772 -212.185268788 -212.185268788 Force two-norm initial, final = 0.655467 2.4393e-09 Force max component initial, final = 0.605433 7.61757e-10 Final line search alpha, max atom move = 0.5 3.80878e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.963 | 31.963 | 31.963 | 0.0 | 90.98 Neigh | 1.0003 | 1.0003 | 1.0003 | 0.0 | 2.85 Comm | 0.64008 | 0.64008 | 0.64008 | 0.0 | 1.82 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.022873 | 0.022873 | 0.022873 | 0.0 | 0.07 Other | | 1.507 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1108607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108607 -212.26387 -212.26387 -30.376564 47.577398 45.009866 -183.71696 -212.26387 0 1108700 -212.26689 -212.26689 3.5914161 2.8102546 6.034557 1.9294365 -212.26689 0 1108800 -212.26696 -212.26696 -0.34304317 0.094146583 -0.82820341 -0.29507268 -212.26696 0 1108900 -212.26696 -212.26696 -0.083975623 -0.20390784 0.0023640972 -0.050383127 -212.26696 0 1109000 -212.26696 -212.26696 0.019441492 0.017762467 0.019013386 0.021548623 -212.26696 0 1109100 -212.26696 -212.26696 0.034267213 0.069068183 0.0057459124 0.027987543 -212.26696 0 1109200 -212.26696 -212.26696 0.00082933164 0.0010855074 0.00073651361 0.00066597388 -212.26696 0 1109300 -212.26696 -212.26696 0.00035762909 0.001021887 -0.0010657689 0.0011167692 -212.26696 0 1109400 -212.26696 -212.26696 2.233485e-06 2.1865473e-06 2.2466546e-06 2.267253e-06 -212.26696 0 1109500 -212.26696 -212.26696 7.2589681e-10 -3.9982364e-09 2.0622157e-09 4.1137111e-09 -212.26696 0 1109522 -212.26696 -212.26696 -6.0756237e-09 -1.1431925e-08 2.0802338e-09 -8.8751803e-09 -212.26696 0 Loop time of 28.99 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.263868413 -212.26696064 -212.26696064 Force two-norm initial, final = 0.6239 4.59078e-11 Force max component initial, final = 0.575789 3.58115e-11 Final line search alpha, max atom move = 1 3.58115e-11 Iterations, force evaluations = 915 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.854 | 25.854 | 25.854 | 0.0 | 89.18 Neigh | 1.3337 | 1.3337 | 1.3337 | 0.0 | 4.60 Comm | 0.47603 | 0.47603 | 0.47603 | 0.0 | 1.64 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0020297 | 0.0020297 | 0.0020297 | 0.0 | 0.01 Other | | 1.324 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 146 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 : 1109522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109522 -212.33922 -212.33922 -27.350416 29.487369 52.730683 -164.2693 -212.33922 0 1109600 -212.34173 -212.34173 3.2434792 5.2347186 1.5865206 2.9091984 -212.34173 0 1109700 -212.34181 -212.34181 -0.78704452 0.22157264 -1.6954685 -0.88723765 -212.34181 0 1109800 -212.34181 -212.34181 -0.57387255 -0.42261002 -0.59842439 -0.70058324 -212.34181 0 1109900 -212.34181 -212.34181 0.2912445 0.88142707 0.17909811 -0.18679166 -212.34181 0 1110000 -212.34181 -212.34181 -0.012993463 -0.067611769 -0.018868867 0.047500247 -212.34181 0 1110100 -212.34181 -212.34181 0.0053067554 0.0031331759 -0.0047348446 0.017521935 -212.34181 0 1110200 -212.34181 -212.34181 -0.00020516396 -0.00027102362 -0.00013572131 -0.00020874696 -212.34181 0 1110300 -212.34181 -212.34181 -8.0180169e-07 3.9695726e-05 -2.3753397e-05 -1.8347735e-05 -212.34181 0 1110400 -212.34181 -212.34181 -2.3166007e-09 -5.0847278e-09 3.6438846e-09 -5.5089591e-09 -212.34181 0 1110431 -212.34181 -212.34181 7.0047768e-09 -5.2624541e-09 8.8523724e-09 1.7424412e-08 -212.34181 0 Loop time of 28.8952 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 = -212.339223715 -212.341814181 -212.341814181 Force two-norm initial, final = 0.560174 6.60406e-11 Force max component initial, final = 0.514704 5.46106e-11 Final line search alpha, max atom move = 1 5.46106e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.087 | 26.087 | 26.087 | 0.0 | 90.28 Neigh | 1.2139 | 1.2139 | 1.2139 | 0.0 | 4.20 Comm | 0.42708 | 0.42708 | 0.42708 | 0.0 | 1.48 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.01 Other | | 1.164 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 142 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 : 1110431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110431 -212.40373 -212.40373 -25.001827 7.4911514 60.189226 -142.68586 -212.40373 0 1110500 -212.40562 -212.40562 -16.777113 -12.851156 -19.950549 -17.529635 -212.40562 0 1110600 -212.40567 -212.40567 -1.2335131 -1.2630988 -1.4835701 -0.95387042 -212.40567 0 1110700 -212.40568 -212.40568 0.53694259 0.6785228 0.278972 0.65333297 -212.40568 0 1110800 -212.40568 -212.40568 0.093410042 0.068323631 0.16791474 0.043991756 -212.40568 0 1110900 -212.40568 -212.40568 -0.021947609 -0.013785421 0.10016671 -0.15222412 -212.40568 0 1111000 -212.40568 -212.40568 -0.015505732 -0.0029257246 -0.018546896 -0.025044575 -212.40568 0 1111100 -212.40568 -212.40568 -0.00039239342 0.0046002109 -0.0057830552 5.6641018e-06 -212.40568 0 1111158 -212.40568 -212.40568 -0.00031756441 0.00074386059 0.00065422142 -0.0023507752 -212.40568 0 Loop time of 22.8731 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.403729693 -212.405677629 -212.405677629 Force two-norm initial, final = 0.495413 8.1645e-06 Force max component initial, final = 0.446983 7.36596e-06 Final line search alpha, max atom move = 1 7.36596e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.625 | 20.625 | 20.625 | 0.0 | 90.17 Neigh | 0.68628 | 0.68628 | 0.68628 | 0.0 | 3.00 Comm | 0.52934 | 0.52934 | 0.52934 | 0.0 | 2.31 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.09 Modify | 0.017989 | 0.017989 | 0.017989 | 0.0 | 0.08 Other | | 0.9936 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1111158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111158 -212.45398 -212.45398 -16.318443 -13.237819 67.378472 -103.09598 -212.45398 0 1111200 -212.45504 -212.45504 -4.9015312 -5.6604477 -7.3748665 -1.6692794 -212.45504 0 1111300 -212.45511 -212.45511 0.54627938 0.77297864 1.7741268 -0.9082673 -212.45511 0 1111400 -212.45511 -212.45511 0.52328612 0.11175192 0.86351448 0.59459194 -212.45511 0 1111500 -212.45511 -212.45511 -0.24303208 -0.37453776 -0.13579672 -0.21876176 -212.45511 0 1111600 -212.45511 -212.45511 -0.051109467 -0.034769316 -0.052288999 -0.066270087 -212.45511 0 1111700 -212.45511 -212.45511 -0.023182033 -0.018197538 -0.014577772 -0.036770789 -212.45511 0 1111800 -212.45511 -212.45511 -0.024792027 -0.011625091 -0.014671248 -0.048079743 -212.45511 0 1111899 -212.45511 -212.45511 0.0010005127 -0.0021886028 0.0043248503 0.00086529057 -212.45511 0 Loop time of 23.1745 on 1 procs for 741 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.453978086 -212.455107649 -212.455107649 Force two-norm initial, final = 0.395262 2.18638e-05 Force max component initial, final = 0.322903 1.35408e-05 Final line search alpha, max atom move = 1 1.35408e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.218 | 21.218 | 21.218 | 0.0 | 91.56 Neigh | 0.47707 | 0.47707 | 0.47707 | 0.0 | 2.06 Comm | 0.52078 | 0.52078 | 0.52078 | 0.0 | 2.25 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.01 Other | | 0.9562 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1111899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111899 -212.48753 -212.48753 -11.847706 -38.693729 73.996807 -70.846196 -212.48753 0 1111900 -212.48761 -212.48761 11.686334 -0.96658363 13.716129 22.309455 -212.48761 0 1112000 -212.48808 -212.48808 0.52060188 0.33644826 0.17829025 1.0470671 -212.48808 0 1112100 -212.48809 -212.48809 0.087878056 -0.55884857 -0.15181442 0.97429716 -212.48809 0 1112200 -212.48809 -212.48809 -0.074572618 0.090025896 -0.12031838 -0.19342537 -212.48809 0 1112300 -212.48809 -212.48809 0.018458405 0.0066333081 0.028332396 0.020409512 -212.48809 0 1112400 -212.48809 -212.48809 -0.027232644 0.0098250427 -0.064111092 -0.027411883 -212.48809 0 1112500 -212.48809 -212.48809 -0.0028145609 0.00016665135 -0.003334759 -0.005275575 -212.48809 0 1112600 -212.48809 -212.48809 9.3051171e-05 0.00089607008 0.00069989977 -0.0013168163 -212.48809 0 1112700 -212.48809 -212.48809 1.7446032e-06 -1.558159e-05 5.9598317e-05 -3.8782917e-05 -212.48809 0 1112746 -212.48809 -212.48809 2.7058738e-06 5.8643938e-06 -2.4311133e-07 2.4963389e-06 -212.48809 0 Loop time of 26.1938 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 = -212.487533345 -212.488087612 -212.488087612 Force two-norm initial, final = 0.346687 2.67496e-08 Force max component initial, final = 0.231737 1.83673e-08 Final line search alpha, max atom move = 1 1.83673e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.193 | 24.193 | 24.193 | 0.0 | 92.36 Neigh | 0.64272 | 0.64272 | 0.64272 | 0.0 | 2.45 Comm | 0.36087 | 0.36087 | 0.36087 | 0.0 | 1.38 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.01 Other | | 0.9954 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1112746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112746 -212.50409 -212.50409 -1.7487614 -56.594654 81.601153 -30.252784 -212.50409 0 1112800 -212.50426 -212.50426 -1.2273273 -2.9010274 -0.4969544 -0.28400015 -212.50426 0 1112900 -212.50427 -212.50427 -1.1881288 -0.76128893 -1.3249842 -1.4781131 -212.50427 0 1113000 -212.50428 -212.50428 0.54418481 0.022094428 0.84292191 0.76753808 -212.50428 0 1113100 -212.50428 -212.50428 -0.020940715 -0.012962324 -0.032603143 -0.017256679 -212.50428 0 1113200 -212.50428 -212.50428 -0.019919891 -0.020082413 -0.0085182375 -0.031159022 -212.50428 0 1113300 -212.50428 -212.50428 -0.006069758 -0.0077706058 -0.015327605 0.0048889365 -212.50428 0 1113400 -212.50428 -212.50428 -0.012699604 -0.019373243 -0.016659584 -0.0020659851 -212.50428 0 1113490 -212.50428 -212.50428 -0.00013781683 0.0011311772 -0.0011096699 -0.00043495779 -212.50428 0 Loop time of 23.078 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.504092598 -212.504276023 -212.504276023 Force two-norm initial, final = 0.326064 1.33362e-05 Force max component initial, final = 0.255533 3.54317e-06 Final line search alpha, max atom move = 1 3.54317e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.062 | 21.062 | 21.062 | 0.0 | 91.27 Neigh | 0.67602 | 0.67602 | 0.67602 | 0.0 | 2.93 Comm | 0.36149 | 0.36149 | 0.36149 | 0.0 | 1.57 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.01 Other | | 0.9764 | | | 4.23 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: 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 = 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 : 1113490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113490 -212.50508 -212.50508 1.9732391 -76.456601 81.535811 0.84050714 -212.50508 0 1113500 -212.50518 -212.50518 -0.17337527 0.0036449858 -0.47316247 -0.050608334 -212.50518 0 1113600 -212.50518 -212.50518 0.10991769 0.050669594 0.12388339 0.1552001 -212.50518 0 1113700 -212.50518 -212.50518 -0.096422394 -0.17933027 -0.075798211 -0.034138702 -212.50518 0 1113800 -212.50518 -212.50518 -0.017469141 -0.077643516 0.01293535 0.012300742 -212.50518 0 1113900 -212.50518 -212.50518 0.00017567662 0.00025942274 -9.0730358e-05 0.00035833747 -212.50518 0 1114000 -212.50518 -212.50518 3.7202352e-05 5.5105854e-05 1.6694731e-05 3.9806471e-05 -212.50518 0 1114100 -212.50518 -212.50518 8.9988766e-08 1.5726907e-07 5.3366862e-08 5.9330368e-08 -212.50518 0 1114200 -212.50518 -212.50518 1.0489622e-09 9.000534e-10 1.1180413e-09 1.1287919e-09 -212.50518 0 1114208 -212.50518 -212.50518 1.0814763e-09 1.0113768e-09 1.27482e-09 9.5823198e-10 -212.50518 0 Loop time of 21.7747 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.505083017 -212.505177759 -212.505177759 Force two-norm initial, final = 0.35008 9.59327e-12 Force max component initial, final = 0.255326 3.99063e-12 Final line search alpha, max atom move = 1 3.99063e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.408 | 20.408 | 20.408 | 0.0 | 93.72 Neigh | 0.052481 | 0.052481 | 0.052481 | 0.0 | 0.24 Comm | 0.42761 | 0.42761 | 0.42761 | 0.0 | 1.96 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 0.8844 | | | 4.06 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 = 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 : 1114208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114208 -212.49351 -212.49351 -0.46476744 -95.828514 73.778784 20.655427 -212.49351 0 1114300 -212.49366 -212.49366 -0.49194826 -0.30945182 -0.69068197 -0.47571097 -212.49366 0 1114400 -212.49367 -212.49367 -0.14719023 -0.31853007 -0.087941952 -0.035098668 -212.49367 0 1114500 -212.49367 -212.49367 -0.20605204 -0.024724489 -0.30397182 -0.2894598 -212.49367 0 1114600 -212.49367 -212.49367 0.15258097 -0.063981305 0.15811494 0.36360928 -212.49367 0 1114700 -212.49367 -212.49367 0.0013187382 -0.020773176 0.0026566298 0.022072761 -212.49367 0 1114800 -212.49367 -212.49367 -3.3284958e-05 -0.00024851209 -0.00023127007 0.00037992728 -212.49367 0 1114842 -212.49367 -212.49367 0.00050337166 0.00081744711 0.001264626 -0.00057195814 -212.49367 0 Loop time of 19.319 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.493506541 -212.493667048 -212.493667048 Force two-norm initial, final = 0.384627 5.06826e-06 Force max component initial, final = 0.300087 3.9588e-06 Final line search alpha, max atom move = 1 3.9588e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.088 | 18.088 | 18.088 | 0.0 | 93.63 Neigh | 0.069161 | 0.069161 | 0.069161 | 0.0 | 0.36 Comm | 0.328 | 0.328 | 0.328 | 0.0 | 1.70 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.11 Other | | 0.8117 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1114842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114842 -212.47342 -212.47342 5.4816836 -97.828528 72.278972 41.994607 -212.47342 0 1114900 -212.47369 -212.47369 0.82012267 0.12049519 1.6685265 0.67134631 -212.47369 0 1115000 -212.4737 -212.4737 0.16333941 0.15318298 0.39661098 -0.059775744 -212.4737 0 1115100 -212.4737 -212.4737 0.088355444 0.11407962 0.14474581 0.0062408985 -212.4737 0 1115200 -212.4737 -212.4737 0.071922336 0.14124838 0.11091102 -0.03639239 -212.4737 0 1115300 -212.4737 -212.4737 -0.00010222154 -3.7203712e-05 -0.00062026054 0.00035079964 -212.4737 0 1115398 -212.4737 -212.4737 -7.7681128e-05 -6.8875802e-05 -0.00013536873 -2.8798853e-05 -212.4737 0 Loop time of 17.2842 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 = -212.473421248 -212.473700474 -212.473700474 Force two-norm initial, final = 0.404165 4.97968e-07 Force max component initial, final = 0.306351 4.23784e-07 Final line search alpha, max atom move = 1 4.23784e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 91.58 Neigh | 0.30588 | 0.30588 | 0.30588 | 0.0 | 1.77 Comm | 0.30771 | 0.30771 | 0.30771 | 0.0 | 1.78 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.841 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1115398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115398 -212.44897 -212.44897 6.5661372 -94.260943 64.646174 49.31318 -212.44897 0 1115400 -212.44908 -212.44908 5.5560948 8.8179337 4.1152585 3.7350922 -212.44908 0 1115500 -212.44932 -212.44932 -0.0010414776 -0.28355562 -0.15517377 0.43560496 -212.44932 0 1115600 -212.44932 -212.44932 -0.034057465 -0.16136159 -0.048682617 0.10787181 -212.44932 0 1115700 -212.44932 -212.44932 0.022140313 0.1048641 0.043626682 -0.082069842 -212.44932 0 1115800 -212.44932 -212.44932 -0.00056471736 0.05310353 -0.027347331 -0.027450351 -212.44932 0 1115900 -212.44932 -212.44932 0.025669596 0.089630921 -0.0018833838 -0.010738749 -212.44932 0 1116000 -212.44932 -212.44932 0.00014821469 0.0037491488 0.024008956 -0.027313461 -212.44932 0 1116100 -212.44932 -212.44932 -0.0022625983 -0.0028221271 -0.00090996749 -0.0030557004 -212.44932 0 1116200 -212.44932 -212.44932 5.7202502e-06 1.0501572e-05 2.5322598e-06 4.126919e-06 -212.44932 0 1116300 -212.44932 -212.44932 -6.2193769e-09 2.6304158e-10 7.5011886e-09 -2.6422361e-08 -212.44932 0 1116321 -212.44932 -212.44932 -3.3631732e-09 -4.5654245e-09 -8.6570097e-09 3.1329144e-09 -212.44932 0 Loop time of 28.546 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.448973507 -212.449320292 -212.449320292 Force two-norm initial, final = 0.391692 3.41566e-10 Force max component initial, final = 0.295189 8.19209e-11 Final line search alpha, max atom move = 0.5 4.09605e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.293 | 26.293 | 26.293 | 0.0 | 92.11 Neigh | 0.44344 | 0.44344 | 0.44344 | 0.0 | 1.55 Comm | 0.41128 | 0.41128 | 0.41128 | 0.0 | 1.44 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.07 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.08 Other | | 1.355 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1116321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116321 -212.42395 -212.42395 9.1295563 -83.083397 55.273636 55.19843 -212.42395 0 1116400 -212.4243 -212.4243 -0.02365523 0.68062587 -1.4021425 0.65055094 -212.4243 0 1116500 -212.4243 -212.4243 0.080142904 0.32725077 0.16334706 -0.25016912 -212.4243 0 1116600 -212.4243 -212.4243 0.22729829 0.20825595 0.40025941 0.073379517 -212.4243 0 1116700 -212.4243 -212.4243 0.13687695 0.13013405 0.032646968 0.24784984 -212.4243 0 1116759 -212.4243 -212.4243 0.024719425 0.027455052 0.03309237 0.013610852 -212.4243 0 Loop time of 13.8434 on 1 procs for 438 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.423951509 -212.424303161 -212.424303161 Force two-norm initial, final = 0.359325 0.000147855 Force max component initial, final = 0.260195 0.000103618 Final line search alpha, max atom move = 1 0.000103618 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.422 | 12.422 | 12.422 | 0.0 | 89.73 Neigh | 0.49763 | 0.49763 | 0.49763 | 0.0 | 3.59 Comm | 0.2557 | 0.2557 | 0.2557 | 0.0 | 1.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Other | | 0.667 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1116759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116759 -212.40136 -212.40136 8.5914815 -69.630028 44.326921 51.077552 -212.40136 0 1116800 -212.40162 -212.40162 -1.5405052 -0.72941405 -0.82116838 -3.070933 -212.40162 0 1116900 -212.40164 -212.40164 -0.032255973 0.052430574 -0.086744961 -0.062453533 -212.40164 0 1117000 -212.40164 -212.40164 0.34491501 0.38096051 0.39661642 0.2571681 -212.40164 0 1117100 -212.40164 -212.40164 -0.041129279 0.053144426 -0.046369689 -0.13016257 -212.40164 0 1117200 -212.40164 -212.40164 4.3273887e-05 -4.006938e-05 0.00047736184 -0.0003074708 -212.40164 0 1117300 -212.40164 -212.40164 2.581517e-05 5.330137e-06 5.9032368e-05 1.3083005e-05 -212.40164 0 1117400 -212.40164 -212.40164 8.1806955e-08 -1.2869076e-07 -1.9933614e-08 3.9404524e-07 -212.40164 0 1117500 -212.40164 -212.40164 -3.6487318e-09 3.0747754e-08 -3.8558455e-08 -3.1354947e-09 -212.40164 0 1117600 -212.40164 -212.40164 -2.5185604e-08 -1.1814833e-08 -1.8891645e-08 -4.4850333e-08 -212.40164 0 1117700 -212.40164 -212.40164 -6.6040145e-10 -4.042009e-10 -8.6211955e-10 -7.1488391e-10 -212.40164 0 1117716 -212.40164 -212.40164 -3.2884204e-09 -5.705073e-09 9.7651252e-10 -5.1367006e-09 -212.40164 0 Loop time of 29.3863 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 = -212.40135684 -212.401637139 -212.401637139 Force two-norm initial, final = 0.306113 2.42834e-11 Force max component initial, final = 0.218075 1.78736e-11 Final line search alpha, max atom move = 1 1.78736e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.024 | 27.024 | 27.024 | 0.0 | 91.96 Neigh | 0.35513 | 0.35513 | 0.35513 | 0.0 | 1.21 Comm | 0.47803 | 0.47803 | 0.47803 | 0.0 | 1.63 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.018428 | 0.018428 | 0.018428 | 0.0 | 0.06 Other | | 1.51 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1117716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117716 -212.3836 -212.3836 6.1679335 -51.706737 32.569513 37.641025 -212.3836 0 1117800 -212.38376 -212.38376 -0.56635908 -1.1779395 -1.0432102 0.52207245 -212.38376 0 1117900 -212.38376 -212.38376 -0.33189918 -0.71205237 -0.64092983 0.35728465 -212.38376 0 1118000 -212.38376 -212.38376 -0.29058365 -0.6682414 -0.32260555 0.119096 -212.38376 0 1118100 -212.38376 -212.38376 -0.19033514 -0.85894328 -0.33618885 0.62412672 -212.38376 0 1118200 -212.38376 -212.38376 -0.043998063 -0.20629135 0.144596 -0.070298843 -212.38376 0 1118300 -212.38376 -212.38376 0.10257011 0.059636639 0.18608359 0.061990091 -212.38376 0 1118400 -212.38376 -212.38376 -0.021617034 -0.033943242 -0.038989492 0.0080816332 -212.38376 0 1118500 -212.38376 -212.38376 0.0001182074 -0.0016325837 0.0018689956 0.00011821021 -212.38376 0 1118503 -212.38376 -212.38376 -0.0019571137 -0.0068966285 -0.0074054167 0.0084307042 -212.38376 0 Loop time of 23.943 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 = -212.383599616 -212.383764266 -212.383764266 Force two-norm initial, final = 0.226547 4.13414e-05 Force max component initial, final = 0.16195 2.64039e-05 Final line search alpha, max atom move = 1 2.64039e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.233 | 22.233 | 22.233 | 0.0 | 92.86 Neigh | 0.32175 | 0.32175 | 0.32175 | 0.0 | 1.34 Comm | 0.38511 | 0.38511 | 0.38511 | 0.0 | 1.61 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.09 Other | | 0.981 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1118503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118503 -212.37246 -212.37246 5.6252284 -26.915302 18.495188 25.295799 -212.37246 0 1118600 -212.37253 -212.37253 0.088610164 -0.70135129 0.79542714 0.17175465 -212.37253 0 1118700 -212.37253 -212.37253 0.036308414 -0.099301871 0.068260853 0.13996626 -212.37253 0 1118800 -212.37253 -212.37253 0.050734912 -0.012279804 0.08358255 0.08090199 -212.37253 0 1118900 -212.37253 -212.37253 0.0040304298 -0.0087835 -0.032686948 0.053561738 -212.37253 0 1119000 -212.37253 -212.37253 2.5475249e-05 0.00035963451 -0.00020686976 -7.6339005e-05 -212.37253 0 1119053 -212.37253 -212.37253 -0.00077642323 0.00070357884 -1.1813468e-06 -0.0030316672 -212.37253 0 Loop time of 16.9999 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.372463545 -212.372530984 -212.372530984 Force two-norm initial, final = 0.130641 9.84704e-06 Force max component initial, final = 0.0843042 9.49547e-06 Final line search alpha, max atom move = 1 9.49547e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.772 | 15.772 | 15.772 | 0.0 | 92.78 Neigh | 0.35029 | 0.35029 | 0.35029 | 0.0 | 2.06 Comm | 0.1967 | 0.1967 | 0.1967 | 0.0 | 1.16 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.13 Other | | 0.6589 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119053 -212.36907 -212.36907 1.790654 -7.4427906 5.7605804 7.0541722 -212.36907 0 1119100 -212.36907 -212.36907 -0.32189743 -0.64800908 -0.28708112 -0.030602079 -212.36907 0 1119200 -212.36907 -212.36907 -0.054832401 -0.038998734 -0.15742757 0.031929098 -212.36907 0 1119300 -212.36908 -212.36908 -0.079307846 -0.074341795 -0.17354943 0.0099676917 -212.36908 0 1119400 -212.36908 -212.36908 -0.11109092 0.083974696 -0.14565277 -0.27159468 -212.36908 0 1119500 -212.36908 -212.36908 -0.0030661074 0.00082096424 -0.0025048475 -0.0075144388 -212.36908 0 1119600 -212.36908 -212.36908 1.6679268e-07 -8.1215288e-06 1.3583127e-06 7.2635942e-06 -212.36908 0 1119643 -212.36908 -212.36908 -8.490356e-06 -1.0102239e-05 -4.2066901e-06 -1.1162139e-05 -212.36908 0 Loop time of 18.0634 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 = -212.369065464 -212.369075277 -212.369075277 Force two-norm initial, final = 0.0374808 5.1021e-08 Force max component initial, final = 0.0233133 3.49632e-08 Final line search alpha, max atom move = 1 3.49632e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.996 | 16.996 | 16.996 | 0.0 | 94.09 Neigh | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.70 Comm | 0.28752 | 0.28752 | 0.28752 | 0.0 | 1.59 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.652 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119643 -212.37357 -212.37357 -1.243902 9.4907816 -7.3318975 -5.8905902 -212.37357 0 1119700 -212.37358 -212.37358 -0.70337869 -1.1469182 -1.0394475 0.076229616 -212.37358 0 1119800 -212.37358 -212.37358 -0.10835109 -0.15865197 0.059770817 -0.22617211 -212.37358 0 1119900 -212.37358 -212.37358 -0.22878268 -0.20556677 -0.46696757 -0.013813694 -212.37358 0 1120000 -212.37358 -212.37358 -0.35517117 -0.35659324 -0.38608588 -0.3228344 -212.37358 0 1120100 -212.37358 -212.37358 0.030295801 0.044180853 0.041471552 0.0052349989 -212.37358 0 1120200 -212.37358 -212.37358 -0.00041037697 0.00017199227 -0.00039113513 -0.0010119881 -212.37358 0 1120300 -212.37358 -212.37358 0.00017785388 0.0003303066 -0.00041843996 0.000621695 -212.37358 0 1120400 -212.37358 -212.37358 -0.0001274141 -0.00011944748 -0.00015868518 -0.00010410962 -212.37358 0 1120500 -212.37358 -212.37358 2.3310745e-07 1.8950626e-06 1.3479602e-06 -2.5437005e-06 -212.37358 0 1120600 -212.37358 -212.37358 7.5184586e-08 1.093902e-07 8.8828732e-08 2.7334826e-08 -212.37358 0 1120700 -212.37358 -212.37358 4.0941389e-09 6.5221591e-09 1.9660633e-09 3.7941942e-09 -212.37358 0 1120791 -212.37358 -212.37358 2.8841303e-09 -2.2164646e-09 2.0917728e-09 8.7770829e-09 -212.37358 0 Loop time of 34.835 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 = -212.373571515 -212.373583051 -212.373583051 Force two-norm initial, final = 0.0425345 2.94168e-11 Force max component initial, final = 0.0297286 2.74932e-11 Final line search alpha, max atom move = 1 2.74932e-11 Iterations, force evaluations = 1148 2295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.727 | 32.727 | 32.727 | 0.0 | 93.95 Neigh | 0.048206 | 0.048206 | 0.048206 | 0.0 | 0.14 Comm | 0.58305 | 0.58305 | 0.58305 | 0.0 | 1.67 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0025129 | 0.0025129 | 0.0025129 | 0.0 | 0.01 Other | | 1.474 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120791 -212.38567 -212.38567 -6.8940045 28.71302 -21.6303 -27.764733 -212.38567 0 1120800 -212.38572 -212.38572 0.63670645 -2.8104731 6.4841301 -1.7635376 -212.38572 0 1120900 -212.38575 -212.38575 -0.47020828 -0.1956995 -1.3358984 0.1209731 -212.38575 0 1121000 -212.38575 -212.38575 -0.27953215 -0.28248232 -0.076825572 -0.47928856 -212.38575 0 1121100 -212.38575 -212.38575 0.048857879 -0.12588406 -0.10451657 0.37697426 -212.38575 0 1121200 -212.38575 -212.38575 0.011467378 0.0038794563 0.018543177 0.0119795 -212.38575 0 1121300 -212.38575 -212.38575 -0.00012388603 3.1144623e-05 -0.001020685 0.00061788227 -212.38575 0 1121346 -212.38575 -212.38575 0.0003809517 0.00038971883 -8.1399706e-05 0.00083453599 -212.38575 0 Loop time of 17.2098 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.385671983 -212.385750662 -212.385750662 Force two-norm initial, final = 0.143515 2.96232e-06 Force max component initial, final = 0.0899389 2.61414e-06 Final line search alpha, max atom move = 1 2.61414e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.887 | 15.887 | 15.887 | 0.0 | 92.32 Neigh | 0.25354 | 0.25354 | 0.25354 | 0.0 | 1.47 Comm | 0.1977 | 0.1977 | 0.1977 | 0.0 | 1.15 Output | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.12 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.01 Other | | 0.8493 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1121346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121346 -212.40427 -212.40427 -7.3196396 50.536332 -34.119735 -38.375516 -212.40427 0 1121400 -212.40444 -212.40444 0.2393494 0.78474214 3.2263676 -3.2930616 -212.40444 0 1121500 -212.40444 -212.40444 -0.015767079 0.064933708 -0.14230488 0.030069937 -212.40444 0 1121600 -212.40444 -212.40444 -0.031370277 -0.020230168 -0.031321246 -0.042559417 -212.40444 0 1121700 -212.40444 -212.40444 -0.0010096054 -0.00090671719 -0.0013378014 -0.00078429776 -212.40444 0 1121800 -212.40444 -212.40444 -5.9888841e-05 0.00020848228 -9.3194999e-05 -0.0002949538 -212.40444 0 1121900 -212.40444 -212.40444 -1.8676846e-06 -6.9750513e-07 -6.5959405e-06 1.6903918e-06 -212.40444 0 1122000 -212.40444 -212.40444 1.052283e-06 1.5598671e-06 6.9043296e-07 9.0654905e-07 -212.40444 0 1122100 -212.40444 -212.40444 -1.3910215e-10 1.6447952e-09 -5.8183608e-09 3.7562591e-09 -212.40444 0 1122200 -212.40444 -212.40444 1.9839202e-09 3.52767e-09 -1.5085159e-09 3.9326066e-09 -212.40444 0 1122300 -212.40444 -212.40444 -9.3359618e-11 -4.5010936e-10 3.8192559e-10 -2.1189508e-10 -212.40444 0 1122334 -212.40444 -212.40444 -4.8927662e-10 5.6484221e-11 -1.0637287e-09 -4.6058537e-10 -212.40444 0 Loop time of 30.4925 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 = -212.404269268 -212.404441003 -212.404441003 Force two-norm initial, final = 0.227444 3.98715e-12 Force max component initial, final = 0.158289 3.33209e-12 Final line search alpha, max atom move = 1 3.33209e-12 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.569 | 28.569 | 28.569 | 0.0 | 93.69 Neigh | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.57 Comm | 0.39521 | 0.39521 | 0.39521 | 0.0 | 1.30 Output | 0.041269 | 0.041269 | 0.041269 | 0.0 | 0.14 Modify | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.01 Other | | 1.311 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 1122334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122334 -212.42753 -212.42753 -10.807839 66.923852 -46.630824 -52.716544 -212.42753 0 1122400 -212.42781 -212.42781 0.49315342 0.045529576 2.5721561 -1.1382254 -212.42781 0 1122500 -212.42782 -212.42782 0.5642623 -0.69827076 0.919761 1.4712966 -212.42782 0 1122600 -212.42782 -212.42782 -0.12397781 -0.028270378 0.061877625 -0.40554067 -212.42782 0 1122700 -212.42782 -212.42782 -0.053286475 -0.027710339 -0.088007388 -0.044141699 -212.42782 0 1122800 -212.42782 -212.42782 -0.051224522 -0.046894962 -0.082307334 -0.024471271 -212.42782 0 1122900 -212.42782 -212.42782 -0.030879795 -0.084124107 0.026902749 -0.035418028 -212.42782 0 1123000 -212.42782 -212.42782 -0.01468036 0.0020456858 -0.0205165 -0.025570266 -212.42782 0 1123100 -212.42782 -212.42782 0.00012842815 -0.0020284459 0.0020650301 0.00034870016 -212.42782 0 1123200 -212.42782 -212.42782 -2.0874666e-06 -3.4026867e-06 -6.8453004e-08 -2.7912601e-06 -212.42782 0 1123258 -212.42782 -212.42782 1.1332143e-06 5.8420679e-07 1.7715514e-06 1.0438847e-06 -212.42782 0 Loop time of 28.6468 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 = -212.427532783 -212.427822631 -212.427822631 Force two-norm initial, final = 0.306265 6.94037e-09 Force max component initial, final = 0.209607 5.54923e-09 Final line search alpha, max atom move = 1 5.54923e-09 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.253 | 26.253 | 26.253 | 0.0 | 91.64 Neigh | 0.63936 | 0.63936 | 0.63936 | 0.0 | 2.23 Comm | 0.51963 | 0.51963 | 0.51963 | 0.0 | 1.81 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.01 Other | | 1.233 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1123258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123258 -212.45298 -212.45298 -10.863188 79.868081 -57.467654 -54.989991 -212.45298 0 1123300 -212.45332 -212.45332 -0.26165982 0.033862609 0.38562138 -1.2044634 -212.45332 0 1123400 -212.45333 -212.45333 -0.87033741 0.17460263 -3.009926 0.22431111 -212.45333 0 1123500 -212.45334 -212.45334 -0.13847569 -0.30708158 0.27490763 -0.38325312 -212.45334 0 1123600 -212.45334 -212.45334 0.054551166 -0.27967766 0.38514057 0.058190578 -212.45334 0 1123700 -212.45334 -212.45334 0.1439723 0.11925092 0.15385631 0.15880968 -212.45334 0 1123800 -212.45334 -212.45334 -0.0016007072 0.0044962776 -0.0072446351 -0.0020537641 -212.45334 0 1123900 -212.45334 -212.45334 0.00084913618 0.00045400149 -0.0017957623 0.0038891694 -212.45334 0 1124000 -212.45334 -212.45334 7.1038585e-05 -0.0011365959 0.00075748702 0.00059222463 -212.45334 0 1124100 -212.45334 -212.45334 9.9147013e-07 1.1847576e-06 1.1522482e-06 6.3740461e-07 -212.45334 0 1124167 -212.45334 -212.45334 1.2581842e-09 4.8239547e-09 3.5108953e-09 -4.5602975e-09 -212.45334 0 Loop time of 28.0299 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 = -212.452984352 -212.453338817 -212.453338817 Force two-norm initial, final = 0.355137 4.00819e-11 Force max component initial, final = 0.250132 1.51016e-11 Final line search alpha, max atom move = 1 1.51016e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.03 | 26.03 | 26.03 | 0.0 | 92.87 Neigh | 0.48458 | 0.48458 | 0.48458 | 0.0 | 1.73 Comm | 0.32044 | 0.32044 | 0.32044 | 0.0 | 1.14 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.022251 | 0.022251 | 0.022251 | 0.0 | 0.08 Other | | 1.172 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124167 -212.47741 -212.47741 -9.1779789 90.72425 -66.029018 -52.229169 -212.47741 0 1124200 -212.47773 -212.47773 4.8664562 4.2963328 2.4169746 7.8860612 -212.47773 0 1124300 -212.47776 -212.47776 -0.08387275 -0.24009677 -0.097043861 0.085522381 -212.47776 0 1124400 -212.47776 -212.47776 -0.11284377 -0.18911462 -0.16319123 0.013774556 -212.47776 0 1124500 -212.47776 -212.47776 0.065321208 0.043945741 0.056618254 0.09539963 -212.47776 0 1124600 -212.47776 -212.47776 0.005530162 0.0051567204 0.012403909 -0.00097014324 -212.47776 0 1124700 -212.47776 -212.47776 0.00093986794 -0.00017222291 -0.0033394143 0.006331241 -212.47776 0 1124800 -212.47776 -212.47776 -0.0007355431 -0.0024434 -0.00034426712 0.00058103783 -212.47776 0 1124900 -212.47776 -212.47776 2.6251218e-05 0.0015386272 0.0014097748 -0.0028696483 -212.47776 0 1125000 -212.47776 -212.47776 1.6263854e-06 1.7762812e-06 1.4274447e-06 1.6754302e-06 -212.47776 0 1125100 -212.47776 -212.47776 -6.0372395e-09 -5.5265751e-08 -8.4891268e-09 4.5643159e-08 -212.47776 0 1125200 -212.47776 -212.47776 -1.0271829e-09 -5.5929422e-10 -1.0390164e-09 -1.4832381e-09 -212.47776 0 Loop time of 32.9585 on 1 procs for 1033 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 = -212.477410243 -212.477760534 -212.477760534 Force two-norm initial, final = 0.389347 8.14205e-12 Force max component initial, final = 0.284111 4.64535e-12 Final line search alpha, max atom move = 1 4.64535e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.356 | 30.356 | 30.356 | 0.0 | 92.10 Neigh | 0.46071 | 0.46071 | 0.46071 | 0.0 | 1.40 Comm | 0.58615 | 0.58615 | 0.58615 | 0.0 | 1.78 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022646 | 0.022646 | 0.022646 | 0.0 | 0.07 Other | | 1.533 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1125200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125200 -212.497 -212.497 -11.35314 90.131135 -75.876824 -48.31373 -212.497 0 1125300 -212.49729 -212.49729 0.26622686 0.4978426 0.20573915 0.095098837 -212.49729 0 1125400 -212.49729 -212.49729 0.031507394 0.077785419 0.020486264 -0.0037494996 -212.49729 0 1125500 -212.49729 -212.49729 0.022093124 0.042689092 0.0025836402 0.021006642 -212.49729 0 1125600 -212.49729 -212.49729 -9.5789023e-05 -0.0014435176 -0.0015341459 0.0026902965 -212.49729 0 1125700 -212.49729 -212.49729 -2.6397933e-06 3.2892106e-06 5.2245901e-06 -1.6433181e-05 -212.49729 0 1125701 -212.49729 -212.49729 2.4830537e-06 2.8743708e-06 2.9790941e-06 1.5956962e-06 -212.49729 0 Loop time of 16.4418 on 1 procs for 501 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.497004677 -212.497294781 -212.497294781 Force two-norm initial, final = 0.399891 1.45199e-08 Force max component initial, final = 0.282237 9.33125e-09 Final line search alpha, max atom move = 1 9.33125e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.162 | 15.162 | 15.162 | 0.0 | 92.22 Neigh | 0.39117 | 0.39117 | 0.39117 | 0.0 | 2.38 Comm | 0.3082 | 0.3082 | 0.3082 | 0.0 | 1.87 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.01 Other | | 0.5791 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 43 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 : 1125701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125701 -212.50767 -212.50767 -3.9966395 90.526816 -77.668405 -24.848329 -212.50767 0 1125800 -212.50783 -212.50783 -0.018659368 0.67295332 -0.065308755 -0.66362267 -212.50783 0 1125900 -212.50783 -212.50783 0.35712371 0.28819756 0.80418564 -0.021012084 -212.50783 0 1126000 -212.50783 -212.50783 0.2603089 0.60316692 0.19930684 -0.021547056 -212.50783 0 1126100 -212.50783 -212.50783 0.08419106 0.0021364093 0.49443188 -0.24399511 -212.50783 0 1126200 -212.50783 -212.50783 -0.010058742 -0.049900045 0.017003044 0.0027207759 -212.50783 0 1126300 -212.50783 -212.50783 -0.093451182 -0.14679549 -0.037199102 -0.096358951 -212.50783 0 1126400 -212.50783 -212.50783 0.016637372 -0.0091287622 0.028500354 0.030540524 -212.50783 0 1126500 -212.50783 -212.50783 0.0056950759 0.038581494 -0.0095800235 -0.011916243 -212.50783 0 1126600 -212.50783 -212.50783 -0.0045886725 0.0022044355 -0.0073200558 -0.0086503972 -212.50783 0 1126689 -212.50783 -212.50783 -0.0096433475 -0.012942144 -0.015728155 -0.0002597434 -212.50783 0 Loop time of 30.4183 on 1 procs for 988 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 = -212.507669684 -212.507832568 -212.507832568 Force two-norm initial, final = 0.381873 6.4432e-05 Force max component initial, final = 0.283456 4.92638e-05 Final line search alpha, max atom move = 1 4.92638e-05 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.179 | 28.179 | 28.179 | 0.0 | 92.64 Neigh | 0.30914 | 0.30914 | 0.30914 | 0.0 | 1.02 Comm | 0.62531 | 0.62531 | 0.62531 | 0.0 | 2.06 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0021286 | 0.0021286 | 0.0021286 | 0.0 | 0.01 Other | | 1.303 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126689 -212.50557 -212.50557 2.1471241 79.34258 -79.49014 6.5889327 -212.50557 0 1126700 -212.50566 -212.50566 -0.18055413 -0.14156248 -0.28508479 -0.11501512 -212.50566 0 1126800 -212.50567 -212.50567 -0.30372406 0.17399867 -1.1377247 0.05255387 -212.50567 0 1126900 -212.50567 -212.50567 -0.1442965 -0.15537193 -0.084786793 -0.19273077 -212.50567 0 1127000 -212.50567 -212.50567 -0.23559043 -0.096981667 -0.22495447 -0.38483516 -212.50567 0 1127100 -212.50567 -212.50567 0.0095182636 0.030559153 0.0040195282 -0.0060238903 -212.50567 0 1127174 -212.50567 -212.50567 0.0081465558 0.0070737827 0.012191367 0.0051745177 -212.50567 0 Loop time of 14.6026 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 = -212.505565304 -212.505666216 -212.505666216 Force two-norm initial, final = 0.352338 6.27369e-05 Force max component initial, final = 0.24889 3.81864e-05 Final line search alpha, max atom move = 1 3.81864e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.848 | 13.848 | 13.848 | 0.0 | 94.83 Neigh | 0.011471 | 0.011471 | 0.011471 | 0.0 | 0.08 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 1.04 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.5902 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127174 -212.48768 -212.48768 8.4523675 62.740603 -79.335386 41.951886 -212.48768 0 1127200 -212.48789 -212.48789 -0.19059358 0.0069887328 -1.1592137 0.5804442 -212.48789 0 1127300 -212.48791 -212.48791 0.8599331 0.69620682 0.9520964 0.9314961 -212.48791 0 1127400 -212.48791 -212.48791 -0.3653438 -0.46661859 0.57790003 -1.2073128 -212.48791 0 1127500 -212.48791 -212.48791 0.0097699238 0.0016329338 0.13690957 -0.10923273 -212.48791 0 1127600 -212.48791 -212.48791 -0.00096958179 -0.0078505297 -0.019817123 0.024758907 -212.48791 0 1127700 -212.48791 -212.48791 -0.040971295 -0.039827667 -0.050967982 -0.032118235 -212.48791 0 1127800 -212.48791 -212.48791 -0.0035821589 -0.0055764622 -0.0070678355 0.001897821 -212.48791 0 1127900 -212.48791 -212.48791 0.00041864432 0.00039682629 0.00038084987 0.00047825679 -212.48791 0 1128000 -212.48791 -212.48791 -6.9894999e-06 -3.6467574e-05 -1.1727978e-05 2.7227052e-05 -212.48791 0 1128100 -212.48791 -212.48791 3.5225914e-08 -1.7838834e-08 2.3888712e-09 1.211277e-07 -212.48791 0 1128200 -212.48791 -212.48791 2.9139934e-09 -1.2129314e-09 2.4587955e-09 7.4961161e-09 -212.48791 0 1128222 -212.48791 -212.48791 3.1358128e-08 5.6360413e-09 4.1730771e-08 4.6707571e-08 -212.48791 0 Loop time of 31.7989 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.487677164 -212.487912123 -212.487912123 Force two-norm initial, final = 0.344073 1.99916e-10 Force max component initial, final = 0.248409 1.46236e-10 Final line search alpha, max atom move = 1 1.46236e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.73 | 29.73 | 29.73 | 0.0 | 93.49 Neigh | 0.068721 | 0.068721 | 0.068721 | 0.0 | 0.22 Comm | 0.46672 | 0.46672 | 0.46672 | 0.0 | 1.47 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.07 Other | | 1.51 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1128222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128222 -212.45266 -212.45266 13.778103 39.496781 -75.435195 77.272723 -212.45266 0 1128300 -212.45325 -212.45325 1.4071093 0.74367071 -0.0040626721 3.48172 -212.45325 0 1128400 -212.45328 -212.45328 -0.31011303 0.21289475 -0.34030509 -0.80292875 -212.45328 0 1128500 -212.45328 -212.45328 -0.27092733 -0.19580299 -0.16744359 -0.4495354 -212.45328 0 1128600 -212.45328 -212.45328 -0.020249067 -0.020150247 -0.029343723 -0.01125323 -212.45328 0 1128700 -212.45328 -212.45328 -0.079859126 -0.13787525 -0.039562214 -0.062139913 -212.45328 0 1128800 -212.45328 -212.45328 -5.8910962e-05 7.326286e-05 -6.9328188e-05 -0.00018066756 -212.45328 0 1128900 -212.45328 -212.45328 -1.520143e-06 4.1684133e-06 -2.1988647e-05 1.3259805e-05 -212.45328 0 1128966 -212.45328 -212.45328 2.4576452e-08 -1.0963126e-06 6.7117794e-07 4.9886405e-07 -212.45328 0 Loop time of 23.2435 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.452661044 -212.453279 -212.453279 Force two-norm initial, final = 0.364248 7.77962e-09 Force max component initial, final = 0.241962 3.43259e-09 Final line search alpha, max atom move = 1 3.43259e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.328 | 21.328 | 21.328 | 0.0 | 91.76 Neigh | 0.49278 | 0.49278 | 0.49278 | 0.0 | 2.12 Comm | 0.4074 | 0.4074 | 0.4074 | 0.0 | 1.75 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.09 Other | | 0.9928 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1128966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128966 -212.40093 -212.40093 24.173217 18.852625 -67.988042 121.65507 -212.40093 0 1129000 -212.40213 -212.40213 6.3268867 12.626282 1.1614768 5.1929017 -212.40213 0 1129100 -212.40224 -212.40224 -0.23848208 -0.33756202 -0.22115731 -0.15672691 -212.40224 0 1129200 -212.40224 -212.40224 -0.36082128 -0.33106536 -0.1644693 -0.58692917 -212.40224 0 1129300 -212.40225 -212.40225 -0.35830733 -0.078065403 -0.39904422 -0.59781237 -212.40225 0 1129400 -212.40225 -212.40225 -0.043477423 -0.043742088 0.052740681 -0.13943086 -212.40225 0 1129500 -212.40225 -212.40225 0.056901961 0.028428522 0.050325561 0.091951801 -212.40225 0 1129600 -212.40225 -212.40225 -0.02531004 -0.055683598 0.026135022 -0.046381545 -212.40225 0 1129700 -212.40225 -212.40225 0.0040180819 0.0030307092 0.0049029225 0.0041206141 -212.40225 0 1129710 -212.40225 -212.40225 0.00013670597 -0.0041552937 0.0043375089 0.0002279027 -212.40225 0 Loop time of 23.1477 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 = -212.400932679 -212.40224654 -212.40224654 Force two-norm initial, final = 0.448016 2.28684e-05 Force max component initial, final = 0.380967 1.35884e-05 Final line search alpha, max atom move = 1 1.35884e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.389 | 21.389 | 21.389 | 0.0 | 92.40 Neigh | 0.45262 | 0.45262 | 0.45262 | 0.0 | 1.96 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 0.96 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.01 Other | | 1.082 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129710 -212.33489 -212.33489 29.521817 -7.3630143 -60.159391 156.08786 -212.33489 0 1129800 -212.33696 -212.33696 0.35068907 3.9940755 -4.7536735 1.8116652 -212.33696 0 1129900 -212.337 -212.337 -0.38141498 -0.53415747 -0.11292062 -0.49716685 -212.337 0 1130000 -212.337 -212.337 0.29596255 0.98731079 -0.44065202 0.34122888 -212.337 0 1130100 -212.337 -212.337 0.020089472 0.053990058 -0.03958581 0.045864168 -212.337 0 1130200 -212.337 -212.337 -0.087799656 -0.25111664 -0.066358928 0.054076603 -212.337 0 1130300 -212.337 -212.337 -0.014666742 -0.032850168 -0.012262695 0.0011126382 -212.337 0 1130400 -212.337 -212.337 0.010519654 0.008558588 0.010992176 0.012008197 -212.337 0 1130500 -212.337 -212.337 -0.00027760605 -0.00027547784 -0.00020110883 -0.00035623147 -212.337 0 1130528 -212.337 -212.337 -1.0734265e-05 -4.0288162e-06 -3.2397831e-06 -2.4934197e-05 -212.337 0 Loop time of 25.9412 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 = -212.334892855 -212.337002079 -212.337002079 Force two-norm initial, final = 0.535016 1.36495e-07 Force max component initial, final = 0.488867 7.8075e-08 Final line search alpha, max atom move = 1 7.8075e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.66 | 23.66 | 23.66 | 0.0 | 91.21 Neigh | 0.9352 | 0.9352 | 0.9352 | 0.0 | 3.61 Comm | 0.3982 | 0.3982 | 0.3982 | 0.0 | 1.54 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0018427 | 0.0018427 | 0.0018427 | 0.0 | 0.01 Other | | 0.9453 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1130528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130528 -212.25832 -212.25832 31.425403 -32.32516 -51.775933 178.3773 -212.25832 0 1130600 -212.26104 -212.26104 0.80737765 0.44629852 0.39678898 1.5790454 -212.26104 0 1130700 -212.26114 -212.26114 -0.35735023 0.0050030811 -0.39422468 -0.68282911 -212.26114 0 1130800 -212.26114 -212.26114 -0.09978802 0.27468099 -0.74889987 0.17485483 -212.26114 0 1130900 -212.26114 -212.26114 0.014533887 0.0245737 -0.14329249 0.16232045 -212.26114 0 1131000 -212.26114 -212.26114 0.016561202 0.0073007051 0.067708405 -0.025325504 -212.26114 0 1131100 -212.26114 -212.26114 -0.0034373848 -0.0028692596 0.00075091395 -0.0081938088 -212.26114 0 1131200 -212.26114 -212.26114 -0.00016768617 -0.00036860214 -5.8677303e-05 -7.5779061e-05 -212.26114 0 1131300 -212.26114 -212.26114 -1.1714284e-06 -6.5021401e-07 -1.8449494e-07 -2.6795762e-06 -212.26114 0 1131400 -212.26114 -212.26114 3.5352127e-10 1.6039488e-10 1.4749389e-09 -5.7477001e-10 -212.26114 0 1131425 -212.26114 -212.26114 -6.8248557e-10 -2.0178088e-11 -8.2987009e-10 -1.1974085e-09 -212.26114 0 Loop time of 28.202 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 = -212.258319885 -212.26113836 -212.26113836 Force two-norm initial, final = 0.603457 6.00734e-12 Force max component initial, final = 0.558789 3.75005e-12 Final line search alpha, max atom move = 1 3.75005e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.217 | 26.217 | 26.217 | 0.0 | 92.96 Neigh | 0.65496 | 0.65496 | 0.65496 | 0.0 | 2.32 Comm | 0.38543 | 0.38543 | 0.38543 | 0.0 | 1.37 Output | 0.020779 | 0.020779 | 0.020779 | 0.0 | 0.07 Modify | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 0.01 Other | | 0.9213 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1131425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131425 -212.17555 -212.17555 36.96339 -48.727722 -42.554151 202.17204 -212.17555 0 1131500 -212.17882 -212.17882 -1.4080865 0.72835387 -3.9254115 -1.0272017 -212.17882 0 1131600 -212.17888 -212.17888 -0.20598726 -0.32305668 -0.31105142 0.016146316 -212.17888 0 1131700 -212.17888 -212.17888 -0.015805799 0.065669653 -0.080458122 -0.032628928 -212.17888 0 1131800 -212.17888 -212.17888 -0.058049975 0.10197879 -0.091816946 -0.18431177 -212.17888 0 1131900 -212.17888 -212.17888 0.0065013532 -0.0051044532 0.010843318 0.013765195 -212.17888 0 1132000 -212.17888 -212.17888 -0.00091561031 -0.0006581206 -4.517959e-05 -0.0020435307 -212.17888 0 1132066 -212.17888 -212.17888 4.1591903e-05 1.0566057e-05 0.00012098725 -6.7775997e-06 -212.17888 0 Loop time of 20.2942 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.175553023 -212.178884299 -212.178884299 Force two-norm initial, final = 0.678896 4.09872e-07 Force max component initial, final = 0.633479 3.79216e-07 Final line search alpha, max atom move = 1 3.79216e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 91.26 Neigh | 0.61876 | 0.61876 | 0.61876 | 0.0 | 3.05 Comm | 0.30843 | 0.30843 | 0.30843 | 0.0 | 1.52 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.01 Other | | 0.8439 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 97 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 : 1132066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132066 -212.0908 -212.0908 37.247156 -62.109797 -34.748634 208.5999 -212.0908 0 1132100 -212.09407 -212.09407 -5.4241319 2.0729306 -9.4304411 -8.9148853 -212.09407 0 1132200 -212.09426 -212.09426 1.1466686 4.2135542 -7.2721372 6.4985886 -212.09426 0 1132300 -212.09428 -212.09428 0.088373053 0.060752863 -0.27918362 0.48354992 -212.09428 0 1132400 -212.09428 -212.09428 -0.10099458 0.42437648 -0.27716796 -0.45019224 -212.09428 0 1132500 -212.09428 -212.09428 0.01837719 0.0060959781 0.011716989 0.037318604 -212.09428 0 1132600 -212.09428 -212.09428 -0.010170641 -0.009023059 -0.0005669667 -0.020921897 -212.09428 0 1132700 -212.09428 -212.09428 -0.0044802023 0.0025930837 -0.00054125517 -0.015492435 -212.09428 0 1132800 -212.09428 -212.09428 1.2798666e-05 0.00025712661 0.00013689835 -0.00035562896 -212.09428 0 1132900 -212.09428 -212.09428 2.548062e-06 5.6759103e-06 6.1292619e-06 -4.1609863e-06 -212.09428 0 1133000 -212.09428 -212.09428 -3.260643e-08 3.2642518e-07 -3.7107352e-07 -5.3170948e-08 -212.09428 0 1133100 -212.09428 -212.09428 -1.0522787e-09 -2.8457897e-09 -1.9226034e-10 -1.187859e-10 -212.09428 0 1133200 -212.09428 -212.09428 4.6001471e-09 1.2465569e-08 2.6897318e-09 -1.3548592e-09 -212.09428 0 1133259 -212.09428 -212.09428 1.8960836e-09 1.9790181e-09 1.8838768e-09 1.825356e-09 -212.09428 0 Loop time of 37.4548 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 = -212.090801999 -212.09427975 -212.09427975 Force two-norm initial, final = 0.70496 1.04621e-11 Force max component initial, final = 0.653792 6.20588e-12 Final line search alpha, max atom move = 1 6.20588e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.43 | 34.43 | 34.43 | 0.0 | 91.93 Neigh | 0.9621 | 0.9621 | 0.9621 | 0.0 | 2.57 Comm | 0.62086 | 0.62086 | 0.62086 | 0.0 | 1.66 Output | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.06 Modify | 0.002717 | 0.002717 | 0.002717 | 0.0 | 0.01 Other | | 1.418 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133259 -212.00779 -212.00779 36.953875 -70.614028 -26.898691 208.37434 -212.00779 0 1133300 -212.01096 -212.01096 11.160337 5.2611477 -9.9015562 38.121421 -212.01096 0 1133400 -212.01113 -212.01113 -0.057206569 -0.10833722 0.090622734 -0.15390522 -212.01113 0 1133500 -212.01113 -212.01113 0.3467049 0.2793954 0.37602089 0.3846984 -212.01113 0 1133600 -212.01113 -212.01113 -0.010816608 -0.016710732 -0.087542968 0.071803877 -212.01113 0 1133700 -212.01113 -212.01113 -0.00096811482 -0.0015478243 -0.0018591229 0.00050260267 -212.01113 0 1133800 -212.01113 -212.01113 -0.00021454434 -0.0001567149 -0.0002471342 -0.00023978391 -212.01113 0 1133900 -212.01113 -212.01113 -4.8515895e-05 -7.1200132e-05 6.6096196e-05 -0.00014044375 -212.01113 0 1134000 -212.01113 -212.01113 -2.7338918e-08 -1.5568118e-08 -2.7846704e-09 -6.3663966e-08 -212.01113 0 1134100 -212.01113 -212.01113 2.1318661e-10 -8.6573252e-10 1.2426485e-09 2.6264381e-10 -212.01113 0 1134161 -212.01113 -212.01113 1.4635207e-10 -3.2835465e-10 4.6123879e-10 3.0617208e-10 -212.01113 0 Loop time of 27.9255 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.007787897 -212.011133597 -212.011133597 Force two-norm initial, final = 0.708579 2.72546e-12 Force max component initial, final = 0.653263 1.44635e-12 Final line search alpha, max atom move = 1 1.44635e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.142 | 26.142 | 26.142 | 0.0 | 93.61 Neigh | 0.25201 | 0.25201 | 0.25201 | 0.0 | 0.90 Comm | 0.39401 | 0.39401 | 0.39401 | 0.0 | 1.41 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 0.01 Other | | 1.135 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1134161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134161 -212.02151 -212.02151 -3.8165235 0.99626745 11.557587 -24.003425 -212.02151 0 1134200 -212.02156 -212.02156 0.17691837 0.4078616 0.32275814 -0.19986464 -212.02156 0 1134300 -212.02156 -212.02156 0.040444953 0.015063025 0.036179815 0.070092019 -212.02156 0 1134400 -212.02156 -212.02156 -0.019046651 -0.060121501 -0.018333259 0.021314809 -212.02156 0 1134500 -212.02156 -212.02156 0.0072544371 -0.030406828 0.010013982 0.042156157 -212.02156 0 1134600 -212.02156 -212.02156 -0.0011541751 -0.00011215013 -0.0010979212 -0.0022524539 -212.02156 0 1134700 -212.02156 -212.02156 1.509896e-05 6.9979018e-05 -4.7567967e-05 2.2885829e-05 -212.02156 0 1134751 -212.02156 -212.02156 -4.2893057e-08 -4.4769279e-07 2.212926e-07 9.7721022e-08 -212.02156 0 Loop time of 18.118 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 = -212.021509145 -212.021558758 -212.021558758 Force two-norm initial, final = 0.0852739 5.38943e-09 Force max component initial, final = 0.0752725 1.40389e-09 Final line search alpha, max atom move = 1 1.40389e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.099 | 17.099 | 17.099 | 0.0 | 94.37 Neigh | 0.20049 | 0.20049 | 0.20049 | 0.0 | 1.11 Comm | 0.18884 | 0.18884 | 0.18884 | 0.0 | 1.04 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.11 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.608 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1134751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134751 -211.94128 -211.94128 32.188663 -77.14794 -19.646842 193.36077 -211.94128 0 1134800 -211.94397 -211.94397 -2.3969858 -3.1203766 -1.1548049 -2.915776 -211.94397 0 1134900 -211.94413 -211.94413 0.82073242 1.3859421 -0.036911729 1.1131669 -211.94413 0 1135000 -211.94414 -211.94414 0.19824186 0.27576779 0.036201073 0.2827567 -211.94414 0 1135100 -211.94414 -211.94414 0.11367327 0.18170438 0.032377729 0.1269377 -211.94414 0 1135200 -211.94414 -211.94414 -0.033954807 -0.047001226 -0.031815137 -0.023048059 -211.94414 0 1135300 -211.94414 -211.94414 -0.014787087 -0.0088388032 -0.022506602 -0.013015854 -211.94414 0 1135400 -211.94414 -211.94414 -0.00098259925 -6.4499539e-05 -0.0011774622 -0.001705836 -211.94414 0 1135500 -211.94414 -211.94414 2.0773887e-05 -8.4002894e-05 0.0013023531 -0.0011560285 -211.94414 0 1135600 -211.94414 -211.94414 1.2316335e-05 1.8611545e-05 1.7687275e-05 6.5018611e-07 -211.94414 0 1135700 -211.94414 -211.94414 -2.7611157e-09 -3.7986334e-09 -2.9071206e-09 -1.577593e-09 -211.94414 0 1135773 -211.94414 -211.94414 9.9287896e-10 8.8556848e-10 8.1233119e-10 1.2807372e-09 -211.94414 0 Loop time of 31.6454 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 = -211.941276098 -211.944139337 -211.944139337 Force two-norm initial, final = 0.668313 6.72811e-12 Force max component initial, final = 0.606343 4.01532e-12 Final line search alpha, max atom move = 1 4.01532e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.234 | 29.234 | 29.234 | 0.0 | 92.38 Neigh | 0.67818 | 0.67818 | 0.67818 | 0.0 | 2.14 Comm | 0.50892 | 0.50892 | 0.50892 | 0.0 | 1.61 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 0.01 Other | | 1.221 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135773 -211.87149 -211.87149 31.039379 -73.255761 -14.581753 180.95565 -211.87149 0 1135800 -211.87363 -211.87363 -8.3738915 -23.833771 -1.1669792 -0.12092444 -211.87363 0 1135900 -211.87386 -211.87386 -1.5916479 -1.5282412 -3.70407 0.45736753 -211.87386 0 1136000 -211.87386 -211.87386 -0.094083433 -0.37894707 0.071417054 0.025279722 -211.87386 0 1136100 -211.87386 -211.87386 0.14698233 -0.50360746 0.5512131 0.39334136 -211.87386 0 1136200 -211.87386 -211.87386 0.0019960199 -0.041315945 0.055505031 -0.0082010256 -211.87386 0 1136242 -211.87386 -211.87386 0.014166428 0.015630918 0.037500565 -0.010632199 -211.87386 0 Loop time of 14.9238 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 = -211.871485339 -211.873862373 -211.873862373 Force two-norm initial, final = 0.625152 0.000133146 Force max component initial, final = 0.567586 0.000117645 Final line search alpha, max atom move = 1 0.000117645 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 90.18 Neigh | 0.75832 | 0.75832 | 0.75832 | 0.0 | 5.08 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 1.02 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.01 Other | | 0.5532 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1136242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136242 -211.81098 -211.81098 28.101014 -63.808798 -9.2719891 157.38383 -211.81098 0 1136300 -211.81271 -211.81271 2.3209467 2.3981775 1.6922693 2.8723932 -211.81271 0 1136400 -211.81278 -211.81278 -0.36025567 0.42836045 -0.65047616 -0.85865129 -211.81278 0 1136500 -211.81278 -211.81278 -0.24636885 -0.42326589 -0.20624552 -0.10959514 -211.81278 0 1136600 -211.81278 -211.81278 0.15110376 0.30537867 0.004473707 0.14345889 -211.81278 0 1136700 -211.81279 -211.81279 -0.23287794 -0.28634079 -0.15027104 -0.26202201 -211.81279 0 1136800 -211.81279 -211.81279 -0.044190224 -0.062328335 -0.044763462 -0.025478873 -211.81279 0 1136900 -211.81279 -211.81279 -0.0050954547 -0.002361746 0.008399274 -0.021323892 -211.81279 0 1137000 -211.81279 -211.81279 -0.00015061222 -0.00015051005 -0.00015037732 -0.00015094929 -211.81279 0 1137100 -211.81279 -211.81279 -3.8963875e-07 -7.5853819e-08 -6.7858888e-07 -4.1447355e-07 -211.81279 0 1137157 -211.81279 -211.81279 3.695245e-08 -1.2233436e-08 5.4965898e-08 6.8124887e-08 -211.81279 0 Loop time of 28.4423 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 = -211.810981306 -211.812785679 -211.812785679 Force two-norm initial, final = 0.543239 1.13401e-09 Force max component initial, final = 0.493769 2.488e-10 Final line search alpha, max atom move = 1 2.488e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.237 | 26.237 | 26.237 | 0.0 | 92.25 Neigh | 0.57375 | 0.57375 | 0.57375 | 0.0 | 2.02 Comm | 0.46044 | 0.46044 | 0.46044 | 0.0 | 1.62 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.01 Other | | 1.169 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 90 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 : 1137157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137157 -211.76133 -211.76133 23.454816 -52.919256 -6.8403713 130.12407 -211.76133 0 1137200 -211.76249 -211.76249 0.94904933 0.48860604 2.3280951 0.030446801 -211.76249 0 1137300 -211.76254 -211.76254 -0.32998546 0.68085188 1.137886 -2.8086942 -211.76254 0 1137400 -211.76255 -211.76255 -0.0083908858 -0.015726187 -0.026241285 0.016794816 -211.76255 0 1137500 -211.76255 -211.76255 -0.0054182444 -0.0084596392 0.0028671548 -0.010662249 -211.76255 0 1137509 -211.76255 -211.76255 0.0015421116 0.00071724202 -0.00082581088 0.0047349037 -211.76255 0 Loop time of 11.3616 on 1 procs for 352 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.761332062 -211.762546273 -211.762546273 Force two-norm initial, final = 0.449213 2.68061e-05 Force max component initial, final = 0.408341 1.48571e-05 Final line search alpha, max atom move = 1 1.48571e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.2 | 10.2 | 10.2 | 0.0 | 89.78 Neigh | 0.52952 | 0.52952 | 0.52952 | 0.0 | 4.66 Comm | 0.21326 | 0.21326 | 0.21326 | 0.0 | 1.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.01 Other | | 0.4175 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1137509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137509 -211.72355 -211.72355 17.475318 -41.484813 -4.3759464 98.286715 -211.72355 0 1137600 -211.72425 -211.72425 0.24121898 1.4766359 0.19557774 -0.94855666 -211.72425 0 1137700 -211.72425 -211.72425 0.78069635 0.62597047 0.81073858 0.90538 -211.72425 0 1137800 -211.72425 -211.72425 -0.20464348 0.29107925 -0.62579365 -0.27921605 -211.72425 0 1137900 -211.72426 -211.72426 0.14185716 0.42998902 -0.0011402979 -0.0032772371 -211.72426 0 1138000 -211.72426 -211.72426 0.051848526 0.054562664 0.047815785 0.05316713 -211.72426 0 1138100 -211.72426 -211.72426 0.00024543851 0.00088159628 8.8067214e-05 -0.00023334797 -211.72426 0 1138176 -211.72426 -211.72426 0.0019649567 0.0017064619 0.0023375208 0.0018508874 -211.72426 0 Loop time of 20.8796 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.723549558 -211.72425805 -211.72425805 Force two-norm initial, final = 0.341155 1.2022e-05 Force max component initial, final = 0.308493 7.33752e-06 Final line search alpha, max atom move = 1 7.33752e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.196 | 19.196 | 19.196 | 0.0 | 91.94 Neigh | 0.47168 | 0.47168 | 0.47168 | 0.0 | 2.26 Comm | 0.26534 | 0.26534 | 0.26534 | 0.0 | 1.27 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.10 Other | | 0.9242 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1138176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138176 -211.69831 -211.69831 11.930838 -29.94493 -1.8413821 67.578826 -211.69831 0 1138200 -211.6986 -211.6986 -0.56314824 -0.83122577 -0.69889678 -0.15932216 -211.6986 0 1138300 -211.69863 -211.69863 0.27133499 0.081449464 0.042790718 0.68976478 -211.69863 0 1138400 -211.69863 -211.69863 0.51864263 0.48321432 0.66777967 0.40493389 -211.69863 0 1138500 -211.69863 -211.69863 0.049961292 0.056944507 0.26752802 -0.17458865 -211.69863 0 1138600 -211.69863 -211.69863 0.052621651 -0.015201581 0.056554462 0.11651207 -211.69863 0 1138700 -211.69863 -211.69863 -0.012443832 -0.044339487 -0.023365342 0.030373334 -211.69863 0 1138800 -211.69863 -211.69863 -0.0038154499 -0.0056874786 -0.0068769763 0.0011181052 -211.69863 0 1138900 -211.69863 -211.69863 0.0017544176 0.0037088335 0.0064471396 -0.0048927203 -211.69863 0 1139000 -211.69863 -211.69863 1.0894646e-06 2.1725125e-05 1.8476301e-05 -3.6933032e-05 -211.69863 0 1139100 -211.69863 -211.69863 7.852502e-08 1.4856807e-07 9.2589359e-08 -5.5823668e-09 -211.69863 0 1139200 -211.69863 -211.69863 -4.7734098e-09 -2.7159007e-09 -2.5515465e-12 -1.1601777e-08 -211.69863 0 1139300 -211.69863 -211.69863 -1.1194721e-09 -2.3508077e-09 7.5716946e-10 -1.7647782e-09 -211.69863 0 1139367 -211.69863 -211.69863 7.8920791e-10 6.5798666e-10 8.8844211e-10 8.2119496e-10 -211.69863 0 Loop time of 36.3449 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.698309845 -211.698632767 -211.698632767 Force two-norm initial, final = 0.236056 4.41722e-12 Force max component initial, final = 0.212141 2.78914e-12 Final line search alpha, max atom move = 1 2.78914e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.042 | 34.042 | 34.042 | 0.0 | 93.66 Neigh | 0.34783 | 0.34783 | 0.34783 | 0.0 | 0.96 Comm | 0.50504 | 0.50504 | 0.50504 | 0.0 | 1.39 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.043336 | 0.043336 | 0.043336 | 0.0 | 0.12 Other | | 1.406 | | | 3.87 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: 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 = 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 : 1139367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139367 -211.68601 -211.68601 6.6045297 -13.211627 -0.86276531 33.887981 -211.68601 0 1139400 -211.68608 -211.68608 -3.1287002 -2.9205747 -2.7092016 -3.7563243 -211.68608 0 1139500 -211.68609 -211.68609 -0.38975235 -0.60309944 0.1980014 -0.76415901 -211.68609 0 1139600 -211.68609 -211.68609 0.054908499 -0.12779393 -0.16505667 0.45757609 -211.68609 0 1139700 -211.68609 -211.68609 -0.11944022 -0.040750509 -0.12949658 -0.18807356 -211.68609 0 1139800 -211.68609 -211.68609 -0.010639181 0.011821751 -0.024736135 -0.019003159 -211.68609 0 1139900 -211.68609 -211.68609 -0.0035952929 -0.00089020624 -0.005512137 -0.0043835354 -211.68609 0 1140000 -211.68609 -211.68609 -0.00092354185 -0.00030849007 -0.0021000557 -0.00036207979 -211.68609 0 1140092 -211.68609 -211.68609 -0.00014323167 -0.00016562696 -0.00014937672 -0.00011469133 -211.68609 0 Loop time of 22.4885 on 1 procs for 725 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 = -211.686006306 -211.686089195 -211.686089195 Force two-norm initial, final = 0.116246 7.89136e-07 Force max component initial, final = 0.106391 5.20029e-07 Final line search alpha, max atom move = 1 5.20029e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.942 | 20.942 | 20.942 | 0.0 | 93.12 Neigh | 0.13015 | 0.13015 | 0.13015 | 0.0 | 0.58 Comm | 0.37515 | 0.37515 | 0.37515 | 0.0 | 1.67 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.01 Other | | 1.039 | | | 4.62 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: 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 = 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 : 1140092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140092 -211.68687 -211.68687 -0.76810545 -0.61581934 0.89270149 -2.5811985 -211.68687 0 1140100 -211.68688 -211.68688 -1.1271753 1.8959854 -0.96832629 -4.3091851 -211.68688 0 1140200 -211.68688 -211.68688 0.21735253 -0.048952072 0.24482342 0.45618625 -211.68688 0 1140300 -211.68688 -211.68688 -0.035564314 -0.03971302 -0.021594928 -0.045384995 -211.68688 0 1140400 -211.68688 -211.68688 0.0046139111 -0.0098117247 0.0035366276 0.02011683 -211.68688 0 1140500 -211.68688 -211.68688 0.0071741448 -0.020452936 0.031463622 0.010511748 -211.68688 0 1140600 -211.68688 -211.68688 0.0012173439 0.0014453204 0.001191185 0.0010155263 -211.68688 0 1140700 -211.68688 -211.68688 1.2252727e-06 -2.3932459e-05 3.1828825e-05 -4.2205481e-06 -211.68688 0 1140729 -211.68688 -211.68688 -2.296295e-05 -1.1596628e-05 -4.3388535e-05 -1.3903688e-05 -211.68688 0 Loop time of 20.3068 on 1 procs for 637 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.686870231 -211.686876995 -211.686876995 Force two-norm initial, final = 0.0107514 1.4789e-07 Force max component initial, final = 0.00810404 1.36223e-07 Final line search alpha, max atom move = 1 1.36223e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.226 | 19.226 | 19.226 | 0.0 | 94.68 Neigh | 0.047781 | 0.047781 | 0.047781 | 0.0 | 0.24 Comm | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.89 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.11 Other | | 0.8307 | | | 4.09 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: 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140729 -211.70082 -211.70082 -6.4433692 13.62853 2.9319624 -35.8906 -211.70082 0 1140800 -211.70092 -211.70092 0.14675715 0.73613033 0.64864412 -0.944503 -211.70092 0 1140900 -211.70092 -211.70092 -0.65545779 -1.4761216 -0.43246954 -0.057782199 -211.70092 0 1141000 -211.70092 -211.70092 -0.36452814 -0.58354702 0.02906319 -0.5391006 -211.70092 0 1141100 -211.70092 -211.70092 0.0084737337 0.13671384 0.065500277 -0.17679292 -211.70092 0 1141200 -211.70092 -211.70092 0.017724004 0.06405537 -0.030616023 0.019732666 -211.70092 0 1141300 -211.70092 -211.70092 0.00031125064 0.001402895 -0.0012263867 0.00075724359 -211.70092 0 1141353 -211.70092 -211.70092 0.00056538732 0.00023647668 0.0034128425 -0.0019531572 -211.70092 0 Loop time of 20.0113 on 1 procs for 624 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.700821133 -211.700922148 -211.700922148 Force two-norm initial, final = 0.123193 1.26813e-05 Force max component initial, final = 0.112683 1.07145e-05 Final line search alpha, max atom move = 1 1.07145e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.729 | 18.729 | 18.729 | 0.0 | 93.59 Neigh | 0.24774 | 0.24774 | 0.24774 | 0.0 | 1.24 Comm | 0.28745 | 0.28745 | 0.28745 | 0.0 | 1.44 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.01 Other | | 0.7458 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 1141353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141353 -211.72768 -211.72768 -11.573236 29.48872 2.8466376 -67.055066 -211.72768 0 1141400 -211.72801 -211.72801 3.0072152 -1.2682857 3.5246536 6.7652778 -211.72801 0 1141500 -211.72802 -211.72802 -0.41911361 -0.56723536 0.15949702 -0.84960248 -211.72802 0 1141600 -211.72802 -211.72802 -0.24895075 -0.84902894 0.038200115 0.063976574 -211.72802 0 1141700 -211.72803 -211.72803 -0.025458256 -0.2728951 0.28329604 -0.086775707 -211.72803 0 1141800 -211.72803 -211.72803 0.099140203 0.13767346 0.05744021 0.10230694 -211.72803 0 1141900 -211.72803 -211.72803 0.001580933 0.0053354179 0.00040637627 -0.00099899507 -211.72803 0 1142000 -211.72803 -211.72803 0.00091759727 -0.0020814292 0.0021977514 0.0026364696 -211.72803 0 1142093 -211.72803 -211.72803 2.4987262e-07 1.8689081e-07 2.2660438e-07 3.3612266e-07 -211.72803 0 Loop time of 23.9579 on 1 procs for 740 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.727678017 -211.728027754 -211.728027754 Force two-norm initial, final = 0.234323 2.16782e-08 Force max component initial, final = 0.210515 5.95102e-09 Final line search alpha, max atom move = 0.5 2.97551e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.098 | 22.098 | 22.098 | 0.0 | 92.24 Neigh | 0.38539 | 0.38539 | 0.38539 | 0.0 | 1.61 Comm | 0.36748 | 0.36748 | 0.36748 | 0.0 | 1.53 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.01 Other | | 1.105 | | | 4.61 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: 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 = 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 : 1142093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142093 -211.76693 -211.76693 -19.054881 41.373215 3.5107047 -102.04856 -211.76693 0 1142100 -211.76743 -211.76743 4.2523146 0.41295104 3.8548183 8.4891745 -211.76743 0 1142200 -211.76768 -211.76768 -1.2123818 -3.4274973 0.18042095 -0.39006905 -211.76768 0 1142300 -211.76768 -211.76768 0.36384906 0.03870898 0.53378487 0.51905331 -211.76768 0 1142400 -211.76768 -211.76768 -0.31935072 -0.18227472 -0.054454966 -0.72132246 -211.76768 0 1142500 -211.76768 -211.76768 -0.3889377 -0.059523243 -0.7833516 -0.32393824 -211.76768 0 1142600 -211.76768 -211.76768 -0.092994218 -0.0042417221 -0.14976288 -0.12497806 -211.76768 0 1142700 -211.76768 -211.76768 0.049260291 0.061772388 0.052873787 0.033134697 -211.76768 0 1142800 -211.76768 -211.76768 -0.0030320946 -0.00075113662 0.0039879771 -0.012333124 -211.76768 0 1142897 -211.76768 -211.76768 -1.5115562e-07 7.2185163e-07 6.280025e-07 -1.803321e-06 -211.76768 0 Loop time of 25.9025 on 1 procs for 804 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.766931401 -211.767680056 -211.767680056 Force two-norm initial, final = 0.351681 4.61639e-08 Force max component initial, final = 0.320342 1.0821e-08 Final line search alpha, max atom move = 1 1.0821e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.197 | 24.197 | 24.197 | 0.0 | 93.42 Neigh | 0.35299 | 0.35299 | 0.35299 | 0.0 | 1.36 Comm | 0.31018 | 0.31018 | 0.31018 | 0.0 | 1.20 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.01 Other | | 1.04 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1142897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142897 -211.81784 -211.81784 -21.778504 52.282063 8.2401617 -125.85774 -211.81784 0 1142900 -211.81804 -211.81804 1.5848747 -83.949549 56.604219 32.099954 -211.81804 0 1143000 -211.81907 -211.81907 -0.34637961 -2.5897263 2.8825898 -1.3320023 -211.81907 0 1143100 -211.81908 -211.81908 0.49815117 0.79437074 0.23590737 0.46417542 -211.81908 0 1143200 -211.81908 -211.81908 0.016005219 0.10585804 -0.42977163 0.37192925 -211.81908 0 1143300 -211.81908 -211.81908 -0.0040588213 -0.0028837431 0.0077956364 -0.017088357 -211.81908 0 1143400 -211.81908 -211.81908 -0.028017631 -0.012858449 -0.017542733 -0.053651711 -211.81908 0 1143500 -211.81908 -211.81908 0.0012070661 0.00060083039 0.0023370615 0.00068330658 -211.81908 0 1143543 -211.81908 -211.81908 -0.00065810911 -0.00054184901 -0.00098497832 -0.00044750001 -211.81908 0 Loop time of 21.2114 on 1 procs for 646 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.817840365 -211.819080858 -211.819080858 Force two-norm initial, final = 0.436311 3.83508e-06 Force max component initial, final = 0.39502 3.09105e-06 Final line search alpha, max atom move = 1 3.09105e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.044 | 19.044 | 19.044 | 0.0 | 89.78 Neigh | 0.85583 | 0.85583 | 0.85583 | 0.0 | 4.03 Comm | 0.29053 | 0.29053 | 0.29053 | 0.0 | 1.37 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.10 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.01 Other | | 0.9992 | | | 4.71 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: 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 = 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 : 1143543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143543 -211.87935 -211.87935 -27.050564 60.399186 9.6458053 -151.19668 -211.87935 0 1143600 -211.88105 -211.88105 -1.2994195 -3.7362554 -0.35922203 0.19721891 -211.88105 0 1143700 -211.88114 -211.88114 0.0082971239 -0.098506713 0.05011057 0.073287516 -211.88114 0 1143800 -211.88114 -211.88114 0.23783586 0.3001265 -0.11066431 0.5240454 -211.88114 0 1143900 -211.88114 -211.88114 0.016342859 -0.068672237 0.3461551 -0.22845428 -211.88114 0 1143997 -211.88114 -211.88114 -0.0010700531 -0.0013880514 -0.0011469094 -0.00067519853 -211.88114 0 Loop time of 15.4734 on 1 procs for 454 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.879353071 -211.881138231 -211.881138231 Force two-norm initial, final = 0.521151 1.80983e-05 Force max component initial, final = 0.474457 4.66581e-06 Final line search alpha, max atom move = 1 4.66581e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 89.05 Neigh | 0.83027 | 0.83027 | 0.83027 | 0.0 | 5.37 Comm | 0.29809 | 0.29809 | 0.29809 | 0.0 | 1.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.5647 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1143997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143997 -211.94988 -211.94988 -27.950538 66.965338 14.840182 -165.65713 -211.94988 0 1144000 -211.95028 -211.95028 -4.3568596 -122.88623 98.814012 11.001641 -211.95028 0 1144100 -211.95216 -211.95216 0.53728892 -1.8133629 6.4086858 -2.9834562 -211.95216 0 1144200 -211.95218 -211.95218 0.59157526 0.58688773 0.15693065 1.0309074 -211.95218 0 1144300 -211.95218 -211.95218 0.034460511 -0.080624349 0.073523736 0.11048215 -211.95218 0 1144400 -211.95218 -211.95218 -0.045777016 -0.04739402 -0.024922224 -0.065014804 -211.95218 0 1144500 -211.95218 -211.95218 -0.013084665 0.019950205 -0.034179238 -0.025024961 -211.95218 0 1144600 -211.95218 -211.95218 -0.00017615203 -0.00035909152 -0.00052972215 0.00036035758 -211.95218 0 1144700 -211.95218 -211.95218 1.9484601e-05 -3.1110619e-05 -4.1638652e-05 0.00013120308 -211.95218 0 1144800 -211.95218 -211.95218 4.1163421e-07 2.7623264e-07 5.2282385e-07 4.3584614e-07 -211.95218 0 1144814 -211.95218 -211.95218 9.1551525e-08 9.83778e-07 -7.2356279e-07 1.4439361e-08 -211.95218 0 Loop time of 27.1833 on 1 procs for 817 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.949875082 -211.952184567 -211.952184567 Force two-norm initial, final = 0.573376 3.85398e-09 Force max component initial, final = 0.519713 3.08488e-09 Final line search alpha, max atom move = 1 3.08488e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.609 | 24.609 | 24.609 | 0.0 | 90.53 Neigh | 0.82058 | 0.82058 | 0.82058 | 0.0 | 3.02 Comm | 0.59649 | 0.59649 | 0.59649 | 0.0 | 2.19 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.01 Other | | 1.155 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1144814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144814 -212.02733 -212.02733 -30.568674 69.494142 19.070331 -180.2705 -212.02733 0 1144900 -212.03003 -212.03003 -1.3351023 7.5989188 -7.1973542 -4.4068713 -212.03003 0 1145000 -212.03008 -212.03008 1.1765789 2.0219223 -0.095096182 1.6029106 -212.03008 0 1145100 -212.03009 -212.03009 -0.28284631 0.66518141 -1.3535625 -0.16015786 -212.03009 0 1145200 -212.03009 -212.03009 -0.080130427 -0.097897035 0.017131032 -0.15962528 -212.03009 0 1145300 -212.03009 -212.03009 0.0031253291 -0.060696077 -0.20661923 0.27669129 -212.03009 0 1145400 -212.03009 -212.03009 0.013083097 0.029780786 -0.036022791 0.045491295 -212.03009 0 1145500 -212.03009 -212.03009 0.00034719698 -0.0005940835 0.0011517651 0.0004839093 -212.03009 0 1145600 -212.03009 -212.03009 -1.0065709e-05 1.1631432e-05 -3.9848457e-05 -1.9801006e-06 -212.03009 0 1145700 -212.03009 -212.03009 -2.6866383e-08 -2.8395584e-08 -2.6153259e-08 -2.6050306e-08 -212.03009 0 1145800 -212.03009 -212.03009 -5.7148352e-10 3.6046068e-11 -5.605192e-10 -1.1899774e-09 -212.03009 0 1145874 -212.03009 -212.03009 -3.8791192e-10 4.8062617e-11 -1.05585e-09 -1.559484e-10 -212.03009 0 Loop time of 35.3362 on 1 procs for 1060 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.027330707 -212.030091281 -212.030091281 Force two-norm initial, final = 0.620825 3.54504e-12 Force max component initial, final = 0.565415 3.31099e-12 Final line search alpha, max atom move = 1 3.31099e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.448 | 32.448 | 32.448 | 0.0 | 91.83 Neigh | 1.0948 | 1.0948 | 1.0948 | 0.0 | 3.10 Comm | 0.44497 | 0.44497 | 0.44497 | 0.0 | 1.26 Output | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.00 Modify | 0.039751 | 0.039751 | 0.039751 | 0.0 | 0.11 Other | | 1.308 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 125 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 : 1145874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145874 -212.109 -212.109 -33.497085 66.190731 24.643435 -191.32542 -212.109 0 1145900 -212.11168 -212.11168 0.46832245 5.7532382 -5.367438 1.0191672 -212.11168 0 1146000 -212.11205 -212.11205 0.03949065 -2.175219 -0.5254174 2.8191084 -212.11205 0 1146100 -212.11209 -212.11209 -0.42369575 -1.2105269 -0.86565737 0.80509699 -212.11209 0 1146200 -212.11209 -212.11209 -0.012168614 -0.0019881658 0.024990898 -0.059508573 -212.11209 0 1146300 -212.11209 -212.11209 0.0055097822 0.0077960192 0.0055992651 0.0031340622 -212.11209 0 1146387 -212.11209 -212.11209 -0.0025180234 -0.0017962196 -0.0028131483 -0.0029447022 -212.11209 0 Loop time of 17.631 on 1 procs for 513 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.108998657 -212.112092209 -212.112092209 Force two-norm initial, final = 0.651922 1.59378e-05 Force max component initial, final = 0.599935 9.23581e-06 Final line search alpha, max atom move = 1 9.23581e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 86.67 Neigh | 1.1851 | 1.1851 | 1.1851 | 0.0 | 6.72 Comm | 0.33878 | 0.33878 | 0.33878 | 0.0 | 1.92 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.12 Other | | 0.805 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1146387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146387 -212.19165 -212.19165 -31.906766 59.548428 33.109959 -188.37868 -212.19165 0 1146400 -212.19394 -212.19394 -17.000844 -2.4618739 -30.963084 -17.577575 -212.19394 0 1146500 -212.19471 -212.19471 -2.6976052 -10.964403 5.9518393 -3.0802514 -212.19471 0 1146600 -212.19477 -212.19477 0.08339925 0.25043537 -0.27259525 0.27235763 -212.19477 0 1146700 -212.19477 -212.19477 0.050083081 -0.46024907 -0.021726272 0.63222459 -212.19477 0 1146800 -212.19477 -212.19477 -0.06745917 -0.22233216 0.3011263 -0.28117165 -212.19477 0 1146900 -212.19477 -212.19477 0.0078451462 0.046517361 0.015109629 -0.038091552 -212.19477 0 1147000 -212.19477 -212.19477 -0.029866773 -0.039914816 -0.01977627 -0.029909232 -212.19477 0 1147100 -212.19477 -212.19477 -0.012300578 -0.030847441 0.014150288 -0.020204582 -212.19477 0 1147200 -212.19477 -212.19477 0.032291818 0.055650887 0.021216945 0.020007622 -212.19477 0 1147300 -212.19477 -212.19477 0.017591675 0.0033932418 0.022737408 0.026644376 -212.19477 0 1147400 -212.19477 -212.19477 0.002726239 0.0060712682 -0.00192086 0.0040283087 -212.19477 0 1147490 -212.19477 -212.19477 0.00036664505 -0.0023577312 0.00068946033 0.002768206 -212.19477 0 Loop time of 36.851 on 1 procs for 1103 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.191654723 -212.194774238 -212.194774238 Force two-norm initial, final = 0.640656 2.56455e-05 Force max component initial, final = 0.590534 8.68009e-06 Final line search alpha, max atom move = 1 8.68009e-06 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.129 | 33.129 | 33.129 | 0.0 | 89.90 Neigh | 1.5039 | 1.5039 | 1.5039 | 0.0 | 4.08 Comm | 0.81672 | 0.81672 | 0.81672 | 0.0 | 2.22 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.018932 | 0.018932 | 0.018932 | 0.0 | 0.05 Other | | 1.382 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 168 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 : 1147490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147490 -212.27129 -212.27129 -31.016464 46.875321 40.718974 -180.64369 -212.27129 0 1147500 -212.27339 -212.27339 39.158352 87.626166 13.54693 16.30196 -212.27339 0 1147600 -212.2742 -212.2742 -1.0533944 -0.59064405 -1.8633716 -0.7061677 -212.2742 0 1147700 -212.2742 -212.2742 0.18487007 0.18051632 -0.0015928791 0.37568676 -212.2742 0 1147800 -212.27421 -212.27421 0.31716537 0.013903539 0.20798074 0.72961183 -212.27421 0 1147900 -212.27421 -212.27421 -0.020786243 -0.18925807 0.001876509 0.12502283 -212.27421 0 1148000 -212.27421 -212.27421 -0.021151163 -0.058176724 -0.05160122 0.046324455 -212.27421 0 1148100 -212.27421 -212.27421 0.010881302 -0.0055726049 0.010939061 0.027277451 -212.27421 0 1148200 -212.27421 -212.27421 -0.0042570239 -0.0026160292 -0.0029761105 -0.007178932 -212.27421 0 1148300 -212.27421 -212.27421 -1.0258609e-06 -2.1943639e-05 1.7273703e-05 1.5923533e-06 -212.27421 0 1148400 -212.27421 -212.27421 -1.0886329e-06 -8.8525445e-07 -4.5153004e-07 -1.9291143e-06 -212.27421 0 1148500 -212.27421 -212.27421 3.461544e-10 2.4516655e-09 -1.1931479e-09 -2.2005438e-10 -212.27421 0 1148505 -212.27421 -212.27421 -1.2447975e-08 -3.3661805e-08 1.1097256e-07 -1.1465468e-07 -212.27421 0 Loop time of 33.2729 on 1 procs for 1015 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 = -212.271287889 -212.274209649 -212.274209649 Force two-norm initial, final = 0.610862 5.11855e-10 Force max component initial, final = 0.566142 3.59431e-10 Final line search alpha, max atom move = 1 3.59431e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.658 | 30.658 | 30.658 | 0.0 | 92.14 Neigh | 0.84887 | 0.84887 | 0.84887 | 0.0 | 2.55 Comm | 0.43322 | 0.43322 | 0.43322 | 0.0 | 1.30 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.01 Other | | 1.33 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1148505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148505 -212.34378 -212.34378 -30.468378 27.503282 46.246788 -165.1552 -212.34378 0 1148600 -212.34615 -212.34615 -3.3772028 -3.3800393 -5.6880484 -1.0635206 -212.34615 0 1148700 -212.34622 -212.34622 0.64788836 1.0776276 -0.64667072 1.5127082 -212.34622 0 1148800 -212.34622 -212.34622 0.51646696 0.85516123 0.54921952 0.14502013 -212.34622 0 1148900 -212.34622 -212.34622 0.012080511 0.079126468 -0.017208267 -0.025676666 -212.34622 0 1149000 -212.34622 -212.34622 0.0039686656 -0.0076175874 0.0068690229 0.012654561 -212.34622 0 1149100 -212.34622 -212.34622 0.0087625866 0.014559897 0.0057597469 0.0059681163 -212.34622 0 1149200 -212.34622 -212.34622 -0.007576825 -0.0021908584 -0.0042868458 -0.016252771 -212.34622 0 1149300 -212.34622 -212.34622 2.9240024e-07 -8.8210418e-08 4.8907649e-07 4.7633465e-07 -212.34622 0 1149368 -212.34622 -212.34622 1.886762e-08 -1.1190107e-08 1.2510231e-07 -5.730934e-08 -212.34622 0 Loop time of 28.6765 on 1 procs for 863 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 = -212.343784306 -212.34621909 -212.34621909 Force two-norm initial, final = 0.555321 3.10447e-09 Force max component initial, final = 0.517479 7.05482e-10 Final line search alpha, max atom move = 1 7.05482e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.833 | 25.833 | 25.833 | 0.0 | 90.09 Neigh | 1.1887 | 1.1887 | 1.1887 | 0.0 | 4.15 Comm | 0.37094 | 0.37094 | 0.37094 | 0.0 | 1.29 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019236 | 0.0019236 | 0.0019236 | 0.0 | 0.01 Other | | 1.281 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1149368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149368 -212.40494 -212.40494 -26.342704 6.7041865 52.918913 -138.65121 -212.40494 0 1149400 -212.40643 -212.40643 0.013001435 -2.5228974 5.5479049 -2.9860032 -212.40643 0 1149500 -212.40668 -212.40668 -0.63995209 -1.0665888 -0.44949773 -0.4037698 -212.40668 0 1149600 -212.40671 -212.40671 0.16055773 0.64525088 -0.26163937 0.098061669 -212.40671 0 1149700 -212.40671 -212.40671 0.14091043 0.09735939 0.13687113 0.18850077 -212.40671 0 1149800 -212.40671 -212.40671 -0.017036375 -0.071769362 -0.05772224 0.078382477 -212.40671 0 1149900 -212.40671 -212.40671 0.053327731 0.076524675 0.049757657 0.033700861 -212.40671 0 1150000 -212.40671 -212.40671 -0.037877035 0.047478027 -0.05292902 -0.10818011 -212.40671 0 1150100 -212.40671 -212.40671 0.01646161 0.091214427 -0.050688089 0.0088584904 -212.40671 0 1150200 -212.40671 -212.40671 2.4629789e-05 0.00034348326 -0.00027865651 9.0626089e-06 -212.40671 0 1150300 -212.40671 -212.40671 6.7438041e-06 2.3945231e-06 8.1375328e-06 9.6993564e-06 -212.40671 0 1150305 -212.40671 -212.40671 -5.257896e-07 -1.8488476e-06 -1.4184777e-06 1.6899565e-06 -212.40671 0 Loop time of 31.1025 on 1 procs for 937 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.404935807 -212.406706412 -212.406706412 Force two-norm initial, final = 0.474575 9.79095e-09 Force max component initial, final = 0.434343 5.79033e-09 Final line search alpha, max atom move = 1 5.79033e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.005 | 28.005 | 28.005 | 0.0 | 90.04 Neigh | 1.2638 | 1.2638 | 1.2638 | 0.0 | 4.06 Comm | 0.67182 | 0.67182 | 0.67182 | 0.0 | 2.16 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0026193 | 0.0026193 | 0.0026193 | 0.0 | 0.01 Other | | 1.158 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150305 -212.45138 -212.45138 -15.527235 -12.296056 62.023269 -96.308919 -212.45138 0 1150400 -212.45232 -212.45232 1.506761 3.6597686 -4.7703101 5.6308244 -212.45232 0 1150500 -212.45236 -212.45236 0.03245346 -0.28102209 0.21012215 0.16826032 -212.45236 0 1150600 -212.45236 -212.45236 0.15400401 0.37191532 -0.42315871 0.51325543 -212.45236 0 1150700 -212.45236 -212.45236 0.0026332447 -0.037981723 0.004545536 0.041335921 -212.45236 0 1150800 -212.45236 -212.45236 -0.0051882222 -0.0026120469 -0.0086533745 -0.0042992452 -212.45236 0 1150900 -212.45236 -212.45236 0.00034637952 0.0013104158 -0.0016689782 0.001397701 -212.45236 0 1151000 -212.45236 -212.45236 4.873935e-06 5.7947538e-06 5.0594591e-06 3.767592e-06 -212.45236 0 1151067 -212.45236 -212.45236 -2.0175481e-08 -1.3899431e-08 -2.3796415e-08 -2.2830596e-08 -212.45236 0 Loop time of 25.4917 on 1 procs for 762 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.451380321 -212.452364222 -212.452364222 Force two-norm initial, final = 0.367585 8.96649e-10 Force max component initial, final = 0.301644 1.88626e-10 Final line search alpha, max atom move = 1 1.88626e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.192 | 23.192 | 23.192 | 0.0 | 90.98 Neigh | 0.80221 | 0.80221 | 0.80221 | 0.0 | 3.15 Comm | 0.40794 | 0.40794 | 0.40794 | 0.0 | 1.60 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0020816 | 0.0020816 | 0.0020816 | 0.0 | 0.01 Other | | 1.087 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1151067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151067 -212.48094 -212.48094 -8.2265918 -36.866798 70.078325 -57.891303 -212.48094 0 1151100 -212.48133 -212.48133 0.013990807 -0.98668578 -0.46696362 1.4956218 -212.48133 0 1151200 -212.48135 -212.48135 0.24518803 1.0276755 -0.46886186 0.17675049 -212.48135 0 1151300 -212.48136 -212.48136 -0.059731293 0.056305668 0.080849078 -0.31634863 -212.48136 0 1151400 -212.48136 -212.48136 0.25697722 0.4547079 0.37824263 -0.062018866 -212.48136 0 1151500 -212.48136 -212.48136 -0.0033369091 -0.055186141 0.015857512 0.029317902 -212.48136 0 1151600 -212.48136 -212.48136 -0.002411631 -0.0048436551 -0.0015841035 -0.00080713448 -212.48136 0 1151700 -212.48136 -212.48136 0.00010729918 0.00016679164 0.00010805598 4.7049923e-05 -212.48136 0 1151800 -212.48136 -212.48136 2.2730852e-05 1.4578208e-05 3.0894448e-05 2.27199e-05 -212.48136 0 1151803 -212.48136 -212.48136 1.4365139e-08 1.1819895e-05 1.1758172e-05 -2.3534972e-05 -212.48136 0 Loop time of 23.8562 on 1 procs for 736 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.48093724 -212.48135619 -212.48135619 Force two-norm initial, final = 0.310436 9.07745e-08 Force max component initial, final = 0.219463 7.37132e-08 Final line search alpha, max atom move = 1 7.37132e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.13 | 22.13 | 22.13 | 0.0 | 92.76 Neigh | 0.34022 | 0.34022 | 0.34022 | 0.0 | 1.43 Comm | 0.44198 | 0.44198 | 0.44198 | 0.0 | 1.85 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 0.942 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1151803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151803 -212.49349 -212.49349 -2.0106156 -59.778556 76.72334 -22.97663 -212.49349 0 1151900 -212.49362 -212.49362 0.15355477 -0.74095759 0.0054446629 1.1961772 -212.49362 0 1152000 -212.49363 -212.49363 -0.27060248 -0.068246854 0.39574306 -1.1393036 -212.49363 0 1152100 -212.49363 -212.49363 -0.12636849 0.068163483 -0.28567948 -0.16158947 -212.49363 0 1152200 -212.49363 -212.49363 0.018113991 0.034292489 -0.030573051 0.050622535 -212.49363 0 1152300 -212.49363 -212.49363 0.050074648 0.015306381 0.071431571 0.063485991 -212.49363 0 1152400 -212.49363 -212.49363 -8.5488128e-05 -4.6405887e-05 8.2446973e-05 -0.00029250547 -212.49363 0 1152500 -212.49363 -212.49363 -7.2119152e-07 -2.9575641e-06 -3.1166439e-06 3.9106334e-06 -212.49363 0 1152600 -212.49363 -212.49363 -2.3542458e-09 -1.0209761e-09 -4.5624961e-09 -1.4792653e-09 -212.49363 0 1152654 -212.49363 -212.49363 -2.7561836e-10 -2.1338814e-12 -4.5452429e-10 -3.701969e-10 -212.49363 0 Loop time of 27.3065 on 1 procs for 851 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.493488024 -212.493627895 -212.493627895 Force two-norm initial, final = 0.313596 2.84251e-12 Force max component initial, final = 0.24026 1.42286e-12 Final line search alpha, max atom move = 1 1.42286e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.309 | 25.309 | 25.309 | 0.0 | 92.68 Neigh | 0.32598 | 0.32598 | 0.32598 | 0.0 | 1.19 Comm | 0.46818 | 0.46818 | 0.46818 | 0.0 | 1.71 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.08 Other | | 1.181 | | | 4.33 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: 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 = 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 : 1152654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152654 -212.49084 -212.49084 1.5894465 -78.054018 77.128445 5.6939125 -212.49084 0 1152700 -212.49093 -212.49093 0.074816663 0.10215904 0.13798828 -0.015697321 -212.49093 0 1152800 -212.49093 -212.49093 0.10564225 0.19048358 0.056063958 0.070379211 -212.49093 0 1152900 -212.49093 -212.49093 0.0010792502 0.00098394939 0.0014305142 0.00082328712 -212.49093 0 1153000 -212.49093 -212.49093 7.7773553e-05 -1.3226206e-05 9.3029654e-05 0.00015351721 -212.49093 0 1153100 -212.49093 -212.49093 8.1564858e-07 5.8849695e-07 2.9180333e-07 1.5666454e-06 -212.49093 0 1153200 -212.49093 -212.49093 -2.9885109e-08 -1.1434514e-07 -5.1534506e-08 7.6224325e-08 -212.49093 0 1153272 -212.49093 -212.49093 -1.1212518e-09 -1.648709e-09 -7.1606674e-10 -9.9897964e-10 -212.49093 0 Loop time of 19.6796 on 1 procs for 618 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 = -212.490836226 -212.490930132 -212.490930132 Force two-norm initial, final = 0.344163 7.12995e-12 Force max component initial, final = 0.244424 5.16477e-12 Final line search alpha, max atom move = 1 5.16477e-12 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.282 | 18.282 | 18.282 | 0.0 | 92.90 Neigh | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.67 Comm | 0.21142 | 0.21142 | 0.21142 | 0.0 | 1.07 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 1.052 | | | 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: 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 = 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 : 1153272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153272 -212.47621 -212.47621 4.6854996 -92.981135 75.343946 31.693688 -212.47621 0 1153300 -212.47641 -212.47641 0.8107992 1.9645888 -0.57542051 1.0432293 -212.47641 0 1153400 -212.47642 -212.47642 0.20016414 -1.0917663 1.4883038 0.20395493 -212.47642 0 1153500 -212.47642 -212.47642 -0.19673131 0.10595503 -0.41411141 -0.28203756 -212.47642 0 1153600 -212.47642 -212.47642 0.076723513 0.0094561447 0.14193663 0.078777763 -212.47642 0 1153700 -212.47642 -212.47642 0.0039498704 0.017456291 0.0035972437 -0.0092039237 -212.47642 0 1153800 -212.47642 -212.47642 0.00017484355 0.00011962236 9.4687662e-05 0.00031022062 -212.47642 0 1153900 -212.47642 -212.47642 3.4238271e-05 4.4633894e-05 3.5816341e-05 2.226458e-05 -212.47642 0 1154000 -212.47642 -212.47642 3.3123178e-08 1.8317598e-07 7.1774425e-07 -8.015507e-07 -212.47642 0 1154100 -212.47642 -212.47642 3.0295969e-09 2.1844637e-09 3.69666e-09 3.2076671e-09 -212.47642 0 1154200 -212.47642 -212.47642 -8.7937372e-10 -1.8893421e-10 -1.4208378e-09 -1.0283491e-09 -212.47642 0 1154221 -212.47642 -212.47642 2.0484879e-09 7.7450127e-09 9.6506197e-10 -2.5646109e-09 -212.47642 0 Loop time of 30.6681 on 1 procs for 949 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 = -212.476214537 -212.476421154 -212.476421154 Force two-norm initial, final = 0.388372 2.60862e-11 Force max component initial, final = 0.291171 2.42645e-11 Final line search alpha, max atom move = 1 2.42645e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.662 | 28.662 | 28.662 | 0.0 | 93.46 Neigh | 0.2599 | 0.2599 | 0.2599 | 0.0 | 0.85 Comm | 0.31468 | 0.31468 | 0.31468 | 0.0 | 1.03 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.039679 | 0.039679 | 0.039679 | 0.0 | 0.13 Other | | 1.391 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1154221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154221 -212.45371 -212.45371 5.3137799 -97.78506 67.507875 46.218525 -212.45371 0 1154300 -212.45403 -212.45403 -1.5186449 -1.7384196 -3.2205445 0.40302947 -212.45403 0 1154400 -212.45403 -212.45403 0.3632862 0.44562507 0.051255751 0.59297778 -212.45403 0 1154500 -212.45403 -212.45403 0.085144444 0.32954679 -0.036000913 -0.038112542 -212.45403 0 1154600 -212.45403 -212.45403 0.0089328113 0.0032937495 0.016089893 0.0074147917 -212.45403 0 1154700 -212.45403 -212.45403 0.0076775915 0.0078351707 0.010889403 0.0043082009 -212.45403 0 1154800 -212.45403 -212.45403 6.9254687e-05 0.0004498007 0.00034870424 -0.00059074088 -212.45403 0 1154900 -212.45403 -212.45403 8.6569131e-06 4.434815e-05 -1.2333156e-05 -6.0442542e-06 -212.45403 0 1155000 -212.45403 -212.45403 -1.9790344e-08 -9.081318e-08 6.6385594e-08 -3.4943446e-08 -212.45403 0 1155011 -212.45403 -212.45403 2.0826579e-09 -8.509247e-09 1.0879852e-07 -9.4041299e-08 -212.45403 0 Loop time of 25.663 on 1 procs for 790 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.453712103 -212.454030629 -212.454030629 Force two-norm initial, final = 0.400811 4.56072e-10 Force max component initial, final = 0.306226 3.40623e-10 Final line search alpha, max atom move = 1 3.40623e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.609 | 23.609 | 23.609 | 0.0 | 92.00 Neigh | 0.47412 | 0.47412 | 0.47412 | 0.0 | 1.85 Comm | 0.48041 | 0.48041 | 0.48041 | 0.0 | 1.87 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.01 Other | | 1.098 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1155011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155011 -212.42739 -212.42739 8.908407 -91.614116 62.62489 55.714447 -212.42739 0 1155100 -212.42778 -212.42778 -2.0432417 0.27215792 -1.1716735 -5.2302096 -212.42778 0 1155200 -212.42778 -212.42778 -0.044189639 -0.016567782 -0.14842409 0.032422953 -212.42778 0 1155300 -212.42778 -212.42778 -0.017108245 -0.0011697614 -0.02399796 -0.026157015 -212.42778 0 1155400 -212.42778 -212.42778 0.0016123342 -0.0077733237 -0.03126221 0.043872536 -212.42778 0 1155449 -212.42778 -212.42778 0.002498454 0.0034916985 0.0030440113 0.00095965223 -212.42778 0 Loop time of 14.3348 on 1 procs for 438 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.427390144 -212.427783828 -212.427783828 Force two-norm initial, final = 0.391082 1.54398e-05 Force max component initial, final = 0.286911 1.09398e-05 Final line search alpha, max atom move = 1 1.09398e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 92.22 Neigh | 0.2698 | 0.2698 | 0.2698 | 0.0 | 1.88 Comm | 0.18653 | 0.18653 | 0.18653 | 0.0 | 1.30 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.6581 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1155449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155449 -212.40098 -212.40098 10.53869 -82.272922 53.46826 60.420732 -212.40098 0 1155500 -212.40135 -212.40135 0.83045006 -0.079446739 0.89700246 1.6737944 -212.40135 0 1155600 -212.40136 -212.40136 0.36285026 0.60483439 0.6783124 -0.19459602 -212.40136 0 1155700 -212.40137 -212.40137 0.084304531 0.26797079 0.042210566 -0.057267761 -212.40137 0 1155800 -212.40137 -212.40137 0.03964087 0.044613967 0.032261953 0.042046691 -212.40137 0 1155900 -212.40137 -212.40137 0.0030676113 -0.0048597079 0.013346393 0.00071614861 -212.40137 0 1156000 -212.40137 -212.40137 -1.3625281e-05 -0.000252395 -0.00041946598 0.00063098513 -212.40137 0 1156100 -212.40137 -212.40137 -5.8063204e-07 -3.7037769e-07 3.4185601e-07 -1.7133744e-06 -212.40137 0 1156200 -212.40137 -212.40137 5.3689176e-08 2.3753042e-07 1.7769672e-08 -9.4232562e-08 -212.40137 0 1156300 -212.40137 -212.40137 -1.8303204e-09 -2.0752768e-09 -1.0882735e-09 -2.3274109e-09 -212.40137 0 1156400 -212.40137 -212.40137 -7.6834661e-10 -7.431576e-10 -1.5665504e-09 4.66816e-12 -212.40137 0 1156489 -212.40137 -212.40137 -2.5328107e-10 -1.3042268e-10 -4.6099128e-10 -1.6842927e-10 -212.40137 0 Loop time of 33.6576 on 1 procs for 1040 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.400980869 -212.401370815 -212.401370815 Force two-norm initial, final = 0.36333 1.71857e-12 Force max component initial, final = 0.257671 1.44355e-12 Final line search alpha, max atom move = 1 1.44355e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.011 | 31.011 | 31.011 | 0.0 | 92.14 Neigh | 0.56949 | 0.56949 | 0.56949 | 0.0 | 1.69 Comm | 0.76367 | 0.76367 | 0.76367 | 0.0 | 2.27 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 0.01 Other | | 1.311 | | | 3.89 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: 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 = 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 : 1156489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156489 -212.37747 -212.37747 10.16272 -67.705158 42.922962 55.270356 -212.37747 0 1156500 -212.37771 -212.37771 2.1724203 1.0484494 3.1640554 2.3047562 -212.37771 0 1156600 -212.37777 -212.37777 -0.27084002 0.82472622 0.19958748 -1.8368338 -212.37777 0 1156700 -212.37777 -212.37777 0.13176011 0.8181441 -0.22495131 -0.19791245 -212.37777 0 1156800 -212.37777 -212.37777 0.17974034 -0.15192337 0.25786828 0.43327612 -212.37777 0 1156900 -212.37777 -212.37777 0.1838729 0.17667192 0.24162574 0.13332105 -212.37777 0 1157000 -212.37777 -212.37777 0.003662913 0.0059238263 0.018648522 -0.013583609 -212.37777 0 1157100 -212.37777 -212.37777 0.00038665003 -5.3647129e-05 0.00092793751 0.00028565971 -212.37777 0 1157200 -212.37777 -212.37777 -1.9885826e-06 -1.4307151e-06 -2.5286057e-06 -2.006427e-06 -212.37777 0 1157300 -212.37777 -212.37777 8.7383571e-09 -7.5473455e-08 -3.1796507e-08 1.3348503e-07 -212.37777 0 1157372 -212.37777 -212.37777 6.7743234e-09 4.0038587e-10 1.008959e-08 9.8329948e-09 -212.37777 0 Loop time of 28.7472 on 1 procs for 883 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.37746938 -212.377773826 -212.377773826 Force two-norm initial, final = 0.30728 4.54057e-11 Force max component initial, final = 0.21206 3.15982e-11 Final line search alpha, max atom move = 1 3.15982e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.771 | 26.771 | 26.771 | 0.0 | 93.12 Neigh | 0.37393 | 0.37393 | 0.37393 | 0.0 | 1.30 Comm | 0.50009 | 0.50009 | 0.50009 | 0.0 | 1.74 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0023012 | 0.0023012 | 0.0023012 | 0.0 | 0.01 Other | | 1.1 | | | 3.83 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: 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 = 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 : 1157372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157372 -212.35921 -212.35921 6.7900594 -50.883639 29.849089 41.404728 -212.35921 0 1157400 -212.35936 -212.35936 -1.9255736 -1.5038522 2.6517757 -6.9246442 -212.35936 0 1157500 -212.35938 -212.35938 -0.43034859 0.13728362 -0.70312007 -0.72520933 -212.35938 0 1157600 -212.35938 -212.35938 0.0165954 -0.096885725 0.10700868 0.039663247 -212.35938 0 1157700 -212.35938 -212.35938 -0.013838219 0.013566319 -0.054776925 -0.00030405234 -212.35938 0 1157800 -212.35938 -212.35938 0.0007053851 -0.0040321113 0.006790389 -0.00064212237 -212.35938 0 1157900 -212.35938 -212.35938 8.9375715e-06 3.4929674e-05 -2.9738309e-05 2.1621349e-05 -212.35938 0 1158000 -212.35938 -212.35938 1.0081616e-06 5.0501338e-07 6.9000471e-07 1.8294668e-06 -212.35938 0 1158100 -212.35938 -212.35938 2.8057705e-08 9.2554816e-08 -4.2392522e-08 3.4010821e-08 -212.35938 0 1158200 -212.35938 -212.35938 -4.0803227e-09 -8.2863845e-09 -8.7599449e-09 4.8053611e-09 -212.35938 0 1158300 -212.35938 -212.35938 3.2748068e-10 1.3491041e-09 1.3601177e-09 -1.7267798e-09 -212.35938 0 1158304 -212.35938 -212.35938 2.227178e-10 8.0926209e-10 9.5185838e-10 -1.0929671e-09 -212.35938 0 Loop time of 30.0838 on 1 procs for 932 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.359206675 -212.359382737 -212.359382737 Force two-norm initial, final = 0.227621 5.34982e-12 Force max component initial, final = 0.159383 3.42326e-12 Final line search alpha, max atom move = 1 3.42326e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.956 | 27.956 | 27.956 | 0.0 | 92.93 Neigh | 0.33964 | 0.33964 | 0.33964 | 0.0 | 1.13 Comm | 0.34717 | 0.34717 | 0.34717 | 0.0 | 1.15 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0023203 | 0.0023203 | 0.0023203 | 0.0 | 0.01 Other | | 1.438 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1158304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158304 -212.3479 -212.3479 6.8701831 -25.31358 18.367964 27.556165 -212.3479 0 1158400 -212.34797 -212.34797 -0.1783192 0.13943615 -0.10710162 -0.56729214 -212.34797 0 1158500 -212.34797 -212.34797 -0.018012087 -0.1345048 -0.00053294088 0.081001477 -212.34797 0 1158600 -212.34797 -212.34797 -0.058454565 -0.070292856 -0.099069584 -0.006001256 -212.34797 0 1158700 -212.34797 -212.34797 0.0071664371 0.013966016 0.011510782 -0.0039774865 -212.34797 0 1158800 -212.34797 -212.34797 -2.4071964e-05 0.00028544413 0.00034068207 -0.00069834209 -212.34797 0 1158900 -212.34797 -212.34797 -5.8384482e-06 -6.0051224e-06 -6.1120628e-06 -5.3981595e-06 -212.34797 0 1159000 -212.34797 -212.34797 -9.6432332e-11 -7.1491095e-09 -1.6065657e-08 2.292547e-08 -212.34797 0 1159049 -212.34797 -212.34797 1.1488966e-08 5.6158292e-08 5.2751281e-08 -7.4442675e-08 -212.34797 0 Loop time of 23.807 on 1 procs for 745 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.34790021 -212.347971687 -212.347971687 Force two-norm initial, final = 0.131888 3.36902e-10 Force max component initial, final = 0.0863181 2.3318e-10 Final line search alpha, max atom move = 1 2.3318e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.161 | 22.161 | 22.161 | 0.0 | 93.09 Neigh | 0.33194 | 0.33194 | 0.33194 | 0.0 | 1.39 Comm | 0.30646 | 0.30646 | 0.30646 | 0.0 | 1.29 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.09 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.01 Other | | 0.9855 | | | 4.14 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: 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 = 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 : 1159049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159049 -212.34457 -212.34457 2.1752574 -7.1179363 4.355808 9.2879006 -212.34457 0 1159100 -212.34458 -212.34458 -0.1232423 0.10245442 -0.29605095 -0.17613037 -212.34458 0 1159200 -212.34458 -212.34458 -0.099507606 -0.15285741 -0.17451773 0.028852324 -212.34458 0 1159300 -212.34458 -212.34458 0.015296335 0.049691708 -0.032015585 0.028212881 -212.34458 0 1159400 -212.34458 -212.34458 0.010872906 0.0047900766 0.017164887 0.010663756 -212.34458 0 1159500 -212.34458 -212.34458 -0.011522797 -0.015851207 0.0061548764 -0.024872061 -212.34458 0 1159600 -212.34458 -212.34458 -0.0018694249 -0.017341579 0.0018084493 0.009924855 -212.34458 0 1159700 -212.34458 -212.34458 0.0001043743 -0.00025067428 0.00045437466 0.00010942254 -212.34458 0 1159800 -212.34458 -212.34458 2.5339698e-06 -2.0674856e-05 -1.671489e-05 4.4991656e-05 -212.34458 0 1159825 -212.34458 -212.34458 -1.467518e-07 -3.189693e-05 3.39107e-05 -2.4540253e-06 -212.34458 0 Loop time of 23.562 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 = -212.344568598 -212.344579768 -212.344579768 Force two-norm initial, final = 0.0397125 1.47806e-07 Force max component initial, final = 0.0290951 1.06228e-07 Final line search alpha, max atom move = 1 1.06228e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.09 | 22.09 | 22.09 | 0.0 | 93.75 Neigh | 0.049476 | 0.049476 | 0.049476 | 0.0 | 0.21 Comm | 0.33633 | 0.33633 | 0.33633 | 0.0 | 1.43 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 0.01 Other | | 1.084 | | | 4.60 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: 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 : 1159825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159825 -212.34945 -212.34945 -3.37709 10.564937 -7.8860106 -12.810197 -212.34945 0 1159900 -212.34947 -212.34947 0.18325888 0.1790976 0.22151279 0.14916626 -212.34947 0 1160000 -212.34947 -212.34947 -0.13726409 0.16647733 -0.25363787 -0.32463173 -212.34947 0 1160100 -212.34947 -212.34947 -0.026212799 -0.03354025 -0.0046689251 -0.040429222 -212.34947 0 1160200 -212.34947 -212.34947 0.0017396619 -0.00085703308 -0.0064358043 0.012511823 -212.34947 0 1160300 -212.34947 -212.34947 3.620503e-06 1.0346139e-05 3.4039913e-06 -2.8886217e-06 -212.34947 0 1160400 -212.34947 -212.34947 2.5450263e-08 5.0647368e-09 3.7120028e-08 3.4166025e-08 -212.34947 0 1160435 -212.34947 -212.34947 -2.2271828e-09 -4.2577834e-09 -4.3786012e-09 1.9548363e-09 -212.34947 0 Loop time of 18.4955 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.349454181 -212.349469713 -212.349469713 Force two-norm initial, final = 0.0581595 2.57562e-11 Force max component initial, final = 0.0401295 1.37166e-11 Final line search alpha, max atom move = 1 1.37166e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.56 | 17.56 | 17.56 | 0.0 | 94.94 Neigh | 0.092644 | 0.092644 | 0.092644 | 0.0 | 0.50 Comm | 0.23023 | 0.23023 | 0.23023 | 0.0 | 1.24 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.12 Other | | 0.591 | | | 3.20 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: 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 = 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 : 1160435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160435 -212.36215 -212.36215 -7.5337599 27.583011 -20.838333 -29.345958 -212.36215 0 1160500 -212.36222 -212.36222 -0.15042929 -0.60240007 0.75303654 -0.60192433 -212.36222 0 1160600 -212.36223 -212.36223 -0.20419348 0.34917606 -1.2518791 0.29012257 -212.36223 0 1160700 -212.36223 -212.36223 -0.25682791 -0.13063543 -0.035434309 -0.60441399 -212.36223 0 1160800 -212.36223 -212.36223 -0.050436562 -0.04808583 -0.030943441 -0.072280413 -212.36223 0 1160900 -212.36223 -212.36223 0.014128553 0.087064572 0.0018316632 -0.046510576 -212.36223 0 1161000 -212.36223 -212.36223 0.0020904076 0.0052965813 0.0012305797 -0.00025593812 -212.36223 0 1161100 -212.36223 -212.36223 0.00030616103 -0.00090855297 0.0008341774 0.00099285864 -212.36223 0 1161200 -212.36223 -212.36223 -3.3201138e-07 1.2966768e-05 -4.4208392e-05 3.024559e-05 -212.36223 0 1161295 -212.36223 -212.36223 3.3670634e-08 2.6424227e-08 1.0688899e-08 6.3898775e-08 -212.36223 0 Loop time of 26.403 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 = -212.362146418 -212.362229697 -212.362229697 Force two-norm initial, final = 0.143437 2.72271e-10 Force max component initial, final = 0.0919279 2.00173e-10 Final line search alpha, max atom move = 1 2.00173e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.74 | 24.74 | 24.74 | 0.0 | 93.70 Neigh | 0.20215 | 0.20215 | 0.20215 | 0.0 | 0.77 Comm | 0.32526 | 0.32526 | 0.32526 | 0.0 | 1.23 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.01 Other | | 1.133 | | | 4.29 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: 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 = 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 : 1161295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161295 -212.3816 -212.3816 -9.2520335 49.971692 -33.133055 -44.594738 -212.3816 0 1161300 -212.38172 -212.38172 -19.153332 -11.60861 -39.705604 -6.1457809 -212.38172 0 1161400 -212.38179 -212.38179 -0.22550354 -0.26041872 -0.22413597 -0.19195592 -212.38179 0 1161500 -212.38179 -212.38179 -0.0034701507 -0.0075490533 -0.012801474 0.0099400751 -212.38179 0 1161600 -212.38179 -212.38179 0.00038802532 0.0011167391 6.5228906e-05 -1.7891998e-05 -212.38179 0 1161700 -212.38179 -212.38179 -2.9033513e-05 0.00013691045 8.2874258e-05 -0.00030688525 -212.38179 0 1161800 -212.38179 -212.38179 5.8964005e-08 4.9456183e-08 4.6122275e-08 8.1313558e-08 -212.38179 0 1161808 -212.38179 -212.38179 7.2859487e-09 1.8157097e-08 -1.0001968e-09 4.7009456e-09 -212.38179 0 Loop time of 15.9424 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.381597846 -212.381793535 -212.381793535 Force two-norm initial, final = 0.235981 7.96833e-11 Force max component initial, final = 0.156532 5.68608e-11 Final line search alpha, max atom move = 1 5.68608e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.561 | 14.561 | 14.561 | 0.0 | 91.33 Neigh | 0.26564 | 0.26564 | 0.26564 | 0.0 | 1.67 Comm | 0.27455 | 0.27455 | 0.27455 | 0.0 | 1.72 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.041835 | 0.041835 | 0.041835 | 0.0 | 0.26 Other | | 0.7992 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1161808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161808 -212.406 -212.406 -11.282499 66.420826 -44.58666 -55.681664 -212.406 0 1161900 -212.40632 -212.40632 -0.26946901 -0.37019737 -0.62244718 0.18423751 -212.40632 0 1162000 -212.40632 -212.40632 0.047529257 0.083616994 0.22930795 -0.17033717 -212.40632 0 1162100 -212.40632 -212.40632 0.01025424 0.0054084231 0.014063776 0.01129052 -212.40632 0 1162200 -212.40632 -212.40632 0.058337893 0.04834494 0.062636852 0.064031888 -212.40632 0 1162300 -212.40632 -212.40632 1.1091013e-05 0.0014662852 0.0005593338 -0.0019923459 -212.40632 0 1162400 -212.40632 -212.40632 2.312737e-08 -3.8906954e-07 -6.4699737e-08 5.2315138e-07 -212.40632 0 1162438 -212.40632 -212.40632 1.3174505e-06 -2.2775333e-07 1.7632384e-06 2.4168663e-06 -212.40632 0 Loop time of 19.5196 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.406002091 -212.406316626 -212.406316626 Force two-norm initial, final = 0.307595 9.61282e-09 Force max component initial, final = 0.208045 7.57081e-09 Final line search alpha, max atom move = 1 7.57081e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.954 | 17.954 | 17.954 | 0.0 | 91.98 Neigh | 0.59405 | 0.59405 | 0.59405 | 0.0 | 3.04 Comm | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.67 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.01 Other | | 0.8402 | | | 4.30 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: 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 = 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 : 1162438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162438 -212.43293 -212.43293 -11.494037 79.065802 -54.863157 -58.684756 -212.43293 0 1162500 -212.43332 -212.43332 -0.44659702 0.12308968 -0.56566707 -0.89721368 -212.43332 0 1162600 -212.43333 -212.43333 -0.034662064 -0.018780535 -0.045213601 -0.039992057 -212.43333 0 1162700 -212.43333 -212.43333 0.017062844 0.0097238998 0.014349994 0.027114638 -212.43333 0 1162800 -212.43333 -212.43333 -0.00049010546 -0.00023005324 -0.00080605439 -0.00043420875 -212.43333 0 1162809 -212.43333 -212.43333 0.00036024914 -0.00022778091 -0.00017567869 0.001484207 -212.43333 0 Loop time of 11.4829 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.432929472 -212.433327742 -212.433327742 Force two-norm initial, final = 0.355426 8.06824e-06 Force max component initial, final = 0.247634 4.64898e-06 Final line search alpha, max atom move = 1 4.64898e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 92.34 Neigh | 0.24765 | 0.24765 | 0.24765 | 0.0 | 2.16 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 1.27 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.4855 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162809 -212.45921 -212.45921 -10.355005 88.66788 -63.353297 -56.379598 -212.45921 0 1162900 -212.4596 -212.4596 0.37732578 0.59024555 -0.16027176 0.70200356 -212.4596 0 1163000 -212.4596 -212.4596 -0.031798749 -0.0014568238 -0.031550333 -0.062389092 -212.4596 0 1163100 -212.4596 -212.4596 -0.055856765 -0.020576926 -0.10951608 -0.037477288 -212.4596 0 1163200 -212.4596 -212.4596 0.0054011655 0.0068244234 0.0032176063 0.0061614669 -212.4596 0 1163300 -212.4596 -212.4596 4.8324721e-05 7.1901462e-05 2.5830254e-05 4.7242446e-05 -212.4596 0 1163400 -212.4596 -212.4596 3.7630092e-08 1.3196305e-07 4.9249663e-08 -6.8322438e-08 -212.4596 0 1163500 -212.4596 -212.4596 9.142411e-09 2.2204917e-08 -2.3715533e-08 2.8937848e-08 -212.4596 0 1163600 -212.4596 -212.4596 -2.7410193e-10 -1.7114156e-10 -2.2834057e-10 -4.2282367e-10 -212.4596 0 1163700 -212.4596 -212.4596 -6.172474e-10 -5.1620203e-10 -1.1333899e-09 -2.0215031e-10 -212.4596 0 1163715 -212.4596 -212.4596 -5.0102546e-10 9.3770505e-11 -8.3212391e-10 -7.6472299e-10 -212.4596 0 Loop time of 27.8335 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.459213202 -212.459602487 -212.459602487 Force two-norm initial, final = 0.386327 3.61689e-12 Force max component initial, final = 0.277685 2.60655e-12 Final line search alpha, max atom move = 1 2.60655e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.721 | 25.721 | 25.721 | 0.0 | 92.41 Neigh | 0.47424 | 0.47424 | 0.47424 | 0.0 | 1.70 Comm | 0.37115 | 0.37115 | 0.37115 | 0.0 | 1.33 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.022356 | 0.022356 | 0.022356 | 0.0 | 0.08 Other | | 1.244 | | | 4.47 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: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163715 -212.48097 -212.48097 -10.281704 90.402586 -71.065725 -50.181972 -212.48097 0 1163800 -212.48129 -212.48129 -2.5624496 -2.9904521 -4.8436419 0.14674536 -212.48129 0 1163900 -212.48129 -212.48129 0.061009259 -0.29548407 0.26158226 0.21692958 -212.48129 0 1164000 -212.48129 -212.48129 0.070515557 0.055039677 0.086829654 0.069677338 -212.48129 0 1164100 -212.48129 -212.48129 0.00064696354 0.00023716089 -0.00030648361 0.0020102134 -212.48129 0 1164200 -212.48129 -212.48129 -1.0235729e-05 -7.8677741e-05 3.140502e-05 1.6565534e-05 -212.48129 0 1164241 -212.48129 -212.48129 2.0506071e-06 1.8634713e-06 1.7113933e-06 2.5769567e-06 -212.48129 0 Loop time of 16.4107 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.480972909 -212.481290098 -212.481290098 Force two-norm initial, final = 0.394314 1.76005e-08 Force max component initial, final = 0.283099 8.07052e-09 Final line search alpha, max atom move = 1 8.07052e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.922 | 14.922 | 14.922 | 0.0 | 90.93 Neigh | 0.54276 | 0.54276 | 0.54276 | 0.0 | 3.31 Comm | 0.25309 | 0.25309 | 0.25309 | 0.0 | 1.54 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.6911 | | | 4.21 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: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164241 -212.49415 -212.49415 -4.6285168 89.492578 -74.197796 -29.180332 -212.49415 0 1164300 -212.49433 -212.49433 0.53735552 0.33863696 1.6952234 -0.42179378 -212.49433 0 1164400 -212.49433 -212.49433 0.22726296 0.26316061 0.39596596 0.022662309 -212.49433 0 1164500 -212.49433 -212.49433 0.048094873 -0.050044382 -0.18894752 0.38327652 -212.49433 0 1164600 -212.49433 -212.49433 -0.015203058 0.026442226 0.032647077 -0.10469848 -212.49433 0 1164700 -212.49433 -212.49433 -0.0024555304 -0.002837273 0.0052573539 -0.0097866722 -212.49433 0 1164800 -212.49433 -212.49433 -0.0010307119 -0.0041919046 -0.002296695 0.0033964639 -212.49433 0 1164900 -212.49433 -212.49433 0.0016337884 -0.0064151694 0.0012204066 0.010096128 -212.49433 0 1165000 -212.49433 -212.49433 -0.00083491822 -0.0014390208 -0.0021455157 0.0010797819 -212.49433 0 1165091 -212.49433 -212.49433 -0.00013240492 3.8087172e-05 0.00028126737 -0.00071656929 -212.49433 0 Loop time of 25.9854 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 = -212.494149291 -212.49432941 -212.49432941 Force two-norm initial, final = 0.375876 2.83525e-06 Force max component initial, final = 0.280231 2.24396e-06 Final line search alpha, max atom move = 1 2.24396e-06 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.59 | 24.59 | 24.59 | 0.0 | 94.63 Neigh | 0.096013 | 0.096013 | 0.096013 | 0.0 | 0.37 Comm | 0.23725 | 0.23725 | 0.23725 | 0.0 | 0.91 Output | 0.020622 | 0.020622 | 0.020622 | 0.0 | 0.08 Modify | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.01 Other | | 1.04 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1165091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165091 -212.49488 -212.49488 -0.56826721 77.067469 -77.170317 -1.6019533 -212.49488 0 1165100 -212.49497 -212.49497 1.0418309 1.7730254 3.54001 -2.1875426 -212.49497 0 1165200 -212.49498 -212.49498 0.028172437 0.11609072 0.093878811 -0.12545222 -212.49498 0 1165300 -212.49498 -212.49498 0.043051997 0.036551711 -0.049118516 0.1417228 -212.49498 0 1165400 -212.49498 -212.49498 0.1296626 0.15136644 0.13896005 0.098661296 -212.49498 0 1165500 -212.49498 -212.49498 -0.089968809 0.032724833 -0.31018917 0.0075579155 -212.49498 0 1165600 -212.49498 -212.49498 -0.027574165 -0.00090862454 -0.061009151 -0.020804721 -212.49498 0 1165700 -212.49498 -212.49498 -0.0034485331 -0.0028292891 -0.0016780593 -0.0058382508 -212.49498 0 1165800 -212.49498 -212.49498 -4.5196094e-05 0.00034414557 0.00040450272 -0.00088423658 -212.49498 0 1165857 -212.49498 -212.49498 -8.0189874e-08 -4.3096679e-08 -1.3460642e-07 -6.2866522e-08 -212.49498 0 Loop time of 23.2753 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.494882279 -212.494976887 -212.494976887 Force two-norm initial, final = 0.341601 1.42081e-08 Force max component initial, final = 0.241639 3.90072e-09 Final line search alpha, max atom move = 0.5 1.95036e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.934 | 21.934 | 21.934 | 0.0 | 94.24 Neigh | 0.011411 | 0.011411 | 0.011411 | 0.0 | 0.05 Comm | 0.28639 | 0.28639 | 0.28639 | 0.0 | 1.23 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 1.041 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1165857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165857 -212.48005 -212.48005 8.3430249 63.301722 -74.984553 36.711905 -212.48005 0 1165900 -212.48023 -212.48023 0.099769124 0.68133678 0.10033546 -0.48236488 -212.48023 0 1166000 -212.48023 -212.48023 -0.39645855 -0.28178377 -0.55602036 -0.35157153 -212.48023 0 1166100 -212.48023 -212.48023 -0.09287518 0.019568005 -0.16103111 -0.13716243 -212.48023 0 1166200 -212.48023 -212.48023 -0.25681397 -0.53549265 -0.29924731 0.064298036 -212.48023 0 1166300 -212.48023 -212.48023 -0.0051756735 -0.010307867 -0.0010576152 -0.004161538 -212.48023 0 1166344 -212.48023 -212.48023 -0.00021439691 0.00017909853 0.00080571443 -0.0016280037 -212.48023 0 Loop time of 14.8305 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.480048837 -212.480234875 -212.480234875 Force two-norm initial, final = 0.328972 9.32558e-06 Force max component initial, final = 0.234794 5.09738e-06 Final line search alpha, max atom move = 1 5.09738e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.643 | 13.643 | 13.643 | 0.0 | 91.99 Neigh | 0.35067 | 0.35067 | 0.35067 | 0.0 | 2.36 Comm | 0.17817 | 0.17817 | 0.17817 | 0.0 | 1.20 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.6573 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1166344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166344 -212.44812 -212.44812 11.705649 38.097023 -71.535119 68.555043 -212.44812 0 1166400 -212.44862 -212.44862 -0.15901849 -1.5828111 1.0701643 0.035591397 -212.44862 0 1166500 -212.44863 -212.44863 -0.38386891 -0.29671272 -0.27190055 -0.58299345 -212.44863 0 1166600 -212.44863 -212.44863 -0.23525155 -0.14905048 -0.47218088 -0.084523307 -212.44863 0 1166700 -212.44863 -212.44863 -0.0018645627 -0.0014114815 -0.007453869 0.0032716623 -212.44863 0 1166800 -212.44863 -212.44863 4.0473201e-06 2.298035e-07 -2.2224444e-06 1.4134601e-05 -212.44863 0 1166893 -212.44863 -212.44863 -1.1698641e-05 4.0161302e-06 -2.0214722e-05 -1.8897332e-05 -212.44863 0 Loop time of 16.8328 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.448123804 -212.448633357 -212.448633357 Force two-norm initial, final = 0.336176 8.77313e-08 Force max component initial, final = 0.224004 6.33228e-08 Final line search alpha, max atom move = 1 6.33228e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.516 | 15.516 | 15.516 | 0.0 | 92.18 Neigh | 0.24053 | 0.24053 | 0.24053 | 0.0 | 1.43 Comm | 0.29303 | 0.29303 | 0.29303 | 0.0 | 1.74 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.13 Other | | 0.761 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1166893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166893 -212.39936 -212.39936 22.504256 17.32584 -64.462553 114.64948 -212.39936 0 1166900 -212.4001 -212.4001 2.7005913 -2.2512489 -6.0675736 16.420597 -212.4001 0 1167000 -212.40051 -212.40051 0.3162857 1.2910843 1.0752544 -1.4174816 -212.40051 0 1167100 -212.40053 -212.40053 0.15365055 0.22435043 -0.18975745 0.42635868 -212.40053 0 1167200 -212.40053 -212.40053 -0.032426193 -0.12676385 0.044693938 -0.015208663 -212.40053 0 1167300 -212.40053 -212.40053 -0.0046123227 -0.049484843 0.0058120745 0.029835801 -212.40053 0 1167400 -212.40053 -212.40053 -0.00018328505 -0.00077390214 0.0014293354 -0.0012052884 -212.40053 0 1167500 -212.40053 -212.40053 -0.00016775009 -0.00052316074 -0.0002097621 0.00022967258 -212.40053 0 1167596 -212.40053 -212.40053 -3.4296241e-06 3.5263415e-06 -1.7163054e-05 3.3478407e-06 -212.40053 0 Loop time of 22.0293 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399359582 -212.400526547 -212.400526547 Force two-norm initial, final = 0.422613 6.98999e-08 Force max component initial, final = 0.359038 5.37679e-08 Final line search alpha, max atom move = 1 5.37679e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.68 | 19.68 | 19.68 | 0.0 | 89.34 Neigh | 0.8537 | 0.8537 | 0.8537 | 0.0 | 3.88 Comm | 0.41592 | 0.41592 | 0.41592 | 0.0 | 1.89 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.038332 | 0.038332 | 0.038332 | 0.0 | 0.17 Other | | 1.041 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1167596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167596 -212.33603 -212.33603 28.312867 -7.9257435 -56.671444 149.53579 -212.33603 0 1167600 -212.33722 -212.33722 22.57115 -15.583627 81.035957 2.2611187 -212.33722 0 1167700 -212.33795 -212.33795 -1.0801936 -2.3345628 -0.4578488 -0.44816936 -212.33795 0 1167800 -212.33798 -212.33798 1.7633353 2.42991 1.239311 1.620785 -212.33798 0 1167900 -212.33798 -212.33798 0.45256347 0.49751249 0.41886091 0.44131699 -212.33798 0 1168000 -212.33798 -212.33798 1.0297315 1.0652832 1.1170721 0.90683923 -212.33798 0 1168100 -212.33798 -212.33798 0.028709745 0.15377237 -0.01605834 -0.051584791 -212.33798 0 1168200 -212.33799 -212.33799 0.12186642 0.23204443 0.068834236 0.06472059 -212.33799 0 1168300 -212.33799 -212.33799 0.03776999 0.53572161 -0.25759725 -0.1648144 -212.33799 0 1168400 -212.33799 -212.33799 0.008591209 -0.035414622 0.02132664 0.03986161 -212.33799 0 1168500 -212.33799 -212.33799 -0.00049139136 7.5987967e-05 0.00010866325 -0.0016588253 -212.33799 0 1168594 -212.33799 -212.33799 -0.00032405325 2.7120753e-05 -0.00017185826 -0.00082742225 -212.33799 0 Loop time of 31.0062 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 = -212.336034903 -212.337985521 -212.337985521 Force two-norm initial, final = 0.51163 4.82673e-06 Force max component initial, final = 0.468353 2.59092e-06 Final line search alpha, max atom move = 1 2.59092e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.445 | 28.445 | 28.445 | 0.0 | 91.74 Neigh | 0.76509 | 0.76509 | 0.76509 | 0.0 | 2.47 Comm | 0.48326 | 0.48326 | 0.48326 | 0.0 | 1.56 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 0.01 Other | | 1.31 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1168594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168594 -212.26182 -212.26182 31.135661 -30.982974 -47.165157 171.55511 -212.26182 0 1168600 -212.26352 -212.26352 0.73400895 5.9868802 2.6364093 -6.4212627 -212.26352 0 1168700 -212.26442 -212.26442 0.32751655 -4.8910933 2.6302281 3.2434148 -212.26442 0 1168800 -212.26445 -212.26445 1.1596237 -0.97833964 2.5629904 1.8942203 -212.26445 0 1168900 -212.26446 -212.26446 0.61939039 0.9825618 1.0591451 -0.18353577 -212.26446 0 1169000 -212.26446 -212.26446 0.24015266 0.12255192 -0.052701337 0.65060738 -212.26446 0 1169100 -212.26446 -212.26446 0.2169888 0.2570408 0.21597305 0.17795254 -212.26446 0 1169200 -212.26446 -212.26446 0.010862963 0.015008641 0.017508664 7.1584091e-05 -212.26446 0 1169300 -212.26446 -212.26446 0.00019021686 0.00021500626 0.00017104896 0.00018459537 -212.26446 0 1169400 -212.26446 -212.26446 -4.2540987e-05 -4.5429645e-05 -3.2539934e-05 -4.9653382e-05 -212.26446 0 1169500 -212.26446 -212.26446 -4.9635376e-05 -7.4773408e-05 -3.3213965e-05 -4.0918757e-05 -212.26446 0 1169600 -212.26446 -212.26446 -4.7638968e-05 -3.8966561e-05 -3.0453844e-05 -7.3496499e-05 -212.26446 0 1169700 -212.26446 -212.26446 -5.559735e-05 -7.9296496e-05 -6.0609282e-05 -2.6886273e-05 -212.26446 0 1169719 -212.26446 -212.26446 -2.8617291e-05 -4.8795386e-05 -3.3827754e-05 -3.2287331e-06 -212.26446 0 Loop time of 35.1467 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 = -212.261824061 -212.264463208 -212.264463208 Force two-norm initial, final = 0.578342 1.88224e-07 Force max component initial, final = 0.53742 1.52918e-07 Final line search alpha, max atom move = 1 1.52918e-07 Iterations, force evaluations = 1125 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.75 | 31.75 | 31.75 | 0.0 | 90.33 Neigh | 1.1405 | 1.1405 | 1.1405 | 0.0 | 3.25 Comm | 0.62323 | 0.62323 | 0.62323 | 0.0 | 1.77 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.0025098 | 0.0025098 | 0.0025098 | 0.0 | 0.01 Other | | 1.63 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1169719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169719 -212.18106 -212.18106 34.455536 -49.689721 -39.76278 192.81911 -212.18106 0 1169800 -212.18417 -212.18417 -0.31955088 -0.15814111 -0.26214637 -0.53836516 -212.18417 0 1169900 -212.18418 -212.18418 -0.7534338 -1.4512561 -0.12274233 -0.68630296 -212.18418 0 1170000 -212.18418 -212.18418 -0.15092387 0.027852048 0.042824427 -0.5234481 -212.18418 0 1170100 -212.18419 -212.18419 -0.066304217 -0.11703554 -0.011563487 -0.070313625 -212.18419 0 1170200 -212.18419 -212.18419 -0.00029365245 -0.017452429 0.0096674697 0.0069040019 -212.18419 0 1170245 -212.18419 -212.18419 -0.0024575 -0.0016662149 -0.0036587813 -0.0020475037 -212.18419 0 Loop time of 16.6419 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.181061534 -212.184185156 -212.184185156 Force two-norm initial, final = 0.649859 1.56088e-05 Force max component initial, final = 0.604173 1.14676e-05 Final line search alpha, max atom move = 1 1.14676e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.826 | 14.826 | 14.826 | 0.0 | 89.09 Neigh | 0.77348 | 0.77348 | 0.77348 | 0.0 | 4.65 Comm | 0.40215 | 0.40215 | 0.40215 | 0.0 | 2.42 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.01 Other | | 0.639 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1170245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170245 -212.09792 -212.09792 36.809703 -62.032795 -31.627922 204.08983 -212.09792 0 1170300 -212.10109 -212.10109 1.964016 -10.182878 -2.1295697 18.204495 -212.10109 0 1170400 -212.10124 -212.10124 -1.2525794 -2.0556538 -0.76734639 -0.9347381 -212.10124 0 1170500 -212.10125 -212.10125 0.036077546 0.17781265 -0.49877829 0.42919827 -212.10125 0 1170600 -212.10125 -212.10125 -0.090173867 -0.0007479849 -0.23792298 -0.031850637 -212.10125 0 1170700 -212.10125 -212.10125 0.0066403368 0.029708184 -0.018719538 0.0089323646 -212.10125 0 1170800 -212.10125 -212.10125 -0.00016440614 -0.0092328849 0.0056469131 0.0030927533 -212.10125 0 1170845 -212.10125 -212.10125 0.00058854644 -0.0032928559 -0.0010991245 0.0061576198 -212.10125 0 Loop time of 19.2318 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.09791533 -212.101252774 -212.101252774 Force two-norm initial, final = 0.689743 2.222e-05 Force max component initial, final = 0.639646 1.9294e-05 Final line search alpha, max atom move = 1 1.9294e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.328 | 17.328 | 17.328 | 0.0 | 90.10 Neigh | 0.73263 | 0.73263 | 0.73263 | 0.0 | 3.81 Comm | 0.37492 | 0.37492 | 0.37492 | 0.0 | 1.95 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.11 Other | | 0.7739 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1170845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170845 -212.01627 -212.01627 36.240902 -70.976833 -24.747802 204.44734 -212.01627 0 1170900 -212.01936 -212.01936 16.444446 28.375311 4.4143781 16.543649 -212.01936 0 1171000 -212.01949 -212.01949 1.7760186 1.1354209 3.6936706 0.49896423 -212.01949 0 1171100 -212.0195 -212.0195 0.58526594 0.4616741 0.50350271 0.79062102 -212.0195 0 1171200 -212.0195 -212.0195 0.10839865 0.055137606 0.13214837 0.13790996 -212.0195 0 1171300 -212.0195 -212.0195 -0.0051587328 -0.021407468 0.010711023 -0.0047797531 -212.0195 0 1171400 -212.0195 -212.0195 -0.0074904782 -0.0082484043 -0.0058398292 -0.0083832013 -212.0195 0 1171500 -212.0195 -212.0195 0.015291857 0.0073471047 0.022375869 0.016152598 -212.0195 0 1171600 -212.0195 -212.0195 -2.1117112e-06 -2.9686459e-06 -8.1123419e-07 -2.5552535e-06 -212.0195 0 1171700 -212.0195 -212.0195 -4.3168893e-06 -1.6383619e-06 3.4958401e-06 -1.4808146e-05 -212.0195 0 1171800 -212.0195 -212.0195 -1.79672e-06 -3.0761275e-06 4.2654251e-06 -6.5794575e-06 -212.0195 0 1171900 -212.0195 -212.0195 -4.3241773e-07 1.1842117e-06 -9.8220028e-07 -1.4992646e-06 -212.0195 0 1172000 -212.0195 -212.0195 -4.7338667e-09 1.5595996e-08 -2.6570013e-08 -3.2275832e-09 -212.0195 0 1172018 -212.0195 -212.0195 -8.1568551e-09 -1.2179586e-08 -6.5324381e-09 -5.7585415e-09 -212.0195 0 Loop time of 36.624 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.016271458 -212.019499315 -212.019499315 Force two-norm initial, final = 0.696365 4.79309e-11 Force max component initial, final = 0.640938 3.82034e-11 Final line search alpha, max atom move = 1 3.82034e-11 Iterations, force evaluations = 1173 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.742 | 33.742 | 33.742 | 0.0 | 92.13 Neigh | 1.0003 | 1.0003 | 1.0003 | 0.0 | 2.73 Comm | 0.50776 | 0.50776 | 0.50776 | 0.0 | 1.39 Output | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.00 Modify | 0.002527 | 0.002527 | 0.002527 | 0.0 | 0.01 Other | | 1.371 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 119 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 : 1172018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172018 -212.03314 -212.03314 -6.7930145 0.80326389 15.118323 -36.300631 -212.03314 0 1172100 -212.03323 -212.03323 0.098113765 2.0113647 -0.75130155 -0.96572191 -212.03323 0 1172200 -212.03324 -212.03324 -0.29960677 -0.10679142 -0.37393676 -0.41809213 -212.03324 0 1172300 -212.03324 -212.03324 0.011170097 -0.079549194 -0.049544001 0.16260349 -212.03324 0 1172400 -212.03324 -212.03324 -0.033580153 0.12414169 -0.10057661 -0.12430554 -212.03324 0 1172500 -212.03324 -212.03324 -0.00063202718 -0.010250279 0.00060650018 0.0077476978 -212.03324 0 1172600 -212.03324 -212.03324 -2.7718911e-05 0.00026235324 -0.00070014647 0.0003546365 -212.03324 0 1172700 -212.03324 -212.03324 -1.1920483e-06 2.6841143e-07 1.9120859e-06 -5.7566422e-06 -212.03324 0 1172794 -212.03324 -212.03324 -4.0562854e-09 -6.4459259e-09 -3.9721997e-09 -1.7507306e-09 -212.03324 0 Loop time of 24.0166 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 = -212.033142572 -212.033236882 -212.033236882 Force two-norm initial, final = 0.125305 1.50173e-10 Force max component initial, final = 0.113833 3.54094e-11 Final line search alpha, max atom move = 0.5 1.77047e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.051 | 22.051 | 22.051 | 0.0 | 91.82 Neigh | 0.45735 | 0.45735 | 0.45735 | 0.0 | 1.90 Comm | 0.43908 | 0.43908 | 0.43908 | 0.0 | 1.83 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.01 Other | | 1.067 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1172794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172794 -211.95448 -211.95448 32.24496 -77.331776 -17.14356 191.21022 -211.95448 0 1172800 -211.95632 -211.95632 0.56620822 2.9756977 -0.44030168 -0.83677135 -211.95632 0 1172900 -211.95724 -211.95724 -2.4574619 -2.3104209 -2.5638772 -2.4980876 -211.95724 0 1173000 -211.95725 -211.95725 -0.15634335 0.2103195 0.18440994 -0.86375948 -211.95725 0 1173100 -211.95725 -211.95725 0.052741413 -0.18942864 -0.057253676 0.40490655 -211.95725 0 1173200 -211.95725 -211.95725 0.068644074 -0.04142397 0.14876595 0.098590245 -211.95725 0 1173300 -211.95725 -211.95725 0.046261277 0.025142732 0.076699713 0.036941387 -211.95725 0 1173400 -211.95725 -211.95725 0.036910191 -0.054912985 -0.043411613 0.20905517 -211.95725 0 1173500 -211.95725 -211.95725 -0.0940048 -0.03892589 -0.098727184 -0.14436133 -211.95725 0 1173600 -211.95725 -211.95725 -0.0032286332 0.040863995 -0.012303543 -0.038246351 -211.95725 0 1173700 -211.95725 -211.95725 -0.00066777388 -0.0065819723 0.0017190097 0.002859641 -211.95725 0 1173717 -211.95725 -211.95725 0.0010953752 -0.0028301817 0.0063207495 -0.00020444233 -211.95725 0 Loop time of 28.8761 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 = -211.954479729 -211.957254773 -211.957254773 Force two-norm initial, final = 0.661207 3.7357e-05 Force max component initial, final = 0.599573 1.98237e-05 Final line search alpha, max atom move = 1 1.98237e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.519 | 26.519 | 26.519 | 0.0 | 91.84 Neigh | 0.838 | 0.838 | 0.838 | 0.0 | 2.90 Comm | 0.43529 | 0.43529 | 0.43529 | 0.0 | 1.51 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.07 Modify | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 0.01 Other | | 1.061 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1173717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173717 -211.88587 -211.88587 30.419835 -73.392349 -10.809159 175.46101 -211.88587 0 1173800 -211.88812 -211.88812 1.529109 3.103588 -5.1784929 6.662232 -211.88812 0 1173900 -211.88815 -211.88815 0.22277304 0.19417732 0.60391415 -0.12977234 -211.88815 0 1174000 -211.88815 -211.88815 -0.15011765 -0.72975425 0.54509317 -0.26569187 -211.88815 0 1174100 -211.88816 -211.88816 0.098098163 0.30658037 0.10296907 -0.11525496 -211.88816 0 1174200 -211.88816 -211.88816 0.0010193602 0.003894209 0.030589146 -0.031425274 -211.88816 0 1174300 -211.88816 -211.88816 0.026060854 0.021740046 0.11780331 -0.061360789 -211.88816 0 1174400 -211.88816 -211.88816 -0.011836855 -0.020449385 0.016324917 -0.031386096 -211.88816 0 1174500 -211.88816 -211.88816 -4.2616833e-05 2.9598368e-05 3.0913245e-05 -0.00018836211 -211.88816 0 1174600 -211.88816 -211.88816 -3.1861234e-07 -8.0856842e-07 -8.4742493e-07 7.0015633e-07 -211.88816 0 1174700 -211.88816 -211.88816 -2.1490545e-08 -1.145272e-07 7.610279e-08 -2.6047222e-08 -211.88816 0 1174731 -211.88816 -211.88816 1.238091e-08 -4.6582214e-09 2.6209902e-08 1.559105e-08 -211.88816 0 Loop time of 32.0231 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 = -211.885870454 -211.888156975 -211.888156975 Force two-norm initial, final = 0.608524 1.27786e-10 Force max component initial, final = 0.550329 8.22196e-11 Final line search alpha, max atom move = 1 8.22196e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.29 | 29.29 | 29.29 | 0.0 | 91.47 Neigh | 1.0369 | 1.0369 | 1.0369 | 0.0 | 3.24 Comm | 0.54486 | 0.54486 | 0.54486 | 0.0 | 1.70 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0022907 | 0.0022907 | 0.0022907 | 0.0 | 0.01 Other | | 1.149 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1174731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174731 -211.8263 -211.8263 27.960441 -65.198232 -7.2437063 156.32326 -211.8263 0 1174800 -211.82801 -211.82801 2.2833843 -0.88139704 -0.68266239 8.4142122 -211.82801 0 1174900 -211.82804 -211.82804 0.049116422 -0.053632422 0.2291189 -0.028137216 -211.82804 0 1175000 -211.82804 -211.82804 0.19978958 0.17582264 0.15708159 0.26646452 -211.82804 0 1175100 -211.82804 -211.82804 0.10418151 0.2493213 -0.07747145 0.14069467 -211.82804 0 1175200 -211.82804 -211.82804 -0.013431932 0.058103843 -0.012459582 -0.085940056 -211.82804 0 1175300 -211.82804 -211.82804 -0.0023212363 -0.0074812864 -0.00075985169 0.0012774292 -211.82804 0 1175400 -211.82804 -211.82804 0.0094571553 -0.0050565981 0.022104673 0.011323391 -211.82804 0 1175500 -211.82804 -211.82804 8.1747233e-06 -1.7331911e-05 -3.2190749e-05 7.404683e-05 -211.82804 0 1175570 -211.82804 -211.82804 -3.2492556e-09 -4.4723272e-08 -6.0989233e-08 9.5964739e-08 -211.82804 0 Loop time of 26.154 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.826296029 -211.828044658 -211.828044658 Force two-norm initial, final = 0.541233 6.03873e-10 Force max component initial, final = 0.490419 3.01021e-10 Final line search alpha, max atom move = 0.5 1.5051e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.078 | 24.078 | 24.078 | 0.0 | 92.06 Neigh | 0.48471 | 0.48471 | 0.48471 | 0.0 | 1.85 Comm | 0.45044 | 0.45044 | 0.45044 | 0.0 | 1.72 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.09 Other | | 1.119 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1175570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175570 -211.77739 -211.77739 25.775407 -49.895789 -3.451049 130.67306 -211.77739 0 1175600 -211.77849 -211.77849 1.5629211 4.0610201 0.31393693 0.31380632 -211.77849 0 1175700 -211.77858 -211.77858 0.92874156 2.2419225 1.57614 -1.0318379 -211.77858 0 1175800 -211.77859 -211.77859 0.34586738 1.3492729 0.12727443 -0.43894522 -211.77859 0 1175900 -211.77859 -211.77859 0.30110162 0.56496031 0.60324474 -0.26490018 -211.77859 0 1176000 -211.77859 -211.77859 -0.027442346 -0.020880541 -0.053951884 -0.0074946127 -211.77859 0 1176100 -211.77859 -211.77859 2.7617175e-05 0.0036859772 -0.049460729 0.045857604 -211.77859 0 1176200 -211.77859 -211.77859 -0.0001435041 -0.00092876949 -0.0006060734 0.0011043306 -211.77859 0 1176300 -211.77859 -211.77859 2.5984426e-05 0.00048335646 -5.8125495e-05 -0.00034727769 -211.77859 0 1176400 -211.77859 -211.77859 -1.5614183e-06 -1.0887691e-06 -1.7827729e-06 -1.8127128e-06 -211.77859 0 1176446 -211.77859 -211.77859 -1.9525991e-08 -3.3572827e-07 1.0264289e-08 2.6688601e-07 -211.77859 0 Loop time of 26.9604 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 = -211.777391769 -211.778592836 -211.778592836 Force two-norm initial, final = 0.44678 1.34933e-09 Force max component initial, final = 0.410039 1.05386e-09 Final line search alpha, max atom move = 1 1.05386e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.933 | 24.933 | 24.933 | 0.0 | 92.48 Neigh | 0.56082 | 0.56082 | 0.56082 | 0.0 | 2.08 Comm | 0.3689 | 0.3689 | 0.3689 | 0.0 | 1.37 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.01 Other | | 1.095 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1176446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176446 -211.7403 -211.7403 17.09449 -41.394074 -5.1502039 97.827748 -211.7403 0 1176500 -211.74096 -211.74096 1.1003544 1.0177474 1.8732761 0.41003963 -211.74096 0 1176600 -211.74099 -211.74099 1.6812655 1.9161817 1.9983131 1.1293016 -211.74099 0 1176700 -211.74099 -211.74099 -0.021278295 -0.010841025 -0.020698799 -0.032295061 -211.74099 0 1176800 -211.74099 -211.74099 -5.3499042e-05 -0.00020434601 0.00013352951 -8.9680627e-05 -211.74099 0 1176900 -211.74099 -211.74099 2.9309674e-05 3.1555759e-05 2.9862966e-05 2.6510296e-05 -211.74099 0 1176950 -211.74099 -211.74099 2.2322517e-08 8.4517825e-08 -2.8000034e-08 1.0449761e-08 -211.74099 0 Loop time of 15.9109 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.740303217 -211.740987336 -211.740987336 Force two-norm initial, final = 0.339604 1.2185e-09 Force max component initial, final = 0.307036 2.77731e-10 Final line search alpha, max atom move = 0.5 1.38866e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.368 | 14.368 | 14.368 | 0.0 | 90.30 Neigh | 0.53625 | 0.53625 | 0.53625 | 0.0 | 3.37 Comm | 0.36742 | 0.36742 | 0.36742 | 0.0 | 2.31 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.01 Other | | 0.6375 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1176950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176950 -211.71561 -211.71561 11.628418 -28.35216 -2.1860438 65.423457 -211.71561 0 1177000 -211.71588 -211.71588 2.1323601 4.8094264 1.6099821 -0.022328227 -211.71588 0 1177100 -211.71591 -211.71591 1.8073942 0.36867633 3.2832383 1.770268 -211.71591 0 1177200 -211.71592 -211.71592 -0.55003368 -0.45524727 -0.36800239 -0.82685137 -211.71592 0 1177300 -211.71592 -211.71592 -0.10876216 -0.17777686 -0.11288328 -0.035626345 -211.71592 0 1177400 -211.71592 -211.71592 -0.0088573167 0.0062348541 -0.052209741 0.019402937 -211.71592 0 1177500 -211.71592 -211.71592 -0.0021584871 -0.0091291421 0.00986429 -0.0072106092 -211.71592 0 1177532 -211.71592 -211.71592 -0.002243133 -0.00027872626 -0.0039353574 -0.0025153153 -211.71592 0 Loop time of 18.1842 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 = -211.715609672 -211.715916287 -211.715916287 Force two-norm initial, final = 0.227846 1.53178e-05 Force max component initial, final = 0.205363 1.23538e-05 Final line search alpha, max atom move = 1 1.23538e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.854 | 16.854 | 16.854 | 0.0 | 92.68 Neigh | 0.32584 | 0.32584 | 0.32584 | 0.0 | 1.79 Comm | 0.28562 | 0.28562 | 0.28562 | 0.0 | 1.57 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.01 Other | | 0.7173 | | | 3.94 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: 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 = 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 : 1177532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177532 -211.70372 -211.70372 4.8365506 -15.168602 -0.58033378 30.258588 -211.70372 0 1177600 -211.7038 -211.7038 -0.037980503 -0.030705102 0.058565572 -0.14180198 -211.7038 0 1177700 -211.7038 -211.7038 0.19683251 0.11774398 0.36115014 0.1116034 -211.7038 0 1177800 -211.7038 -211.7038 0.035354836 0.038009025 0.001457265 0.066598219 -211.7038 0 1177900 -211.7038 -211.7038 -0.038310671 -0.031764433 -0.026836954 -0.056330624 -211.7038 0 1178000 -211.7038 -211.7038 -0.00085392972 -0.0079429018 -0.013324336 0.018705448 -211.7038 0 1178074 -211.7038 -211.7038 0.0019749662 0.0019615168 0.0024752843 0.0014880975 -211.7038 0 Loop time of 16.6248 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.703724691 -211.703800241 -211.703800241 Force two-norm initial, final = 0.108289 1.11621e-05 Force max component initial, final = 0.0949903 7.77081e-06 Final line search alpha, max atom move = 1 7.77081e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 92.93 Neigh | 0.24334 | 0.24334 | 0.24334 | 0.0 | 1.46 Comm | 0.21826 | 0.21826 | 0.21826 | 0.0 | 1.31 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.7116 | | | 4.28 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: 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 = 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 : 1178074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178074 -211.70491 -211.70491 0.25611736 1.0363697 1.3616679 -1.6296855 -211.70491 0 1178100 -211.70491 -211.70491 -0.058160197 0.1634932 -0.10078024 -0.23719355 -211.70491 0 1178200 -211.70492 -211.70492 -0.09736076 -0.29205956 0.23775579 -0.2377785 -211.70492 0 1178300 -211.70492 -211.70492 -0.078640772 -0.17625635 0.045859693 -0.10552566 -211.70492 0 1178400 -211.70492 -211.70492 -0.029995839 0.0042906109 -0.0049306911 -0.089347438 -211.70492 0 1178500 -211.70492 -211.70492 0.00031719993 0.0031724986 0.0015280498 -0.0037489486 -211.70492 0 1178600 -211.70492 -211.70492 0.0015833821 0.0030592747 -0.0001747051 0.0018655766 -211.70492 0 1178700 -211.70492 -211.70492 -4.964036e-07 4.2084047e-05 -1.9390493e-05 -2.4182764e-05 -211.70492 0 1178786 -211.70492 -211.70492 3.4357496e-05 3.3630565e-05 3.5468481e-05 3.3973442e-05 -211.70492 0 Loop time of 21.6865 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.704908733 -211.704915334 -211.704915334 Force two-norm initial, final = 0.00972252 1.87136e-07 Force max component initial, final = 0.00511627 1.1135e-07 Final line search alpha, max atom move = 1 1.1135e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.308 | 20.308 | 20.308 | 0.0 | 93.64 Neigh | 0.042461 | 0.042461 | 0.042461 | 0.0 | 0.20 Comm | 0.35639 | 0.35639 | 0.35639 | 0.0 | 1.64 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.9777 | | | 4.51 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178786 -211.71913 -211.71913 -8.5167432 12.670141 -0.7595594 -37.460811 -211.71913 0 1178800 -211.71921 -211.71921 1.7093535 4.3469417 0.55708036 0.22403834 -211.71921 0 1178900 -211.71923 -211.71923 0.03558977 -0.76610132 0.41439095 0.45847968 -211.71923 0 1179000 -211.71923 -211.71923 0.051527928 0.24091982 -0.41255586 0.32621982 -211.71923 0 1179100 -211.71923 -211.71923 0.11355246 -0.11094901 0.4529022 -0.0012958062 -211.71923 0 1179200 -211.71923 -211.71923 0.015208424 0.00018038413 0.0047723295 0.040672559 -211.71923 0 1179300 -211.71923 -211.71923 0.0042946758 -0.023562098 -0.011769681 0.048215807 -211.71923 0 1179400 -211.71923 -211.71923 -0.0041087443 -0.012348689 0.0066394689 -0.0066170132 -211.71923 0 1179500 -211.71923 -211.71923 -0.00036782031 0.004071768 -0.0041461039 -0.0010291251 -211.71923 0 1179502 -211.71923 -211.71923 -6.7221335e-05 -1.4368272e-05 4.0435542e-05 -0.00022773127 -211.71923 0 Loop time of 22.2056 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.719125576 -211.719231531 -211.719231531 Force two-norm initial, final = 0.12654 6.49005e-06 Force max component initial, final = 0.117605 1.23136e-06 Final line search alpha, max atom move = 1 1.23136e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.558 | 20.558 | 20.558 | 0.0 | 92.58 Neigh | 0.42449 | 0.42449 | 0.42449 | 0.0 | 1.91 Comm | 0.33197 | 0.33197 | 0.33197 | 0.0 | 1.49 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.08 Other | | 0.8728 | | | 3.93 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: 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 = 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 : 1179502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179502 -211.74615 -211.74615 -13.207953 29.285992 0.55532604 -69.465176 -211.74615 0 1179600 -211.7465 -211.7465 2.0432343 1.8990022 2.3623536 1.8683472 -211.7465 0 1179700 -211.7465 -211.7465 -0.23029077 -1.2270698 -0.59863344 1.134831 -211.7465 0 1179800 -211.74651 -211.74651 0.020417332 0.034307968 -0.71269169 0.73963572 -211.74651 0 1179900 -211.74651 -211.74651 0.023443385 -0.18460639 -0.6051464 0.86008295 -211.74651 0 1180000 -211.74651 -211.74651 -0.077806282 -0.075875207 -0.080256481 -0.077287159 -211.74651 0 1180100 -211.74651 -211.74651 5.0666242e-05 -0.00015038675 -0.00018561563 0.00048800111 -211.74651 0 1180200 -211.74651 -211.74651 0.00035260623 0.00060269506 0.00062201952 -0.0001668959 -211.74651 0 1180232 -211.74651 -211.74651 -2.0462612e-05 -5.8514909e-05 1.7020791e-05 -1.9893717e-05 -211.74651 0 Loop time of 23.0934 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 = -211.746151887 -211.746508964 -211.746508964 Force two-norm initial, final = 0.24076 2.03481e-07 Force max component initial, final = 0.218065 1.83653e-07 Final line search alpha, max atom move = 1 1.83653e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.857 | 20.857 | 20.857 | 0.0 | 90.32 Neigh | 0.96644 | 0.96644 | 0.96644 | 0.0 | 4.18 Comm | 0.34123 | 0.34123 | 0.34123 | 0.0 | 1.48 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.042332 | 0.042332 | 0.042332 | 0.0 | 0.18 Other | | 0.8858 | | | 3.84 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: 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 = 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 : 1180232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180232 -211.78537 -211.78537 -17.816988 41.983765 5.6236866 -101.05842 -211.78537 0 1180300 -211.7861 -211.7861 -1.4285364 -1.1724165 -2.3790405 -0.73415224 -211.7861 0 1180400 -211.78611 -211.78611 0.54488888 0.44559425 0.82981714 0.35925526 -211.78611 0 1180500 -211.78611 -211.78611 0.081366339 -0.15116889 0.11803638 0.27723153 -211.78611 0 1180600 -211.78612 -211.78612 -0.04422698 -0.076034067 -0.14078191 0.084135037 -211.78612 0 1180700 -211.78612 -211.78612 -0.011952126 -0.011359846 -0.0055013382 -0.018995194 -211.78612 0 1180800 -211.78612 -211.78612 -0.000163091 -0.001060299 0.001073454 -0.00050242796 -211.78612 0 1180900 -211.78612 -211.78612 -0.00023080641 -0.00033757407 -0.00019143628 -0.00016340887 -211.78612 0 1180938 -211.78612 -211.78612 2.1618519e-08 -1.0814099e-06 -6.9283357e-07 1.8390991e-06 -211.78612 0 Loop time of 21.8461 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 = -211.785374275 -211.786116762 -211.786116762 Force two-norm initial, final = 0.349776 1.90497e-08 Force max component initial, final = 0.317207 5.77313e-09 Final line search alpha, max atom move = 0.5 2.88657e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.376 | 20.376 | 20.376 | 0.0 | 93.27 Neigh | 0.33251 | 0.33251 | 0.33251 | 0.0 | 1.52 Comm | 0.37103 | 0.37103 | 0.37103 | 0.0 | 1.70 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.01 Other | | 0.7647 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1180938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180938 -211.83611 -211.83611 -22.056737 52.89656 7.3782712 -126.44504 -211.83611 0 1181000 -211.83729 -211.83729 -0.33011267 -5.2731526 0.33495386 3.9478607 -211.83729 0 1181100 -211.83733 -211.83733 0.043334287 -0.0092548395 0.14860171 -0.0093440141 -211.83733 0 1181200 -211.83733 -211.83733 -0.10029616 -0.14962188 -0.035318407 -0.11594819 -211.83733 0 1181300 -211.83733 -211.83733 -0.022539182 -0.0042879458 -0.017766577 -0.045563023 -211.83733 0 1181400 -211.83733 -211.83733 0.00087879738 0.0086198597 0.0084126537 -0.014396121 -211.83733 0 1181500 -211.83733 -211.83733 -2.0492401e-08 -7.8690553e-06 7.2547126e-06 5.5286555e-07 -211.83733 0 1181600 -211.83733 -211.83733 6.5927525e-07 -3.2128082e-06 5.638396e-06 -4.4776213e-07 -211.83733 0 1181700 -211.83733 -211.83733 2.2456467e-08 6.0889846e-09 -2.1534887e-08 8.2815304e-08 -211.83733 0 1181769 -211.83733 -211.83733 -1.6057552e-09 -2.9215578e-09 -5.2577576e-10 -1.3699319e-09 -211.83733 0 Loop time of 25.9488 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 = -211.836105815 -211.83733145 -211.83733145 Force two-norm initial, final = 0.438446 1.07919e-11 Force max component initial, final = 0.396833 9.16569e-12 Final line search alpha, max atom move = 1 9.16569e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.345 | 23.345 | 23.345 | 0.0 | 89.96 Neigh | 1.0576 | 1.0576 | 1.0576 | 0.0 | 4.08 Comm | 0.38095 | 0.38095 | 0.38095 | 0.0 | 1.47 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.01 Other | | 1.163 | | | 4.48 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: 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 = 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 : 1181769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181769 -211.89715 -211.89715 -24.047865 63.52495 11.484 -147.15254 -211.89715 0 1181800 -211.89873 -211.89873 0.069958815 -9.0514861 16.767431 -7.5060682 -211.89873 0 1181900 -211.89887 -211.89887 -0.1279134 -0.25172315 -1.1573254 1.0253083 -211.89887 0 1182000 -211.89889 -211.89889 0.30017004 0.71120323 0.28344957 -0.094142685 -211.89889 0 1182100 -211.89889 -211.89889 -0.12534054 -0.12738979 0.036254088 -0.28488592 -211.89889 0 1182200 -211.89889 -211.89889 -0.00041824709 0.00047334272 -0.0023324535 0.00060436949 -211.89889 0 1182300 -211.89889 -211.89889 6.9634861e-06 -0.00049868785 0.00025089937 0.00026867894 -211.89889 0 1182400 -211.89889 -211.89889 3.0969565e-06 -1.1238107e-05 9.1146256e-06 1.1414351e-05 -211.89889 0 1182500 -211.89889 -211.89889 1.7547466e-07 1.3298726e-07 2.2624737e-07 1.6718937e-07 -211.89889 0 1182600 -211.89889 -211.89889 5.7262693e-09 4.7438394e-09 4.2870769e-09 8.1478916e-09 -211.89889 0 1182604 -211.89889 -211.89889 3.4908292e-09 2.8221628e-10 6.6332468e-09 3.5570245e-09 -211.89889 0 Loop time of 26.5488 on 1 procs for 835 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 = -211.897147506 -211.898887826 -211.898887826 Force two-norm initial, final = 0.513479 2.45396e-11 Force max component initial, final = 0.461733 2.08105e-11 Final line search alpha, max atom move = 1 2.08105e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.068 | 24.068 | 24.068 | 0.0 | 90.66 Neigh | 0.87373 | 0.87373 | 0.87373 | 0.0 | 3.29 Comm | 0.37987 | 0.37987 | 0.37987 | 0.0 | 1.43 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 1.225 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 115 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182604 -211.96687 -211.96687 -29.109409 67.135645 12.150677 -166.61455 -211.96687 0 1182700 -211.9691 -211.9691 1.6286023 1.2593677 8.3151341 -4.6886949 -211.9691 0 1182800 -211.96914 -211.96914 -0.10797436 -0.73186674 -0.13621053 0.5441542 -211.96914 0 1182900 -211.96914 -211.96914 -0.001301049 0.19830204 0.80613166 -1.0083368 -211.96914 0 1183000 -211.96914 -211.96914 0.14190272 0.29767071 -0.023847719 0.15188516 -211.96914 0 1183100 -211.96915 -211.96915 0.16189785 0.31672451 -0.087267621 0.25623668 -211.96915 0 1183200 -211.96915 -211.96915 0.082207961 0.0018281913 0.075629993 0.1691657 -211.96915 0 1183300 -211.96915 -211.96915 0.022114726 0.053539969 -0.016874206 0.029678416 -211.96915 0 1183400 -211.96915 -211.96915 -0.00019774645 -0.0027218417 0.0009815283 0.0011470741 -211.96915 0 1183500 -211.96915 -211.96915 -2.3683309e-06 -4.7833872e-06 -1.0760332e-05 8.4387268e-06 -211.96915 0 1183528 -211.96915 -211.96915 -0.00017433114 -0.00013608104 -0.00020942514 -0.00017748724 -211.96915 0 Loop time of 30.2418 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 = -211.96687211 -211.969146066 -211.969146066 Force two-norm initial, final = 0.575439 9.69344e-07 Force max component initial, final = 0.522688 6.56873e-07 Final line search alpha, max atom move = 1 6.56873e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.887 | 26.887 | 26.887 | 0.0 | 88.91 Neigh | 1.6279 | 1.6279 | 1.6279 | 0.0 | 5.38 Comm | 0.53745 | 0.53745 | 0.53745 | 0.0 | 1.78 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.01 Other | | 1.187 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 161 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 : 1183528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183528 -212.04311 -212.04311 -30.354253 69.88226 17.325257 -178.27028 -212.04311 0 1183600 -212.04572 -212.04572 0.47767766 -0.50503859 1.5769696 0.36110197 -212.04572 0 1183700 -212.04582 -212.04582 0.48143953 0.86903164 0.18767824 0.3876087 -212.04582 0 1183800 -212.04582 -212.04582 0.055310432 0.14887453 0.082724225 -0.065667457 -212.04582 0 1183900 -212.04582 -212.04582 -0.00012870937 0.0027689386 -0.0032617634 0.00010669672 -212.04582 0 1184000 -212.04582 -212.04582 -4.3106295e-06 -4.5227411e-06 -4.414468e-06 -3.9946796e-06 -212.04582 0 1184100 -212.04582 -212.04582 1.4949777e-09 -3.7174393e-09 1.2576504e-09 6.9447221e-09 -212.04582 0 1184166 -212.04582 -212.04582 -3.0829331e-09 1.104781e-08 2.1229364e-09 -2.2419546e-08 -212.04582 0 Loop time of 20.1795 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.043110228 -212.045818253 -212.045818253 Force two-norm initial, final = 0.614628 8.13466e-11 Force max component initial, final = 0.559116 7.03297e-11 Final line search alpha, max atom move = 1 7.03297e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.148 | 18.148 | 18.148 | 0.0 | 89.93 Neigh | 0.88758 | 0.88758 | 0.88758 | 0.0 | 4.40 Comm | 0.3063 | 0.3063 | 0.3063 | 0.0 | 1.52 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.01 Other | | 0.8359 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1184166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184166 -212.12313 -212.12313 -31.163259 67.532457 22.643757 -183.66599 -212.12313 0 1184200 -212.1258 -212.1258 8.0415724 11.341576 8.4619083 4.3212334 -212.1258 0 1184300 -212.12606 -212.12606 -0.030496387 -0.62246691 -0.26249068 0.79346843 -212.12606 0 1184400 -212.12607 -212.12607 -0.14819443 -0.19210855 -0.14339362 -0.10908112 -212.12607 0 1184500 -212.12607 -212.12607 0.18888947 0.0012694391 0.15822788 0.40717109 -212.12607 0 1184600 -212.12607 -212.12607 -0.03878304 -0.0046570823 -0.022786356 -0.08890568 -212.12607 0 1184665 -212.12607 -212.12607 0.0063108854 0.0063389819 0.0043873104 0.0082063638 -212.12607 0 Loop time of 15.9665 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 = -212.123129396 -212.126065554 -212.126065554 Force two-norm initial, final = 0.629967 4.22269e-05 Force max component initial, final = 0.575887 2.57372e-05 Final line search alpha, max atom move = 1 2.57372e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.15 | 14.15 | 14.15 | 0.0 | 88.62 Neigh | 0.85777 | 0.85777 | 0.85777 | 0.0 | 5.37 Comm | 0.34468 | 0.34468 | 0.34468 | 0.0 | 2.16 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.6126 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 95 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 : 1184665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184665 -212.20348 -212.20348 -31.30392 59.300448 28.751714 -181.96392 -212.20348 0 1184700 -212.20605 -212.20605 -6.3435185 1.7846446 -27.403374 6.5881743 -212.20605 0 1184800 -212.20637 -212.20637 -1.8533068 -5.3397589 -2.3730744 2.1529128 -212.20637 0 1184900 -212.20643 -212.20643 0.65592298 -0.0071436008 -0.27971608 2.2546286 -212.20643 0 1185000 -212.20644 -212.20644 0.24978427 0.6341001 0.0025462036 0.1127065 -212.20644 0 1185100 -212.20644 -212.20644 -0.13226209 -0.18399078 -0.12217359 -0.090621903 -212.20644 0 1185200 -212.20644 -212.20644 0.027666771 0.013207007 0.018405177 0.051388128 -212.20644 0 1185300 -212.20644 -212.20644 0.033851169 0.067820418 0.043174121 -0.0094410325 -212.20644 0 1185400 -212.20644 -212.20644 -0.00055603079 0.054106101 -0.016749053 -0.039025141 -212.20644 0 1185500 -212.20644 -212.20644 0.01833779 0.045999509 0.02820834 -0.019194477 -212.20644 0 1185600 -212.20644 -212.20644 -0.0070083752 0.004356519 -0.0013516089 -0.024030036 -212.20644 0 1185700 -212.20644 -212.20644 0.00027474779 0.0019168757 0.0032817726 -0.0043744049 -212.20644 0 1185758 -212.20644 -212.20644 6.4934093e-05 -0.00057186634 -0.0016837177 0.0024503863 -212.20644 0 Loop time of 35.6418 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.203484266 -212.20643778 -212.20643778 Force two-norm initial, final = 0.619085 9.57125e-06 Force max component initial, final = 0.570401 7.68314e-06 Final line search alpha, max atom move = 1 7.68314e-06 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.94 | 30.94 | 30.94 | 0.0 | 86.81 Neigh | 2.5696 | 2.5696 | 2.5696 | 0.0 | 7.21 Comm | 0.59986 | 0.59986 | 0.59986 | 0.0 | 1.68 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.01 Other | | 1.529 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 274 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 : 1185758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185758 -212.28015 -212.28015 -31.321396 45.031872 36.158637 -175.1547 -212.28015 0 1185800 -212.28271 -212.28271 -1.1140844 0.018269036 -1.2265054 -2.1340168 -212.28271 0 1185900 -212.28288 -212.28288 -0.24388614 -0.11755988 -0.36717556 -0.24692297 -212.28288 0 1186000 -212.28288 -212.28288 0.57973013 0.7958718 0.81044714 0.13287144 -212.28288 0 1186100 -212.28288 -212.28288 -0.088785869 -0.079941677 -0.14626049 -0.040155445 -212.28288 0 1186200 -212.28288 -212.28288 0.00021045684 0.001220741 -0.0018662122 0.0012768417 -212.28288 0 1186300 -212.28288 -212.28288 7.2280283e-05 3.6518323e-05 5.9324527e-05 0.000120998 -212.28288 0 1186400 -212.28288 -212.28288 5.2591288e-06 -2.0931317e-06 1.0274851e-05 7.5956675e-06 -212.28288 0 1186454 -212.28288 -212.28288 -3.669456e-07 -2.011455e-07 -4.7299168e-07 -4.2669961e-07 -212.28288 0 Loop time of 21.8242 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 = -212.280145958 -212.282879945 -212.282879945 Force two-norm initial, final = 0.58975 2.66581e-09 Force max component initial, final = 0.548922 1.48191e-09 Final line search alpha, max atom move = 1 1.48191e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 91.03 Neigh | 0.60743 | 0.60743 | 0.60743 | 0.0 | 2.78 Comm | 0.3624 | 0.3624 | 0.3624 | 0.0 | 1.66 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.038193 | 0.038193 | 0.038193 | 0.0 | 0.18 Other | | 0.9496 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1186454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186454 -212.34899 -212.34899 -28.556416 27.493966 43.445152 -156.60837 -212.34899 0 1186500 -212.35106 -212.35106 1.5857423 2.9766729 0.1784069 1.602147 -212.35106 0 1186600 -212.35118 -212.35118 0.19775508 3.2617011 -2.8068459 0.13841005 -212.35118 0 1186700 -212.35119 -212.35119 0.39983283 -0.0021556599 0.61521961 0.58643454 -212.35119 0 1186800 -212.35119 -212.35119 -0.032948683 -0.55197803 0.0048100612 0.44832192 -212.35119 0 1186900 -212.35119 -212.35119 -0.1148288 -0.17597447 0.24795678 -0.4164687 -212.35119 0 1187000 -212.35119 -212.35119 -0.014207896 0.0050956683 -0.011568348 -0.036151009 -212.35119 0 1187100 -212.35119 -212.35119 -0.00013948663 -5.8297405e-05 -0.00011510909 -0.00024505339 -212.35119 0 1187160 -212.35119 -212.35119 -3.0241942e-08 -5.2036491e-07 5.1038497e-07 -8.0745882e-08 -212.35119 0 Loop time of 22.2894 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 = -212.348987677 -212.351189131 -212.351189131 Force two-norm initial, final = 0.52697 8.27766e-08 Force max component initial, final = 0.490685 1.94328e-08 Final line search alpha, max atom move = 0.5 9.71642e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.376 | 20.376 | 20.376 | 0.0 | 91.42 Neigh | 0.60408 | 0.60408 | 0.60408 | 0.0 | 2.71 Comm | 0.27838 | 0.27838 | 0.27838 | 0.0 | 1.25 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.01 Other | | 1.029 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 97 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 : 1187160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187160 -212.40582 -212.40582 -23.796987 6.8782904 51.698534 -129.96778 -212.40582 0 1187200 -212.40713 -212.40713 3.8642972 8.0926515 2.5690412 0.93119893 -212.40713 0 1187300 -212.40729 -212.40729 1.658068 -0.29017477 0.11967486 5.1447038 -212.40729 0 1187400 -212.40733 -212.40733 -1.0850803 -1.9097809 -0.62181268 -0.72364744 -212.40733 0 1187500 -212.40733 -212.40733 -0.29184486 -0.37689174 -0.022870013 -0.47577283 -212.40733 0 1187600 -212.40733 -212.40733 0.0066643073 0.040965889 -0.057932499 0.036959532 -212.40733 0 1187700 -212.40733 -212.40733 -0.00076336975 0.0051010589 0.010291824 -0.017682992 -212.40733 0 1187800 -212.40733 -212.40733 0.063750469 0.021500372 0.026326475 0.14342456 -212.40733 0 1187900 -212.40733 -212.40733 0.0032786091 0.0033141637 0.001669128 0.0048525357 -212.40733 0 1188000 -212.40733 -212.40733 -0.0011039051 -0.00014662726 -0.002403014 -0.0007620739 -212.40733 0 1188100 -212.40733 -212.40733 -4.270238e-06 -4.5069869e-06 -4.5034191e-06 -3.8003079e-06 -212.40733 0 1188200 -212.40733 -212.40733 1.9933465e-08 5.3303139e-08 1.747045e-08 -1.0973194e-08 -212.40733 0 1188300 -212.40733 -212.40733 6.1171729e-09 -3.9846682e-09 5.65887e-09 1.6677317e-08 -212.40733 0 1188373 -212.40733 -212.40733 -4.8354728e-09 -7.7636692e-09 -7.9594083e-09 1.2166591e-09 -212.40733 0 Loop time of 38.8056 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40581573 -212.407332397 -212.407332397 Force two-norm initial, final = 0.447112 3.72491e-11 Force max component initial, final = 0.407133 2.49254e-11 Final line search alpha, max atom move = 1 2.49254e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.079 | 35.079 | 35.079 | 0.0 | 90.40 Neigh | 1.9007 | 1.9007 | 1.9007 | 0.0 | 4.90 Comm | 0.41114 | 0.41114 | 0.41114 | 0.0 | 1.06 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.023119 | 0.023119 | 0.023119 | 0.0 | 0.06 Other | | 1.391 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 230 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188373 -212.44738 -212.44738 -13.53236 -13.823214 59.968306 -86.742171 -212.44738 0 1188400 -212.44807 -212.44807 7.2542117 1.5510126 10.60874 9.602882 -212.44807 0 1188500 -212.44819 -212.44819 0.38820776 1.0379946 1.3771338 -1.2505051 -212.44819 0 1188600 -212.44819 -212.44819 0.0018963722 -0.035932787 0.075140894 -0.03351899 -212.44819 0 1188700 -212.44819 -212.44819 -0.0019614596 0.028833079 0.081155103 -0.11587256 -212.44819 0 1188800 -212.44819 -212.44819 0.0037040226 -0.024002161 0.02688076 0.0082334692 -212.44819 0 1188900 -212.44819 -212.44819 0.011196594 0.014093024 0.010279515 0.0092172442 -212.44819 0 1189000 -212.44819 -212.44819 0.00056872099 0.0054427357 -0.00014690527 -0.0035896675 -212.44819 0 1189091 -212.44819 -212.44819 -1.0569592e-08 1.1278093e-06 4.0348471e-06 -5.1943652e-06 -212.44819 0 Loop time of 22.2141 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.447380951 -212.448188611 -212.448188611 Force two-norm initial, final = 0.338998 2.64003e-07 Force max component initial, final = 0.271683 4.96829e-08 Final line search alpha, max atom move = 1 4.96829e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.228 | 20.228 | 20.228 | 0.0 | 91.06 Neigh | 0.58858 | 0.58858 | 0.58858 | 0.0 | 2.65 Comm | 0.27437 | 0.27437 | 0.27437 | 0.0 | 1.24 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.09 Modify | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.08 Other | | 1.084 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1189091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189091 -212.47191 -212.47191 -8.8743902 -38.856867 61.884145 -49.650448 -212.47191 0 1189100 -212.47212 -212.47212 8.758535 -5.767122 24.808525 7.234202 -212.47212 0 1189200 -212.4722 -212.4722 -2.1481544 -3.0138171 -1.7143496 -1.7162966 -212.4722 0 1189300 -212.47221 -212.47221 0.5568231 0.72395545 1.0072292 -0.060715404 -212.47221 0 1189400 -212.47221 -212.47221 0.28331387 0.19295403 -0.31665477 0.97364234 -212.47221 0 1189500 -212.47221 -212.47221 0.15782933 0.12889867 0.16680377 0.17778554 -212.47221 0 1189600 -212.47221 -212.47221 -0.028767691 0.0018411214 -0.058071374 -0.030072819 -212.47221 0 1189700 -212.47221 -212.47221 0.00091567793 0.0021483021 -0.00018017197 0.00077890365 -212.47221 0 1189721 -212.47221 -212.47221 0.00084386157 0.00072376214 0.00077100193 0.0010368206 -212.47221 0 Loop time of 20.0787 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.471909468 -212.472212137 -212.472212137 Force two-norm initial, final = 0.279219 4.80223e-06 Force max component initial, final = 0.193806 3.24737e-06 Final line search alpha, max atom move = 1 3.24737e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.029 | 18.029 | 18.029 | 0.0 | 89.79 Neigh | 0.87506 | 0.87506 | 0.87506 | 0.0 | 4.36 Comm | 0.33948 | 0.33948 | 0.33948 | 0.0 | 1.69 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.017661 | 0.017661 | 0.017661 | 0.0 | 0.09 Other | | 0.8168 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1189721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189721 -212.47955 -212.47955 -1.8942645 -60.162989 68.777856 -14.29766 -212.47955 0 1189800 -212.47964 -212.47964 0.65306567 1.1859583 0.99184175 -0.21860301 -212.47964 0 1189900 -212.47964 -212.47964 0.26915086 0.13398508 -0.018570395 0.69203789 -212.47964 0 1190000 -212.47964 -212.47964 0.13746753 -0.0082716921 -0.12991582 0.55059009 -212.47964 0 1190100 -212.47964 -212.47964 0.0051079244 0.0022423422 0.027715579 -0.014634148 -212.47964 0 1190200 -212.47964 -212.47964 -0.037153703 -0.019911882 -0.084355124 -0.0071941016 -212.47964 0 1190300 -212.47964 -212.47964 0.10238394 0.15692517 0.068264667 0.081961972 -212.47964 0 1190400 -212.47964 -212.47964 0.0147971 0.017906536 -0.0047047792 0.031189543 -212.47964 0 1190500 -212.47964 -212.47964 -0.00027119849 -0.0056517965 -0.032909909 0.03774811 -212.47964 0 1190600 -212.47964 -212.47964 0.00059859414 0.0049639648 -0.0019335631 -0.0012346192 -212.47964 0 1190700 -212.47964 -212.47964 6.6077142e-05 -0.0003036307 0.00042532229 7.6539839e-05 -212.47964 0 1190800 -212.47964 -212.47964 1.9226726e-06 -4.9983906e-05 5.3351049e-05 2.400875e-06 -212.47964 0 1190900 -212.47964 -212.47964 -3.4924562e-08 -2.3363507e-08 -1.8719429e-08 -6.2690751e-08 -212.47964 0 1190981 -212.47964 -212.47964 -3.9926698e-09 -2.7075528e-09 -3.3058468e-09 -5.96461e-09 -212.47964 0 Loop time of 38.136 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 = -212.47954932 -212.479641844 -212.479641844 Force two-norm initial, final = 0.289952 2.77466e-11 Force max component initial, final = 0.215383 1.86792e-11 Final line search alpha, max atom move = 1 1.86792e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.986 | 35.986 | 35.986 | 0.0 | 94.36 Neigh | 0.017488 | 0.017488 | 0.017488 | 0.0 | 0.05 Comm | 0.60056 | 0.60056 | 0.60056 | 0.0 | 1.57 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.023072 | 0.023072 | 0.023072 | 0.0 | 0.06 Other | | 1.508 | | | 3.95 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: 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 : 1190981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190981 -212.47247 -212.47247 1.489386 -78.928568 69.850128 13.546598 -212.47247 0 1191000 -212.47258 -212.47258 -1.5460238 -1.867287 -3.5410966 0.77031213 -212.47258 0 1191100 -212.47258 -212.47258 0.051963961 -0.089852704 0.18042433 0.065320254 -212.47258 0 1191200 -212.47258 -212.47258 0.030764133 0.13977827 -0.014064259 -0.033421611 -212.47258 0 1191300 -212.47258 -212.47258 -0.05321753 0.031107442 -0.15884522 -0.031914815 -212.47258 0 1191400 -212.47258 -212.47258 -0.029033562 -0.026316939 -0.035106792 -0.025676956 -212.47258 0 1191500 -212.47258 -212.47258 -2.6173241e-05 -5.4044578e-05 2.1827917e-06 -2.6657935e-05 -212.47258 0 1191600 -212.47258 -212.47258 -3.8199767e-06 -3.8756781e-06 -3.9784322e-06 -3.6058197e-06 -212.47258 0 1191693 -212.47258 -212.47258 -2.202273e-09 -4.0742649e-09 -1.312728e-09 -1.2198262e-09 -212.47258 0 Loop time of 21.5597 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 = -212.472473232 -212.472583245 -212.472583245 Force two-norm initial, final = 0.333008 2.92063e-11 Force max component initial, final = 0.247168 1.27635e-11 Final line search alpha, max atom move = 1 1.27635e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.224 | 20.224 | 20.224 | 0.0 | 93.81 Neigh | 0.059066 | 0.059066 | 0.059066 | 0.0 | 0.27 Comm | 0.23403 | 0.23403 | 0.23403 | 0.0 | 1.09 Output | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.10 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 1.02 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 1191693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191693 -212.45405 -212.45405 6.3190068 -92.315251 70.693749 40.578522 -212.45405 0 1191700 -212.45424 -212.45424 -2.1290747 0.13380359 -4.9359113 -1.5851165 -212.45424 0 1191800 -212.4543 -212.4543 -0.17047912 -0.06768178 -0.3370611 -0.10669447 -212.4543 0 1191900 -212.4543 -212.4543 -0.021733458 -0.010690724 0.015345843 -0.069855493 -212.4543 0 1192000 -212.4543 -212.4543 -0.091484897 -0.107807 -0.054359896 -0.11228779 -212.4543 0 1192100 -212.4543 -212.4543 0.00041839014 0.00061673065 0.001100369 -0.00046192927 -212.4543 0 1192200 -212.4543 -212.4543 0.00018614759 0.00035105176 0.00021140194 -4.0109205e-06 -212.4543 0 1192300 -212.4543 -212.4543 6.5002547e-06 1.9336031e-05 -1.600927e-05 1.6174004e-05 -212.4543 0 1192380 -212.4543 -212.4543 6.8975762e-07 8.1698359e-07 9.6075183e-07 2.9153744e-07 -212.4543 0 Loop time of 21.1477 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 = -212.454045226 -212.454297991 -212.454297991 Force two-norm initial, final = 0.386751 4.06294e-09 Force max component initial, final = 0.289094 3.00783e-09 Final line search alpha, max atom move = 1 3.00783e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.311 | 19.311 | 19.311 | 0.0 | 91.32 Neigh | 0.44904 | 0.44904 | 0.44904 | 0.0 | 2.12 Comm | 0.30057 | 0.30057 | 0.30057 | 0.0 | 1.42 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 1.085 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192380 -212.42848 -212.42848 9.3588893 -95.646469 68.525272 55.197865 -212.42848 0 1192400 -212.42883 -212.42883 10.972883 9.1298657 0.33519129 23.453593 -212.42883 0 1192500 -212.42887 -212.42887 -0.65493249 -1.2123338 -0.73331196 -0.019151687 -212.42887 0 1192600 -212.42887 -212.42887 -0.035357564 0.040662518 -0.087246965 -0.059488244 -212.42887 0 1192700 -212.42887 -212.42887 -0.046542422 -0.030318937 -0.03909058 -0.070217749 -212.42887 0 1192800 -212.42887 -212.42887 0.0067646049 0.012646728 0.0032284884 0.0044185986 -212.42887 0 1192900 -212.42887 -212.42887 6.1154089e-05 -0.00034590186 -4.7569254e-05 0.00057693338 -212.42887 0 1193000 -212.42887 -212.42887 -2.4457688e-06 -2.918196e-06 2.6267666e-06 -7.045877e-06 -212.42887 0 1193100 -212.42887 -212.42887 3.6273464e-07 -5.8544036e-07 1.1393996e-06 5.342447e-07 -212.42887 0 1193200 -212.42887 -212.42887 -2.7370803e-09 -4.5980979e-09 -5.2214564e-09 1.6083134e-09 -212.42887 0 1193295 -212.42887 -212.42887 -1.2394913e-08 -9.4414312e-09 -1.4025074e-08 -1.3718233e-08 -212.42887 0 Loop time of 28.1926 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.428475999 -212.428873834 -212.428873834 Force two-norm initial, final = 0.409005 6.90915e-11 Force max component initial, final = 0.299537 4.39121e-11 Final line search alpha, max atom move = 1 4.39121e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.311 | 26.311 | 26.311 | 0.0 | 93.33 Neigh | 0.4512 | 0.4512 | 0.4512 | 0.0 | 1.60 Comm | 0.55961 | 0.55961 | 0.55961 | 0.0 | 1.98 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.01 Other | | 0.8682 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1193295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193295 -212.39986 -212.39986 11.084412 -89.214564 60.329546 62.138255 -212.39986 0 1193300 -212.40018 -212.40018 3.3912651 -4.7192363 14.037924 0.85510706 -212.40018 0 1193400 -212.4003 -212.4003 0.87479882 1.397376 0.070042222 1.1569782 -212.4003 0 1193500 -212.40031 -212.40031 -0.0094547047 0.33425385 -0.4703765 0.10775855 -212.40031 0 1193600 -212.40031 -212.40031 -0.13185008 0.22670405 -0.54115449 -0.081099813 -212.40031 0 1193700 -212.40031 -212.40031 -0.12586037 -0.16125975 -0.086314248 -0.13000712 -212.40031 0 1193800 -212.40031 -212.40031 -0.0029916378 -0.0025930432 -0.0044278608 -0.0019540095 -212.40031 0 1193900 -212.40031 -212.40031 -0.00015731043 -0.00035629554 0.00050805294 -0.00062368867 -212.40031 0 1194000 -212.40031 -212.40031 -1.2486841e-08 -3.0095745e-08 1.7097903e-09 -9.0745674e-09 -212.40031 0 1194100 -212.40031 -212.40031 6.1265632e-07 8.3722948e-07 8.770342e-07 1.2370529e-07 -212.40031 0 1194200 -212.40031 -212.40031 -7.4796283e-07 -1.538031e-06 -3.9888504e-07 -3.069724e-07 -212.40031 0 1194300 -212.40031 -212.40031 -4.3705338e-09 -8.0409387e-09 1.0660514e-08 -1.5731177e-08 -212.40031 0 1194373 -212.40031 -212.40031 -3.0076509e-08 -1.1031728e-08 -4.8768982e-08 -3.0428816e-08 -212.40031 0 Loop time of 33.139 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39985851 -212.4003118 -212.4003118 Force two-norm initial, final = 0.392064 1.83437e-10 Force max component initial, final = 0.279413 1.52711e-10 Final line search alpha, max atom move = 1 1.52711e-10 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.703 | 30.703 | 30.703 | 0.0 | 92.65 Neigh | 0.50846 | 0.50846 | 0.50846 | 0.0 | 1.53 Comm | 0.4792 | 0.4792 | 0.4792 | 0.0 | 1.45 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 0.01 Other | | 1.446 | | | 4.36 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: 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 = 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 : 1194373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194373 -212.37175 -212.37175 10.14849 -83.034375 49.146262 64.333583 -212.37175 0 1194400 -212.37213 -212.37213 -0.8942589 -1.4278506 -0.43770189 -0.8172242 -212.37213 0 1194500 -212.37217 -212.37217 -0.65089864 0.27787668 -1.3480531 -0.88251953 -212.37217 0 1194600 -212.37217 -212.37217 -0.056518521 0.47360355 -0.32905503 -0.31410408 -212.37217 0 1194700 -212.37217 -212.37217 -0.4586133 -0.91891521 -0.069394544 -0.38753013 -212.37217 0 1194800 -212.37218 -212.37218 -0.060173114 -0.29462989 0.12101981 -0.0069092533 -212.37218 0 1194900 -212.37218 -212.37218 0.0027315495 0.0024455565 0.0033738522 0.0023752398 -212.37218 0 1195000 -212.37218 -212.37218 -0.0024934887 0.009227579 -0.00076273566 -0.015945309 -212.37218 0 1195100 -212.37218 -212.37218 4.200451e-06 0.00063765459 -0.00069532315 7.026991e-05 -212.37218 0 1195200 -212.37218 -212.37218 -4.721967e-07 -7.1598001e-08 -5.4626618e-08 -1.2903655e-06 -212.37218 0 1195300 -212.37218 -212.37218 -7.5948732e-08 -5.7260327e-08 -9.4490508e-08 -7.609536e-08 -212.37218 0 1195400 -212.37218 -212.37218 -3.5193368e-10 -1.3073506e-08 1.0073204e-08 1.9445007e-09 -212.37218 0 1195484 -212.37218 -212.37218 -8.928361e-11 9.4475027e-10 -2.1090443e-10 -1.0016967e-09 -212.37218 0 Loop time of 33.895 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.371747232 -212.372175913 -212.372175913 Force two-norm initial, final = 0.365979 4.73476e-12 Force max component initial, final = 0.260075 3.13709e-12 Final line search alpha, max atom move = 1 3.13709e-12 Iterations, force evaluations = 1111 2221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.491 | 31.491 | 31.491 | 0.0 | 92.91 Neigh | 0.37326 | 0.37326 | 0.37326 | 0.0 | 1.10 Comm | 0.50353 | 0.50353 | 0.50353 | 0.0 | 1.49 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022799 | 0.022799 | 0.022799 | 0.0 | 0.07 Other | | 1.504 | | | 4.44 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: 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 = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195484 -212.34712 -212.34712 10.658593 -64.776679 39.884923 56.867536 -212.34712 0 1195500 -212.34739 -212.34739 0.42406979 -0.34493975 -0.08359079 1.7007399 -212.34739 0 1195600 -212.34746 -212.34746 -0.10613701 -0.47562298 -0.17585707 0.33306903 -212.34746 0 1195700 -212.34746 -212.34746 -0.22443796 -0.46115004 0.41177394 -0.62393776 -212.34746 0 1195800 -212.34746 -212.34746 -0.12848438 -0.19313247 -0.32641666 0.13409601 -212.34746 0 1195900 -212.34746 -212.34746 -0.001781253 -0.032774821 0.019460725 0.0079703366 -212.34746 0 1196000 -212.34746 -212.34746 -0.004123845 -0.0043528963 -0.0052354696 -0.0027831691 -212.34746 0 1196100 -212.34746 -212.34746 -3.0270667e-05 -3.0806971e-05 -5.6104823e-05 -3.9002065e-06 -212.34746 0 1196200 -212.34746 -212.34746 -1.2931859e-08 -3.5011747e-08 1.7937105e-08 -2.1720935e-08 -212.34746 0 1196300 -212.34746 -212.34746 -4.6707211e-10 -4.7378127e-10 -2.0182992e-09 1.0908642e-09 -212.34746 0 1196304 -212.34746 -212.34746 -1.1211998e-09 -1.4684481e-09 -1.4533317e-09 -4.4181973e-10 -212.34746 0 Loop time of 25.1876 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 = -212.347122316 -212.347456936 -212.347456936 Force two-norm initial, final = 0.300107 1.04007e-11 Force max component initial, final = 0.202903 4.60121e-12 Final line search alpha, max atom move = 1 4.60121e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.327 | 23.327 | 23.327 | 0.0 | 92.61 Neigh | 0.44554 | 0.44554 | 0.44554 | 0.0 | 1.77 Comm | 0.37563 | 0.37563 | 0.37563 | 0.0 | 1.49 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 0.01 Other | | 1.038 | | | 4.12 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: 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 = 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 : 1196304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196304 -212.32824 -212.32824 6.6733657 -49.156027 28.281974 40.89415 -212.32824 0 1196400 -212.32842 -212.32842 0.034228613 -0.16339538 0.30113465 -0.035053432 -212.32842 0 1196500 -212.32842 -212.32842 -0.067096634 0.0056052437 -0.24387481 0.036979663 -212.32842 0 1196600 -212.32842 -212.32842 0.0041410001 -0.020990275 0.037934221 -0.0045209464 -212.32842 0 1196689 -212.32842 -212.32842 5.5956327e-05 0.00070581923 -0.00039985285 -0.0001380974 -212.32842 0 Loop time of 12.0982 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.328242083 -212.328424442 -212.328424442 Force two-norm initial, final = 0.221103 3.3031e-06 Force max component initial, final = 0.153986 2.21155e-06 Final line search alpha, max atom move = 1 2.21155e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 89.50 Neigh | 0.52422 | 0.52422 | 0.52422 | 0.0 | 4.33 Comm | 0.38803 | 0.38803 | 0.38803 | 0.0 | 3.21 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.01 Other | | 0.3562 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1196689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196689 -212.31668 -212.31668 7.3725911 -24.66106 16.083484 30.69535 -212.31668 0 1196700 -212.31674 -212.31674 -0.43899646 -0.25055655 -1.3985811 0.33214823 -212.31674 0 1196800 -212.31676 -212.31676 -0.39857977 -0.48072746 -0.28663677 -0.42837507 -212.31676 0 1196900 -212.31676 -212.31676 0.16276758 0.15356158 0.17411577 0.16062539 -212.31676 0 1197000 -212.31676 -212.31676 0.0045784038 0.018780406 0.00019251929 -0.0052377139 -212.31676 0 1197100 -212.31676 -212.31676 -2.4183027e-05 -4.2200227e-05 -1.7686851e-05 -1.2662003e-05 -212.31676 0 1197135 -212.31676 -212.31676 -1.7149195e-07 -6.0157879e-06 3.2636999e-06 2.2376121e-06 -212.31676 0 Loop time of 13.767 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.316680539 -212.31675963 -212.31675963 Force two-norm initial, final = 0.134623 3.3015e-08 Force max component initial, final = 0.0961605 1.88485e-08 Final line search alpha, max atom move = 0.5 9.42426e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.632 | 12.632 | 12.632 | 0.0 | 91.76 Neigh | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.80 Comm | 0.37411 | 0.37411 | 0.37411 | 0.0 | 2.72 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.6494 | | | 4.72 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: 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 = 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 : 1197135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197135 -212.31345 -212.31345 2.5229576 -5.9057823 4.6807607 8.7938945 -212.31345 0 1197200 -212.31346 -212.31346 0.096772881 -0.15791523 0.47707953 -0.028845652 -212.31346 0 1197300 -212.31346 -212.31346 0.0027472963 -0.041317668 0.15488579 -0.10532624 -212.31346 0 1197400 -212.31346 -212.31346 -0.0081361773 0.0059815219 -0.055096125 0.024706071 -212.31346 0 1197500 -212.31346 -212.31346 -0.0007792051 0.0082774096 -0.0095467058 -0.0010683191 -212.31346 0 1197600 -212.31346 -212.31346 1.3339589e-05 4.826383e-05 -4.7094455e-05 3.8849392e-05 -212.31346 0 1197625 -212.31346 -212.31346 -5.5693262e-05 -4.0834005e-05 -4.7644028e-05 -7.8601754e-05 -212.31346 0 Loop time of 14.9534 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.313445923 -212.313455491 -212.313455491 Force two-norm initial, final = 0.0369214 6.38499e-07 Force max component initial, final = 0.0275503 2.46249e-07 Final line search alpha, max atom move = 1 2.46249e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.224 | 14.224 | 14.224 | 0.0 | 95.12 Neigh | 0.046415 | 0.046415 | 0.046415 | 0.0 | 0.31 Comm | 0.19268 | 0.19268 | 0.19268 | 0.0 | 1.29 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.14 Other | | 0.4682 | | | 3.13 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: 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 : 1197625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197625 -212.31869 -212.31869 -4.2929843 9.3118336 -8.6897432 -13.501043 -212.31869 0 1197700 -212.31871 -212.31871 -0.34608359 -0.91577335 0.097654773 -0.2201322 -212.31871 0 1197800 -212.31871 -212.31871 -0.079273279 -0.057691213 -0.092841373 -0.087287251 -212.31871 0 1197900 -212.31871 -212.31871 -0.045969505 0.037114493 -0.042351234 -0.13267177 -212.31871 0 1198000 -212.31871 -212.31871 -0.0096217333 0.085760574 -0.10833391 -0.0062918654 -212.31871 0 1198100 -212.31871 -212.31871 -5.5486335e-05 -5.263551e-05 -4.8331492e-05 -6.5492003e-05 -212.31871 0 1198200 -212.31871 -212.31871 -1.806412e-05 -1.863929e-05 -1.2319621e-05 -2.3233449e-05 -212.31871 0 1198300 -212.31871 -212.31871 -5.626093e-07 -5.7746059e-07 -4.9814296e-07 -6.1222435e-07 -212.31871 0 1198400 -212.31871 -212.31871 4.2500279e-10 -2.4907339e-09 1.4504465e-08 -1.0738722e-08 -212.31871 0 1198406 -212.31871 -212.31871 -2.1061166e-09 -6.0846981e-10 -2.3895941e-09 -3.3202857e-09 -212.31871 0 Loop time of 23.8767 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.318692116 -212.318708516 -212.318708516 Force two-norm initial, final = 0.0588258 1.71507e-11 Force max component initial, final = 0.0422979 1.04023e-11 Final line search alpha, max atom move = 1 1.04023e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.305 | 22.305 | 22.305 | 0.0 | 93.42 Neigh | 0.055052 | 0.055052 | 0.055052 | 0.0 | 0.23 Comm | 0.28468 | 0.28468 | 0.28468 | 0.0 | 1.19 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.01 Other | | 1.229 | | | 5.15 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: 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 : 1198406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198406 -212.33209 -212.33209 -9.0190903 28.353039 -20.212982 -35.197327 -212.33209 0 1198500 -212.33219 -212.33219 0.071868528 0.17238118 1.7960959 -1.7528715 -212.33219 0 1198600 -212.33219 -212.33219 -0.095384998 -0.43792492 0.40477658 -0.25300666 -212.33219 0 1198700 -212.33219 -212.33219 -0.015440217 -0.041879 0.0065253872 -0.010967037 -212.33219 0 1198800 -212.33219 -212.33219 -0.0001056118 -0.00035961919 -0.00096258091 0.0010053647 -212.33219 0 1198888 -212.33219 -212.33219 -4.0862497e-06 -2.2130335e-05 3.0566716e-06 6.8149143e-06 -212.33219 0 Loop time of 14.9144 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.332094136 -212.332194726 -212.332194726 Force two-norm initial, final = 0.156563 1.31505e-07 Force max component initial, final = 0.110268 6.93194e-08 Final line search alpha, max atom move = 1 6.93194e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 93.12 Neigh | 0.18848 | 0.18848 | 0.18848 | 0.0 | 1.26 Comm | 0.21505 | 0.21505 | 0.21505 | 0.0 | 1.44 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.017288 | 0.017288 | 0.017288 | 0.0 | 0.12 Other | | 0.6049 | | | 4.06 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: 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 = 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 : 1198888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198888 -212.35259 -212.35259 -8.1383788 49.730277 -30.836363 -43.309051 -212.35259 0 1198900 -212.35275 -212.35275 -1.4687446 -2.4113518 -0.67734388 -1.317538 -212.35275 0 1199000 -212.35279 -212.35279 0.45825493 -1.0866785 0.63481238 1.8266309 -212.35279 0 1199100 -212.35279 -212.35279 0.16349535 0.14230168 -0.29423488 0.64241925 -212.35279 0 1199200 -212.35279 -212.35279 -0.1711098 0.21644416 -0.18291238 -0.54686118 -212.35279 0 1199300 -212.35279 -212.35279 -0.0046579248 -0.011229532 0.01009581 -0.012840052 -212.35279 0 1199400 -212.35279 -212.35279 0.021923432 0.03713265 0.028192311 0.0004453349 -212.35279 0 1199500 -212.35279 -212.35279 -0.028042624 -0.0084942493 -0.017637603 -0.05799602 -212.35279 0 1199600 -212.35279 -212.35279 0.00093132651 -0.0034727882 -0.0050227512 0.011289519 -212.35279 0 1199700 -212.35279 -212.35279 0.00101032 0.0015339158 0.0011343674 0.00036267683 -212.35279 0 1199800 -212.35279 -212.35279 0.00057135176 0.0004648862 0.00063232603 0.00061684304 -212.35279 0 1199900 -212.35279 -212.35279 0.00012914781 0.00018392881 6.6547631e-05 0.00013696698 -212.35279 0 1199955 -212.35279 -212.35279 1.2305146e-07 9.226063e-07 -6.9550055e-07 1.4204862e-07 -212.35279 0 Loop time of 32.537 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 = -212.352589501 -212.352794137 -212.352794137 Force two-norm initial, final = 0.230235 5.27365e-09 Force max component initial, final = 0.155789 2.8895e-09 Final line search alpha, max atom move = 1 2.8895e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.558 | 30.558 | 30.558 | 0.0 | 93.92 Neigh | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.39 Comm | 0.39734 | 0.39734 | 0.39734 | 0.0 | 1.22 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.039171 | 0.039171 | 0.039171 | 0.0 | 0.12 Other | | 1.415 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1199955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199955 -212.37839 -212.37839 -13.052916 65.634454 -42.221862 -62.571339 -212.37839 0 1200000 -212.37873 -212.37873 -0.21814117 0.047460445 -0.073828763 -0.6280552 -212.37873 0 1200100 -212.37874 -212.37874 -0.15905173 -0.28074489 -0.14975044 -0.046659851 -212.37874 0 1200200 -212.37874 -212.37874 -0.23143118 0.038825615 -0.67624865 -0.0568705 -212.37874 0 1200300 -212.37874 -212.37874 -0.23004193 -0.48298079 0.077995757 -0.28514077 -212.37874 0 1200400 -212.37875 -212.37875 -0.0089284737 -0.12833269 -0.058094069 0.15964134 -212.37875 0 1200500 -212.37875 -212.37875 0.0037267398 0.017703706 -8.23512e-06 -0.0065152517 -212.37875 0 1200600 -212.37875 -212.37875 -0.0029012159 -0.0036102801 -0.0034585675 -0.0016348001 -212.37875 0 1200700 -212.37875 -212.37875 -3.6837489e-05 -3.0485265e-05 -2.3607208e-05 -5.6419993e-05 -212.37875 0 1200800 -212.37875 -212.37875 -7.8961194e-09 2.3222133e-07 -2.1078092e-07 -4.5128766e-08 -212.37875 0 1200900 -212.37875 -212.37875 -6.7332357e-09 -2.1247255e-09 -5.6586182e-09 -1.2416364e-08 -212.37875 0 1201000 -212.37875 -212.37875 5.4365055e-11 5.9785835e-10 3.5859744e-10 -7.9336063e-10 -212.37875 0 1201006 -212.37875 -212.37875 1.6025513e-09 2.9891116e-09 3.5404024e-10 1.464502e-09 -212.37875 0 Loop time of 32.3683 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.37838834 -212.378746023 -212.378746023 Force two-norm initial, final = 0.315876 1.07129e-11 Force max component initial, final = 0.205599 9.3601e-12 Final line search alpha, max atom move = 1 9.3601e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.32 | 30.32 | 30.32 | 0.0 | 93.67 Neigh | 0.37247 | 0.37247 | 0.37247 | 0.0 | 1.15 Comm | 0.35557 | 0.35557 | 0.35557 | 0.0 | 1.10 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0027409 | 0.0027409 | 0.0027409 | 0.0 | 0.01 Other | | 1.317 | | | 4.07 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: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1201006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201006 -212.4072 -212.4072 -12.306827 79.572097 -50.874024 -65.618553 -212.4072 0 1201100 -212.40762 -212.40762 -0.23621969 -0.85061881 0.018842987 0.12311676 -212.40762 0 1201200 -212.40763 -212.40763 -0.21958855 -0.0078465376 -0.32546571 -0.32545339 -212.40763 0 1201300 -212.40764 -212.40764 -0.20807095 -0.17522368 -0.16884921 -0.28013996 -212.40764 0 1201400 -212.40764 -212.40764 -0.03257379 -0.12497101 0.061534621 -0.034284984 -212.40764 0 1201500 -212.40764 -212.40764 -0.023528571 -0.0057578561 -0.02138305 -0.043444808 -212.40764 0 1201600 -212.40764 -212.40764 -0.0021767796 -0.0020369435 -0.0017577314 -0.0027356639 -212.40764 0 1201700 -212.40764 -212.40764 -0.0066440161 -0.013803709 -0.0072903954 0.0011620564 -212.40764 0 1201800 -212.40764 -212.40764 -1.3832132e-05 -3.0014299e-05 -3.0642979e-06 -8.4177998e-06 -212.40764 0 1201900 -212.40764 -212.40764 2.801674e-07 3.4307815e-07 1.5315934e-07 3.4426473e-07 -212.40764 0 1202000 -212.40764 -212.40764 -2.4458701e-09 -1.9648001e-09 -2.7764362e-09 -2.5963741e-09 -212.40764 0 1202100 -212.40764 -212.40764 1.4805049e-09 2.3791298e-09 1.7544575e-09 3.0792738e-10 -212.40764 0 1202175 -212.40764 -212.40764 -1.9974795e-10 -1.6281584e-10 3.7770491e-10 -8.1413293e-10 -212.40764 0 Loop time of 35.7402 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.407196093 -212.407635881 -212.407635881 Force two-norm initial, final = 0.362918 3.08568e-12 Force max component initial, final = 0.249238 2.55032e-12 Final line search alpha, max atom move = 1 2.55032e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.597 | 33.597 | 33.597 | 0.0 | 94.00 Neigh | 0.23631 | 0.23631 | 0.23631 | 0.0 | 0.66 Comm | 0.48624 | 0.48624 | 0.48624 | 0.0 | 1.36 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.019001 | 0.019001 | 0.019001 | 0.0 | 0.05 Other | | 1.401 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1202175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202175 -212.4358 -212.4358 -12.508542 85.32764 -60.214112 -62.639154 -212.4358 0 1202200 -212.4362 -212.4362 1.7189125 1.6453499 4.1904475 -0.67905997 -212.4362 0 1202300 -212.43623 -212.43623 -0.98288838 -1.4510846 -0.029333633 -1.4682469 -212.43623 0 1202400 -212.43624 -212.43624 -0.046712544 -0.0057337507 -0.037545046 -0.096858835 -212.43624 0 1202500 -212.43624 -212.43624 -0.11263437 0.047716017 -0.33661191 -0.049007207 -212.43624 0 1202600 -212.43624 -212.43624 -9.936213e-05 0.00020237777 0.0015597413 -0.0020602054 -212.43624 0 1202700 -212.43624 -212.43624 -0.0066723504 -0.0055976612 -0.002234121 -0.012185269 -212.43624 0 1202800 -212.43624 -212.43624 -0.0014179883 -0.0014395106 -0.0017516285 -0.0010628259 -212.43624 0 1202900 -212.43624 -212.43624 4.4681943e-06 2.3309862e-05 -1.4321162e-05 4.4158829e-06 -212.43624 0 1203000 -212.43624 -212.43624 1.0070607e-09 -1.2412278e-10 3.0052993e-09 1.4000543e-10 -212.43624 0 1203100 -212.43624 -212.43624 1.2428125e-08 1.1236579e-08 1.9454608e-08 6.5931894e-09 -212.43624 0 1203200 -212.43624 -212.43624 5.0264319e-10 9.6708584e-10 -2.5025933e-10 7.9110307e-10 -212.43624 0 1203266 -212.43624 -212.43624 -4.2118165e-09 -1.3444083e-09 -5.967206e-09 -5.3238352e-09 -212.43624 0 Loop time of 33.8356 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 = -212.435797079 -212.436243534 -212.436243534 Force two-norm initial, final = 0.38392 2.55526e-11 Force max component initial, final = 0.267244 1.86926e-11 Final line search alpha, max atom move = 1 1.86926e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.117 | 31.117 | 31.117 | 0.0 | 91.97 Neigh | 0.78896 | 0.78896 | 0.78896 | 0.0 | 2.33 Comm | 0.50929 | 0.50929 | 0.50929 | 0.0 | 1.51 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0024276 | 0.0024276 | 0.0024276 | 0.0 | 0.01 Other | | 1.417 | | | 4.19 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: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203266 -212.46038 -212.46038 -10.285616 90.230974 -65.872894 -55.214928 -212.46038 0 1203300 -212.46072 -212.46072 -0.85853601 -0.89921144 -1.3824143 -0.29398232 -212.46072 0 1203400 -212.46074 -212.46074 -0.2903246 -0.50263036 0.051294188 -0.41963764 -212.46074 0 1203500 -212.46074 -212.46074 0.0030491322 -0.050412228 0.077996132 -0.018436507 -212.46074 0 1203600 -212.46074 -212.46074 -0.0068618297 -0.0053795993 0.0028409987 -0.018046889 -212.46074 0 1203700 -212.46074 -212.46074 2.2465756e-05 0.00021464045 -0.00030322525 0.00015598207 -212.46074 0 1203800 -212.46074 -212.46074 -7.0795205e-08 -1.184374e-07 -4.2282102e-08 -5.1666107e-08 -212.46074 0 1203900 -212.46074 -212.46074 -1.2882726e-09 3.6391041e-09 -2.4175714e-10 -7.2621646e-09 -212.46074 0 1203936 -212.46074 -212.46074 -8.0814831e-10 -6.021975e-10 -4.120917e-10 -1.4101557e-09 -212.46074 0 Loop time of 20.9035 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 = -212.460376276 -212.460744561 -212.460744561 Force two-norm initial, final = 0.392089 1.13671e-11 Force max component initial, final = 0.282579 4.41666e-12 Final line search alpha, max atom move = 1 4.41666e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.105 | 19.105 | 19.105 | 0.0 | 91.39 Neigh | 0.64988 | 0.64988 | 0.64988 | 0.0 | 3.11 Comm | 0.33746 | 0.33746 | 0.33746 | 0.0 | 1.61 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.01 Other | | 0.8097 | | | 3.87 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: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 1203936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203936 -212.47686 -212.47686 -6.3915525 87.807794 -70.033791 -36.948661 -212.47686 0 1204000 -212.47708 -212.47708 0.54608128 0.3221616 0.65002219 0.66606004 -212.47708 0 1204100 -212.47708 -212.47708 0.45361689 0.74511821 0.2020057 0.41372676 -212.47708 0 1204200 -212.47709 -212.47709 -0.0082837467 -0.00038830783 -0.012376116 -0.012086816 -212.47709 0 1204300 -212.47709 -212.47709 0.0092371448 -0.0041421759 0.018210001 0.013643609 -212.47709 0 1204400 -212.47709 -212.47709 -0.00017293237 -4.6535593e-05 -0.00028687579 -0.00018538572 -212.47709 0 1204500 -212.47709 -212.47709 -1.0571066e-06 -1.0693998e-06 -8.7051294e-07 -1.231407e-06 -212.47709 0 1204600 -212.47709 -212.47709 1.0967533e-08 1.3077326e-08 7.9189562e-09 1.1906316e-08 -212.47709 0 1204665 -212.47709 -212.47709 -1.1110889e-10 -1.8642335e-08 4.7590277e-09 1.354998e-08 -212.47709 0 Loop time of 22.2588 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 = -212.476864382 -212.477085104 -212.477085104 Force two-norm initial, final = 0.371153 7.51145e-11 Force max component initial, final = 0.274972 5.83536e-11 Final line search alpha, max atom move = 1 5.83536e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.664 | 20.664 | 20.664 | 0.0 | 92.84 Neigh | 0.22041 | 0.22041 | 0.22041 | 0.0 | 0.99 Comm | 0.35083 | 0.35083 | 0.35083 | 0.0 | 1.58 Output | 0.020652 | 0.020652 | 0.020652 | 0.0 | 0.09 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.01 Other | | 1.001 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204665 -212.48134 -212.48134 -3.2790466 74.224535 -72.275 -11.786675 -212.48134 0 1204700 -212.48143 -212.48143 -2.0217461 -0.93786855 -2.4126533 -2.7147163 -212.48143 0 1204800 -212.48143 -212.48143 -0.32530164 -0.33320301 -1.1013727 0.45867075 -212.48143 0 1204900 -212.48143 -212.48143 -0.0022852583 -0.0025169363 -0.0022410983 -0.0020977402 -212.48143 0 1205000 -212.48143 -212.48143 5.9235619e-05 -0.00082954049 -0.00029113258 0.0012983799 -212.48143 0 1205100 -212.48143 -212.48143 -1.4248987e-06 -1.2352976e-06 -1.4422943e-06 -1.5971041e-06 -212.48143 0 1205177 -212.48143 -212.48143 -6.3617416e-10 5.3023903e-10 8.0232064e-11 -2.5189936e-09 -212.48143 0 Loop time of 15.6353 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 = -212.481338565 -212.481434385 -212.481434385 Force two-norm initial, final = 0.32664 1.56638e-11 Force max component initial, final = 0.232427 7.8881e-12 Final line search alpha, max atom move = 1 7.8881e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.583 | 14.583 | 14.583 | 0.0 | 93.27 Neigh | 0.17596 | 0.17596 | 0.17596 | 0.0 | 1.13 Comm | 0.17832 | 0.17832 | 0.17832 | 0.0 | 1.14 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.01 Other | | 0.6963 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205177 -212.47056 -212.47056 7.0242902 63.223193 -69.74773 27.597407 -212.47056 0 1205200 -212.47068 -212.47068 0.9780851 0.36583012 0.46600356 2.1024216 -212.47068 0 1205300 -212.47069 -212.47069 -0.057095767 -0.18230253 -0.13596903 0.14698426 -212.47069 0 1205400 -212.47069 -212.47069 0.063968292 -0.32170862 0.13557964 0.37803386 -212.47069 0 1205500 -212.47069 -212.47069 0.46888495 0.70854859 0.46777287 0.23033339 -212.47069 0 1205600 -212.47069 -212.47069 0.019423868 0.032287933 0.011800225 0.014183447 -212.47069 0 1205700 -212.47069 -212.47069 0.0017227453 0.0032275374 0.0025752754 -0.00063457681 -212.47069 0 1205800 -212.47069 -212.47069 0.00023571803 0.0011616524 -0.00023024018 -0.00022425813 -212.47069 0 1205871 -212.47069 -212.47069 -0.00013351565 -0.00019352826 6.523274e-06 -0.00021354195 -212.47069 0 Loop time of 21.3663 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.470561147 -212.470691599 -212.470691599 Force two-norm initial, final = 0.307734 9.28838e-07 Force max component initial, final = 0.218404 6.68648e-07 Final line search alpha, max atom move = 1 6.68648e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.882 | 19.882 | 19.882 | 0.0 | 93.05 Neigh | 0.41244 | 0.41244 | 0.41244 | 0.0 | 1.93 Comm | 0.28384 | 0.28384 | 0.28384 | 0.0 | 1.33 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.042262 | 0.042262 | 0.042262 | 0.0 | 0.20 Other | | 0.7459 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205871 -212.44275 -212.44275 10.739868 38.726882 -66.131046 59.623767 -212.44275 0 1205900 -212.4431 -212.4431 -0.097572619 -1.0378457 -0.23813169 0.98325955 -212.4431 0 1206000 -212.44314 -212.44314 -0.33643251 -0.70419918 -0.43271351 0.12761515 -212.44314 0 1206100 -212.44314 -212.44314 -0.20968326 -0.046097188 0.077629856 -0.66058244 -212.44314 0 1206200 -212.44314 -212.44314 -0.35018118 -0.44339405 -0.18574583 -0.42140367 -212.44314 0 1206300 -212.44314 -212.44314 0.026500801 0.019902986 0.032165167 0.027434249 -212.44314 0 1206400 -212.44314 -212.44314 -0.043919412 -0.0014781878 0.01192741 -0.14220746 -212.44314 0 1206500 -212.44314 -212.44314 -0.0086488313 -0.0025773193 -0.017874452 -0.0054947231 -212.44314 0 1206600 -212.44314 -212.44314 0.00018899711 0.0021385187 -0.00040246599 -0.0011690613 -212.44314 0 1206700 -212.44314 -212.44314 8.9709407e-10 2.9916906e-08 -2.1540394e-08 -5.6852298e-09 -212.44314 0 Loop time of 25.5049 on 1 procs for 829 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 = -212.442748062 -212.443143311 -212.443143311 Force two-norm initial, final = 0.307211 7.63043e-10 Force max component initial, final = 0.207087 1.64083e-10 Final line search alpha, max atom move = 0.5 8.20414e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.616 | 23.616 | 23.616 | 0.0 | 92.59 Neigh | 0.35302 | 0.35302 | 0.35302 | 0.0 | 1.38 Comm | 0.26251 | 0.26251 | 0.26251 | 0.0 | 1.03 Output | 0.016646 | 0.016646 | 0.016646 | 0.0 | 0.07 Modify | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 0.01 Other | | 1.255 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206700 -212.39795 -212.39795 20.009653 15.373651 -60.233964 104.88927 -212.39795 0 1206800 -212.39891 -212.39891 -0.17201274 0.21877842 1.2088609 -1.9436776 -212.39891 0 1206900 -212.39893 -212.39893 -0.11707803 -0.14986213 0.14772849 -0.34910043 -212.39893 0 1207000 -212.39893 -212.39893 -0.075720882 -0.30889328 -0.050954639 0.13268527 -212.39893 0 1207100 -212.39893 -212.39893 0.0098684321 -0.31393885 0.13271144 0.21083271 -212.39893 0 1207200 -212.39893 -212.39893 0.0071111578 0.0071444513 0.0092737177 0.0049153044 -212.39893 0 1207300 -212.39893 -212.39893 0.00033809383 0.00029626766 0.00063098319 8.7030634e-05 -212.39893 0 1207400 -212.39893 -212.39893 7.0677768e-06 9.3650726e-06 1.3707596e-05 -1.8693378e-06 -212.39893 0 1207500 -212.39893 -212.39893 -2.7528597e-08 -6.1105987e-08 -1.3662977e-08 -7.8168253e-09 -212.39893 0 1207574 -212.39893 -212.39893 -2.3334967e-09 -2.9024536e-09 -1.8490096e-09 -2.2490269e-09 -212.39893 0 Loop time of 27.2496 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 = -212.397951819 -212.398933115 -212.398933115 Force two-norm initial, final = 0.388383 2.3299e-11 Force max component initial, final = 0.328479 9.09028e-12 Final line search alpha, max atom move = 1 9.09028e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.081 | 25.081 | 25.081 | 0.0 | 92.04 Neigh | 0.63127 | 0.63127 | 0.63127 | 0.0 | 2.32 Comm | 0.43638 | 0.43638 | 0.43638 | 0.0 | 1.60 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.01 Other | | 1.099 | | | 4.03 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: 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 = 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 : 1207574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207574 -212.33825 -212.33825 27.46295 -8.2098582 -52.197791 142.7965 -212.33825 0 1207600 -212.33981 -212.33981 -6.8014499 2.8823807 -15.249818 -8.0369123 -212.33981 0 1207700 -212.33999 -212.33999 -0.64646724 -0.57365158 0.18679651 -1.5525467 -212.33999 0 1207800 -212.33999 -212.33999 -0.075341187 -0.17240734 -0.0038755841 -0.049740642 -212.33999 0 1207900 -212.33999 -212.33999 -0.040822811 -0.055467079 -0.018008923 -0.048992433 -212.33999 0 1208000 -212.33999 -212.33999 0.039022998 0.021745646 0.038422891 0.056900457 -212.33999 0 1208100 -212.33999 -212.33999 0.022008277 -0.11757907 0.047995719 0.13560818 -212.33999 0 1208200 -212.33999 -212.33999 0.0072908183 -0.04058049 0.015362025 0.04709092 -212.33999 0 1208300 -212.33999 -212.33999 -9.2777793e-05 0.0013455895 -0.0015365455 -8.7377332e-05 -212.33999 0 1208400 -212.33999 -212.33999 -5.993738e-05 -6.2828782e-05 -5.3580369e-05 -6.3402988e-05 -212.33999 0 1208425 -212.33999 -212.33999 1.0273526e-06 6.2667489e-07 4.0853013e-07 2.0468528e-06 -212.33999 0 Loop time of 26.4453 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.338246558 -212.339988491 -212.339988491 Force two-norm initial, final = 0.486361 2.79842e-08 Force max component initial, final = 0.447247 7.00543e-09 Final line search alpha, max atom move = 1 7.00543e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.21 | 24.21 | 24.21 | 0.0 | 91.55 Neigh | 0.61125 | 0.61125 | 0.61125 | 0.0 | 2.31 Comm | 0.50041 | 0.50041 | 0.50041 | 0.0 | 1.89 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 1.122 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1208425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208425 -212.26716 -212.26716 30.098007 -30.211311 -44.201153 164.70648 -212.26716 0 1208500 -212.26952 -212.26952 -1.5330703 -1.7037063 -0.45341396 -2.4420907 -212.26952 0 1208600 -212.26957 -212.26957 0.54539754 -0.96306364 0.96547535 1.6337809 -212.26957 0 1208700 -212.26958 -212.26958 0.19972319 -0.15200844 0.037674121 0.71350387 -212.26958 0 1208800 -212.26958 -212.26958 0.0027691497 0.0047315027 -0.070285 0.073860947 -212.26958 0 1208900 -212.26958 -212.26958 -0.049220426 -0.064928144 -0.089703269 0.0069701337 -212.26958 0 1209000 -212.26958 -212.26958 -0.00060478515 -0.00031018307 -0.0014532514 -5.0920951e-05 -212.26958 0 1209100 -212.26958 -212.26958 -4.5695437e-05 -0.00028664577 -0.00011393742 0.00026349687 -212.26958 0 1209200 -212.26958 -212.26958 -8.1938786e-05 -8.0358457e-05 -7.9460743e-05 -8.5997157e-05 -212.26958 0 1209293 -212.26958 -212.26958 -3.2476932e-09 -5.7876081e-09 -4.0491162e-09 9.3644715e-11 -212.26958 0 Loop time of 27.7026 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 = -212.267161806 -212.269578034 -212.269578034 Force two-norm initial, final = 0.554558 3.52708e-11 Force max component initial, final = 0.515962 1.81372e-11 Final line search alpha, max atom move = 1 1.81372e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.003 | 25.003 | 25.003 | 0.0 | 90.26 Neigh | 0.99948 | 0.99948 | 0.99948 | 0.0 | 3.61 Comm | 0.63526 | 0.63526 | 0.63526 | 0.0 | 2.29 Output | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.07 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.01 Other | | 1.042 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 151 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 : 1209293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209293 -212.18901 -212.18901 33.222234 -50.103077 -36.08574 185.85552 -212.18901 0 1209300 -212.19096 -212.19096 14.624999 1.1540424 -35.995665 78.716619 -212.19096 0 1209400 -212.19192 -212.19192 -0.80715113 -1.7643703 -0.86410313 0.20702 -212.19192 0 1209500 -212.19193 -212.19193 0.29958098 -0.21502531 -0.048848031 1.1626163 -212.19193 0 1209600 -212.19193 -212.19193 -0.055784335 -0.051806679 0.012703061 -0.12824939 -212.19193 0 1209700 -212.19193 -212.19193 0.0010943597 0.003291983 -0.0010125238 0.00100362 -212.19193 0 1209800 -212.19193 -212.19193 0.00027233824 0.00044491935 0.00025102403 0.00012107134 -212.19193 0 1209900 -212.19193 -212.19193 2.9180617e-05 -0.00012169086 0.00017177517 3.7457537e-05 -212.19193 0 1210000 -212.19193 -212.19193 -2.3445681e-05 -2.1524047e-05 -2.540974e-05 -2.3403255e-05 -212.19193 0 1210100 -212.19193 -212.19193 -1.6187425e-09 -1.3782271e-09 -3.3836707e-09 -9.4329809e-11 -212.19193 0 1210119 -212.19193 -212.19193 -5.9255654e-10 -4.47484e-11 -9.8330565e-10 -7.4961556e-10 -212.19193 0 Loop time of 25.7483 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.189008972 -212.191928077 -212.191928077 Force two-norm initial, final = 0.626813 4.88288e-12 Force max component initial, final = 0.582342 3.08183e-12 Final line search alpha, max atom move = 1 3.08183e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.389 | 23.389 | 23.389 | 0.0 | 90.84 Neigh | 0.79031 | 0.79031 | 0.79031 | 0.0 | 3.07 Comm | 0.55996 | 0.55996 | 0.55996 | 0.0 | 2.17 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.09 Other | | 0.9862 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1210119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210119 -212.10803 -212.10803 36.125346 -62.005127 -27.779421 198.16059 -212.10803 0 1210200 -212.11113 -212.11113 -0.64255293 -0.8313492 0.098101581 -1.1944112 -212.11113 0 1210300 -212.11119 -212.11119 0.10713309 0.27638356 -0.31369113 0.35870683 -212.11119 0 1210400 -212.1112 -212.1112 0.004928554 -0.073646146 0.18006215 -0.091630343 -212.1112 0 1210500 -212.1112 -212.1112 0.24246896 0.10003799 0.1277083 0.49966058 -212.1112 0 1210600 -212.1112 -212.1112 0.019713624 0.12469907 -0.051252218 -0.014305981 -212.1112 0 1210700 -212.1112 -212.1112 0.012650516 0.060262071 -0.055130172 0.032819649 -212.1112 0 1210800 -212.1112 -212.1112 -0.04320967 -0.11649037 0.056882523 -0.070021168 -212.1112 0 1210900 -212.1112 -212.1112 0.0028203566 0.003341048 0.0022429299 0.0028770919 -212.1112 0 1211000 -212.1112 -212.1112 5.7514831e-05 2.5645649e-05 7.6257564e-05 7.064128e-05 -212.1112 0 1211100 -212.1112 -212.1112 6.2749135e-07 4.5868975e-07 1.8166619e-07 1.2421181e-06 -212.1112 0 1211200 -212.1112 -212.1112 3.0345589e-10 1.1437227e-09 -2.5874912e-11 -2.074801e-10 -212.1112 0 1211300 -212.1112 -212.1112 3.897154e-10 -1.0276644e-09 1.4807397e-09 7.1607092e-10 -212.1112 0 1211333 -212.1112 -212.1112 1.7588949e-09 6.7379035e-10 1.0745283e-09 3.528366e-09 -212.1112 0 Loop time of 37.5921 on 1 procs for 1214 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.108030432 -212.111197704 -212.111197704 Force two-norm initial, final = 0.670064 1.20578e-11 Force max component initial, final = 0.621046 1.10554e-11 Final line search alpha, max atom move = 1 1.10554e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.553 | 34.553 | 34.553 | 0.0 | 91.92 Neigh | 0.78039 | 0.78039 | 0.78039 | 0.0 | 2.08 Comm | 0.41739 | 0.41739 | 0.41739 | 0.0 | 1.11 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.043499 | 0.043499 | 0.043499 | 0.0 | 0.12 Other | | 1.797 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1211333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211333 -212.02812 -212.02812 35.359685 -73.445083 -21.413037 200.93717 -212.02812 0 1211400 -212.03115 -212.03115 -0.28967637 -0.74098979 -0.22839945 0.10036014 -212.03115 0 1211500 -212.03123 -212.03123 0.15342821 0.19347998 0.39896003 -0.13215539 -212.03123 0 1211600 -212.03123 -212.03123 0.14518222 0.048634725 0.052502419 0.33440951 -212.03123 0 1211700 -212.03123 -212.03123 0.20486001 0.07916865 0.38858332 0.14682805 -212.03123 0 1211800 -212.03123 -212.03123 -0.0028004027 0.0099429949 -0.043195285 0.024851082 -212.03123 0 1211900 -212.03123 -212.03123 0.0043397998 0.016087235 0.0191012 -0.022169036 -212.03123 0 1212000 -212.03123 -212.03123 -0.0092773722 -0.019858759 -0.021204503 0.013231145 -212.03123 0 1212056 -212.03123 -212.03123 -0.00011330371 0.0013992284 3.4871549e-05 -0.001774011 -212.03123 0 Loop time of 22.6605 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.028115762 -212.031228471 -212.031228471 Force two-norm initial, final = 0.687047 8.40117e-06 Force max component initial, final = 0.629911 5.56002e-06 Final line search alpha, max atom move = 1 5.56002e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 91.08 Neigh | 0.6219 | 0.6219 | 0.6219 | 0.0 | 2.74 Comm | 0.42118 | 0.42118 | 0.42118 | 0.0 | 1.86 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.01 Other | | 0.9758 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 82 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 : 1212056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212056 -212.04806 -212.04806 -6.6306807 1.5039778 18.279826 -39.675846 -212.04806 0 1212100 -212.04818 -212.04818 1.0590883 0.72203455 1.9024323 0.55279806 -212.04818 0 1212200 -212.04819 -212.04819 -0.75386787 -1.2729645 0.2645491 -1.2531882 -212.04819 0 1212300 -212.04819 -212.04819 -0.22006281 -0.13647286 0.016298116 -0.54001367 -212.04819 0 1212400 -212.04819 -212.04819 0.21433097 0.56305866 0.026454916 0.053479347 -212.04819 0 1212500 -212.04819 -212.04819 -0.0070262267 -0.010627199 -0.010618213 0.00016673178 -212.04819 0 1212600 -212.04819 -212.04819 -0.068616061 -0.098093389 -0.086453993 -0.021300803 -212.04819 0 1212647 -212.04819 -212.04819 0.0024400968 0.0064501672 0.0044798984 -0.0036097752 -212.04819 0 Loop time of 18.3298 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.048057546 -212.048194258 -212.048194258 Force two-norm initial, final = 0.139714 3.60423e-05 Force max component initial, final = 0.124411 2.02246e-05 Final line search alpha, max atom move = 1 2.02246e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.073 | 17.073 | 17.073 | 0.0 | 93.15 Neigh | 0.22581 | 0.22581 | 0.22581 | 0.0 | 1.23 Comm | 0.29314 | 0.29314 | 0.29314 | 0.0 | 1.60 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.7357 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1212647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212647 -211.97131 -211.97131 32.916205 -77.429336 -10.551204 186.72915 -211.97131 0 1212700 -211.97377 -211.97377 3.1760222 2.0889634 6.383969 1.0551343 -211.97377 0 1212800 -211.97394 -211.97394 -1.771266 0.28085832 -0.076184699 -5.5184715 -211.97394 0 1212900 -211.97396 -211.97396 -0.70366782 -1.4437735 -0.94137938 0.27414943 -211.97396 0 1213000 -211.97397 -211.97397 0.90267825 -5.2636038 1.8541381 6.1175004 -211.97397 0 1213100 -211.97398 -211.97398 0.0031842255 -0.039851479 -0.041876138 0.091280293 -211.97398 0 1213200 -211.97398 -211.97398 -0.056046147 0.056978519 -0.085393782 -0.13972318 -211.97398 0 1213300 -211.97398 -211.97398 -0.089334972 0.02605537 -0.074792521 -0.21926776 -211.97398 0 1213400 -211.97398 -211.97398 0.0011431452 0.068344829 -0.025027973 -0.03988742 -211.97398 0 1213500 -211.97398 -211.97398 0.0072601327 0.0012997387 0.014699279 0.0057813797 -211.97398 0 1213600 -211.97398 -211.97398 0.0036426497 0.0070217087 -0.002746872 0.0066531123 -211.97398 0 1213700 -211.97398 -211.97398 0.00084235537 -6.2197429e-05 0.0017489616 0.00084030195 -211.97398 0 1213800 -211.97398 -211.97398 1.6164865e-06 1.3729746e-05 -6.90907e-06 -1.9712167e-06 -211.97398 0 1213860 -211.97398 -211.97398 4.9427974e-09 3.3321501e-08 -6.3869634e-09 -1.2106145e-08 -211.97398 0 Loop time of 38.4495 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.971311131 -211.973975378 -211.973975378 Force two-norm initial, final = 0.646618 2.06556e-10 Force max component initial, final = 0.58549 1.04536e-10 Final line search alpha, max atom move = 1 1.04536e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.545 | 34.545 | 34.545 | 0.0 | 89.85 Neigh | 1.549 | 1.549 | 1.549 | 0.0 | 4.03 Comm | 0.68586 | 0.68586 | 0.68586 | 0.0 | 1.78 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.002666 | 0.002666 | 0.002666 | 0.0 | 0.01 Other | | 1.666 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 183 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 : 1213860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213860 -211.9041 -211.9041 30.836421 -72.081178 -7.8615866 172.45203 -211.9041 0 1213900 -211.9062 -211.9062 0.06293807 -1.0596857 -1.5333375 2.7818374 -211.9062 0 1214000 -211.9063 -211.9063 -0.024907314 0.23203281 -0.50071852 0.19396377 -211.9063 0 1214100 -211.9063 -211.9063 -0.12779941 -0.0437534 -0.98410236 0.64445754 -211.9063 0 1214200 -211.90631 -211.90631 0.42288744 0.03277722 0.93323724 0.30264787 -211.90631 0 1214300 -211.90631 -211.90631 0.10268933 0.3657339 0.13161773 -0.18928365 -211.90631 0 1214400 -211.90631 -211.90631 0.10108239 0.071075523 0.13232332 0.099848329 -211.90631 0 1214500 -211.90631 -211.90631 0.077210439 -0.041553206 0.14838726 0.12479726 -211.90631 0 1214600 -211.90631 -211.90631 0.070212748 0.12080658 0.032044456 0.057787208 -211.90631 0 1214700 -211.90631 -211.90631 0.00051914185 0.0038204405 0.00040232176 -0.0026653367 -211.90631 0 1214800 -211.90631 -211.90631 0.00027371494 -0.00027103798 0.0010588795 3.3303335e-05 -211.90631 0 1214816 -211.90631 -211.90631 6.1803637e-05 -0.00018416178 0.00016146261 0.00020811007 -211.90631 0 Loop time of 29.8859 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.904103973 -211.906310656 -211.906310656 Force two-norm initial, final = 0.597505 1.05749e-06 Force max component initial, final = 0.540863 6.5259e-07 Final line search alpha, max atom move = 1 6.5259e-07 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.422 | 27.422 | 27.422 | 0.0 | 91.76 Neigh | 0.8728 | 0.8728 | 0.8728 | 0.0 | 2.92 Comm | 0.36772 | 0.36772 | 0.36772 | 0.0 | 1.23 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.01 Other | | 1.221 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 1214816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214816 -211.84564 -211.84564 25.807387 -66.906124 -7.8127266 152.14101 -211.84564 0 1214900 -211.8473 -211.8473 9.726602 5.6393473 12.12961 11.410849 -211.8473 0 1215000 -211.84731 -211.84731 0.35239858 0.4649231 0.28550315 0.3067695 -211.84731 0 1215100 -211.84732 -211.84732 0.56366094 0.67063756 0.48916229 0.53118297 -211.84732 0 1215200 -211.84732 -211.84732 0.057498234 0.06511845 -0.12150697 0.22888322 -211.84732 0 1215300 -211.84732 -211.84732 0.034864502 0.0039746192 0.090410345 0.010208541 -211.84732 0 1215400 -211.84732 -211.84732 0.0087117529 0.021536658 -0.0059289061 0.010527507 -211.84732 0 1215497 -211.84732 -211.84732 -0.00053269089 -0.00028252374 -0.0009460111 -0.00036953783 -211.84732 0 Loop time of 21.4468 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 = -211.845644897 -211.847318592 -211.847318592 Force two-norm initial, final = 0.531107 4.20296e-06 Force max component initial, final = 0.477273 2.96808e-06 Final line search alpha, max atom move = 1 2.96808e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.374 | 19.374 | 19.374 | 0.0 | 90.34 Neigh | 0.94693 | 0.94693 | 0.94693 | 0.0 | 4.42 Comm | 0.27587 | 0.27587 | 0.27587 | 0.0 | 1.29 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.01 Other | | 0.848 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1215497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215497 -211.79762 -211.79762 23.341152 -52.370376 -4.2753069 126.66914 -211.79762 0 1215500 -211.7978 -211.7978 -13.09314 21.355998 -95.245107 34.609687 -211.7978 0 1215600 -211.79872 -211.79872 0.64942323 1.8939752 0.16214014 -0.10784566 -211.79872 0 1215700 -211.79877 -211.79877 -0.14724495 -0.0978751 -0.20678401 -0.13707574 -211.79877 0 1215800 -211.79877 -211.79877 0.13006623 -0.27559671 0.23630909 0.42948632 -211.79877 0 1215900 -211.79877 -211.79877 -0.0060015514 0.017752171 0.00013790299 -0.035894728 -211.79877 0 1216000 -211.79877 -211.79877 -0.077867461 -0.072145165 -0.05927044 -0.10218678 -211.79877 0 1216100 -211.79877 -211.79877 -0.00012344688 0.00067776366 -0.0072541509 0.0062060465 -211.79877 0 1216200 -211.79877 -211.79877 -0.016280828 -0.0065202524 -0.022453869 -0.019868364 -211.79877 0 1216300 -211.79877 -211.79877 1.6679097e-06 1.023124e-05 -6.6488641e-06 1.4213531e-06 -211.79877 0 1216400 -211.79877 -211.79877 7.2136125e-08 2.4689256e-07 2.8297558e-07 -3.1345977e-07 -211.79877 0 1216500 -211.79877 -211.79877 3.5772705e-08 2.2454444e-08 2.8491793e-08 5.6371876e-08 -211.79877 0 1216533 -211.79877 -211.79877 2.0896845e-09 7.0362342e-10 1.0855124e-09 4.4799177e-09 -211.79877 0 Loop time of 31.9975 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.797615839 -211.798766326 -211.798766326 Force two-norm initial, final = 0.43783 1.98566e-11 Force max component initial, final = 0.397448 1.40552e-11 Final line search alpha, max atom move = 1 1.40552e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.623 | 29.623 | 29.623 | 0.0 | 92.58 Neigh | 0.51154 | 0.51154 | 0.51154 | 0.0 | 1.60 Comm | 0.5214 | 0.5214 | 0.5214 | 0.0 | 1.63 Output | 0.020856 | 0.020856 | 0.020856 | 0.0 | 0.07 Modify | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.01 Other | | 1.318 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1216533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216533 -211.76121 -211.76121 18.662294 -39.632681 -1.9063103 97.525873 -211.76121 0 1216600 -211.76186 -211.76186 -2.2196479 -0.11337437 -4.4941474 -2.0514219 -211.76186 0 1216700 -211.76188 -211.76188 0.051593751 0.40212866 -0.1112297 -0.13611771 -211.76188 0 1216800 -211.76188 -211.76188 0.12508407 0.3807679 -0.10411267 0.098596969 -211.76188 0 1216900 -211.76188 -211.76188 -0.0021752203 0.0068767429 -0.016483653 0.0030812488 -211.76188 0 1217000 -211.76188 -211.76188 0.00018570208 0.00022620053 -0.0011064407 0.0014373465 -211.76188 0 1217100 -211.76188 -211.76188 6.2423137e-05 -0.00048955362 0.00020627908 0.00047054395 -211.76188 0 1217200 -211.76188 -211.76188 6.9838201e-07 7.9221787e-07 -4.9169147e-07 1.7946196e-06 -211.76188 0 1217239 -211.76188 -211.76188 2.6878839e-09 2.6817761e-08 -1.0270042e-08 -8.4840672e-09 -211.76188 0 Loop time of 21.6488 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 = -211.76121386 -211.761882706 -211.761882706 Force two-norm initial, final = 0.336118 1.48791e-09 Force max component initial, final = 0.306064 3.10408e-10 Final line search alpha, max atom move = 0.5 1.55204e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 92.96 Neigh | 0.24418 | 0.24418 | 0.24418 | 0.0 | 1.13 Comm | 0.33047 | 0.33047 | 0.33047 | 0.0 | 1.53 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.10 Other | | 0.9275 | | | 4.28 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: 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 = 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 : 1217239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217239 -211.73709 -211.73709 10.56054 -28.963822 -1.8491382 62.494579 -211.73709 0 1217300 -211.73736 -211.73736 -0.30012977 -0.23734922 -1.0906881 0.42764795 -211.73736 0 1217400 -211.73738 -211.73738 -0.04359109 -0.029050555 -0.080024355 -0.021698361 -211.73738 0 1217500 -211.73738 -211.73738 -0.0036545129 4.3701355e-06 0.032185213 -0.043153122 -211.73738 0 1217600 -211.73738 -211.73738 0.0014207703 0.0073430067 -0.010428193 0.0073474972 -211.73738 0 1217700 -211.73738 -211.73738 0.0091211941 0.0056701853 0.012688987 0.0090044096 -211.73738 0 1217800 -211.73738 -211.73738 -0.0001392326 -0.00013474937 -0.00021525037 -6.7698068e-05 -211.73738 0 1217900 -211.73738 -211.73738 4.1797104e-08 6.740572e-05 -1.0865646e-06 -6.6193764e-05 -211.73738 0 1218000 -211.73738 -211.73738 1.4440683e-06 1.713404e-06 1.6738202e-06 9.4498062e-07 -211.73738 0 1218100 -211.73738 -211.73738 -1.231738e-11 7.1748441e-09 -1.0210625e-08 2.9988286e-09 -211.73738 0 1218200 -211.73738 -211.73738 -6.1448779e-10 5.0951751e-10 -1.6456277e-10 -2.1884181e-09 -211.73738 0 1218202 -211.73738 -211.73738 2.4724329e-09 3.693133e-09 1.0811636e-09 2.643002e-09 -211.73738 0 Loop time of 29.5171 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.737087945 -211.737376359 -211.737376359 Force two-norm initial, final = 0.220117 1.50398e-11 Force max component initial, final = 0.196155 1.15938e-11 Final line search alpha, max atom move = 1 1.15938e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.474 | 27.474 | 27.474 | 0.0 | 93.08 Neigh | 0.33462 | 0.33462 | 0.33462 | 0.0 | 1.13 Comm | 0.52134 | 0.52134 | 0.52134 | 0.0 | 1.77 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.07 Modify | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.01 Other | | 1.165 | | | 3.95 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: 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 = 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 : 1218202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218202 -211.72567 -211.72567 3.807025 -15.218951 -1.7451865 28.385212 -211.72567 0 1218300 -211.72574 -211.72574 -0.155882 -0.37759864 0.29445668 -0.38450406 -211.72574 0 1218400 -211.72574 -211.72574 -0.065016242 0.44173464 -0.030458008 -0.60632536 -211.72574 0 1218500 -211.72574 -211.72574 0.020023109 0.060953911 0.063099496 -0.063984079 -211.72574 0 1218600 -211.72574 -211.72574 0.047583938 0.084290305 0.046159084 0.012302424 -211.72574 0 1218700 -211.72574 -211.72574 0.0007591654 0.0012814216 -0.00012149179 0.0011175664 -211.72574 0 1218800 -211.72574 -211.72574 2.7720242e-06 -1.5591306e-05 -1.0543301e-05 3.4450679e-05 -211.72574 0 1218900 -211.72574 -211.72574 1.0528095e-07 2.1139246e-07 2.9261078e-07 -1.881604e-07 -211.72574 0 1218922 -211.72574 -211.72574 5.231021e-07 4.9691936e-07 5.3309888e-07 5.3928806e-07 -211.72574 0 Loop time of 22.0132 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.725666798 -211.725735927 -211.725735927 Force two-norm initial, final = 0.103205 3.19114e-09 Force max component initial, final = 0.0891019 1.69279e-09 Final line search alpha, max atom move = 1 1.69279e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.611 | 20.611 | 20.611 | 0.0 | 93.63 Neigh | 0.11966 | 0.11966 | 0.11966 | 0.0 | 0.54 Comm | 0.39477 | 0.39477 | 0.39477 | 0.0 | 1.79 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.01 Other | | 0.8861 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1218922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218922 -211.7272 -211.7272 -1.86718 -0.13026008 -1.3092595 -4.1620203 -211.7272 0 1219000 -211.72721 -211.72721 -0.27728536 -0.3528777 -0.2343286 -0.24464979 -211.72721 0 1219100 -211.72721 -211.72721 -0.12224888 -0.10011098 -0.090405759 -0.17622991 -211.72721 0 1219200 -211.72721 -211.72721 0.0030929216 0.0035849631 0.0060624102 -0.00036860859 -211.72721 0 1219300 -211.72721 -211.72721 8.6293329e-06 -4.928707e-05 7.4464889e-05 7.1017939e-07 -211.72721 0 1219376 -211.72721 -211.72721 -6.0233635e-08 -6.5554177e-07 -4.4634784e-07 9.211887e-07 -211.72721 0 Loop time of 13.7559 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.727198995 -211.727205395 -211.727205395 Force two-norm initial, final = 0.0151159 1.22448e-08 Force max component initial, final = 0.0130651 3.39562e-09 Final line search alpha, max atom move = 0.5 1.69781e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.898 | 12.898 | 12.898 | 0.0 | 93.76 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.75 Comm | 0.24664 | 0.24664 | 0.24664 | 0.0 | 1.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.01 Other | | 0.5079 | | | 3.69 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: 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219376 -211.74168 -211.74168 -7.4858628 14.169062 0.13702815 -36.763679 -211.74168 0 1219400 -211.74177 -211.74177 -0.32509673 -1.1230759 0.7686428 -0.62085707 -211.74177 0 1219500 -211.74178 -211.74178 0.037737589 -0.20929777 -0.44898113 0.77149166 -211.74178 0 1219600 -211.74178 -211.74178 0.23076245 0.15335792 0.47616537 0.062764075 -211.74178 0 1219700 -211.74178 -211.74178 0.033724388 -0.0046911157 0.063646398 0.04221788 -211.74178 0 1219800 -211.74178 -211.74178 -0.0016466918 -0.001710135 -0.0011653938 -0.0020645467 -211.74178 0 1219900 -211.74178 -211.74178 -6.3876554e-07 -5.1082147e-06 3.5372977e-06 -3.4537959e-07 -211.74178 0 Loop time of 16.0803 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 = -211.741675301 -211.741781572 -211.741781572 Force two-norm initial, final = 0.126053 2.40302e-08 Force max component initial, final = 0.115405 1.60335e-08 Final line search alpha, max atom move = 1 1.60335e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.759 | 14.759 | 14.759 | 0.0 | 91.78 Neigh | 0.37112 | 0.37112 | 0.37112 | 0.0 | 2.31 Comm | 0.26196 | 0.26196 | 0.26196 | 0.0 | 1.63 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.6867 | | | 4.27 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: 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 = 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 : 1219900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219900 -211.76877 -211.76877 -10.872301 31.649263 2.7819261 -67.048093 -211.76877 0 1220000 -211.76911 -211.76911 -0.24605522 -1.9005092 0.22620725 0.93613631 -211.76911 0 1220100 -211.76911 -211.76911 0.40241015 0.62397301 0.47306436 0.11019309 -211.76911 0 1220200 -211.76911 -211.76911 -0.01133944 0.66342121 -0.29544508 -0.40199445 -211.76911 0 1220300 -211.76911 -211.76911 -0.0015023275 0.012019084 -0.015614326 -0.00091174036 -211.76911 0 1220400 -211.76911 -211.76911 0.012154871 0.022506476 0.020147448 -0.0061893093 -211.76911 0 1220500 -211.76911 -211.76911 -0.00014157377 -0.0068117799 0.0078759659 -0.0014889073 -211.76911 0 1220526 -211.76911 -211.76911 0.0020499024 0.011606845 -0.0010731574 -0.0043839808 -211.76911 0 Loop time of 19.4014 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.768766086 -211.769113457 -211.769113457 Force two-norm initial, final = 0.237012 4.26784e-05 Force max component initial, final = 0.210457 3.64258e-05 Final line search alpha, max atom move = 1 3.64258e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.873 | 17.873 | 17.873 | 0.0 | 92.12 Neigh | 0.42686 | 0.42686 | 0.42686 | 0.0 | 2.20 Comm | 0.31236 | 0.31236 | 0.31236 | 0.0 | 1.61 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.01 Other | | 0.7879 | | | 4.06 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: 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 = 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 : 1220526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220526 -211.80785 -211.80785 -19.651297 40.506139 2.6529692 -102.113 -211.80785 0 1220600 -211.80858 -211.80858 -1.1162028 -9.5325272 2.1151961 4.0687226 -211.80858 0 1220700 -211.80859 -211.80859 -0.16620662 -0.65143496 -0.064332846 0.21714793 -211.80859 0 1220800 -211.80859 -211.80859 -0.05060197 0.1353756 -0.29535573 0.0081742252 -211.80859 0 1220900 -211.80859 -211.80859 -0.012761615 0.1020048 -0.56348353 0.42319388 -211.80859 0 1221000 -211.80859 -211.80859 0.0046702068 0.018619143 -0.0070195424 0.0024110197 -211.80859 0 1221100 -211.80859 -211.80859 0.0030117116 -0.053891649 0.03821664 0.024710144 -211.80859 0 1221200 -211.80859 -211.80859 0.0050750724 0.0088030091 0.0071112495 -0.00068904125 -211.80859 0 1221300 -211.80859 -211.80859 8.2142079e-06 -4.0471542e-08 2.1071689e-05 3.6114059e-06 -211.80859 0 1221400 -211.80859 -211.80859 3.3331972e-09 2.9888683e-10 2.7138226e-09 6.9868821e-09 -211.80859 0 1221500 -211.80859 -211.80859 2.2593533e-09 -8.8629605e-10 3.5675752e-08 -2.8011396e-08 -211.80859 0 1221563 -211.80859 -211.80859 1.9435655e-10 5.6862109e-10 -3.1161598e-10 3.2606456e-10 -211.80859 0 Loop time of 32.127 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 = -211.807846057 -211.808594613 -211.808594613 Force two-norm initial, final = 0.350717 4.33023e-12 Force max component initial, final = 0.320492 1.78416e-12 Final line search alpha, max atom move = 1 1.78416e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.537 | 29.537 | 29.537 | 0.0 | 91.94 Neigh | 0.75314 | 0.75314 | 0.75314 | 0.0 | 2.34 Comm | 0.59469 | 0.59469 | 0.59469 | 0.0 | 1.85 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.01 Other | | 1.239 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1221563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221563 -211.85825 -211.85825 -19.520637 56.262434 8.8205513 -123.6449 -211.85825 0 1221600 -211.85934 -211.85934 2.1756855 2.3030054 -2.0955652 6.3196162 -211.85934 0 1221700 -211.85942 -211.85942 -1.1181051 -1.3330249 -3.1907185 1.169428 -211.85942 0 1221800 -211.85944 -211.85944 -0.34068468 0.97504314 -1.2939258 -0.70317136 -211.85944 0 1221900 -211.85944 -211.85944 -0.13664481 0.6181549 -0.68075722 -0.34733209 -211.85944 0 1222000 -211.85944 -211.85944 0.11484427 -0.13019404 0.20573642 0.26899043 -211.85944 0 1222100 -211.85944 -211.85944 -0.04879497 -0.040741234 -0.046961215 -0.05868246 -211.85944 0 1222200 -211.85944 -211.85944 0.00278273 0.0043209807 0.0022428242 0.0017843851 -211.85944 0 1222300 -211.85944 -211.85944 0.00018312931 0.00019343987 0.00017220134 0.00018374673 -211.85944 0 1222400 -211.85944 -211.85944 3.502231e-08 4.0539763e-07 -2.711614e-07 -2.9169298e-08 -211.85944 0 1222500 -211.85944 -211.85944 -2.18709e-09 7.8970272e-10 1.1263096e-09 -8.4772823e-09 -211.85944 0 1222600 -211.85944 -211.85944 5.7451719e-10 -8.1503326e-09 1.1761555e-09 8.6977287e-09 -211.85944 0 1222687 -211.85944 -211.85944 1.2326149e-09 2.9536732e-09 -1.9076114e-10 9.3493266e-10 -211.85944 0 Loop time of 35.2563 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.85825375 -211.859443309 -211.859443309 Force two-norm initial, final = 0.434735 9.86612e-12 Force max component initial, final = 0.388009 9.26567e-12 Final line search alpha, max atom move = 1 9.26567e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.788 | 31.788 | 31.788 | 0.0 | 90.16 Neigh | 1.1595 | 1.1595 | 1.1595 | 0.0 | 3.29 Comm | 0.59984 | 0.59984 | 0.59984 | 0.0 | 1.70 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.018742 | 0.018742 | 0.018742 | 0.0 | 0.05 Other | | 1.689 | | | 4.79 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: 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 = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222687 -211.91861 -211.91861 -24.461914 63.978129 8.7834748 -146.14734 -211.91861 0 1222700 -211.91998 -211.91998 3.9260213 8.9858946 0.53476813 2.2574012 -211.91998 0 1222800 -211.92029 -211.92029 1.7088463 2.0676727 -1.1798653 4.2387314 -211.92029 0 1222900 -211.92032 -211.92032 0.92577409 1.5865545 -0.51141001 1.7021778 -211.92032 0 1223000 -211.92033 -211.92033 0.037366171 -0.33238009 0.28206478 0.16241382 -211.92033 0 1223100 -211.92033 -211.92033 0.02743321 0.022363741 0.028666712 0.031269176 -211.92033 0 1223200 -211.92033 -211.92033 -0.00080288196 -0.0012589378 -0.00064749461 -0.00050221342 -211.92033 0 1223300 -211.92033 -211.92033 -0.0013078506 0.0013320983 0.00031351172 -0.005569162 -211.92033 0 1223400 -211.92033 -211.92033 -2.0050699e-06 -2.0846492e-05 -1.0956735e-05 2.5788017e-05 -211.92033 0 1223433 -211.92033 -211.92033 1.2994314e-06 2.7864535e-06 3.0149354e-07 8.1034702e-07 -211.92033 0 Loop time of 23.698 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.918608669 -211.920325456 -211.920325456 Force two-norm initial, final = 0.510411 1.10063e-08 Force max component initial, final = 0.458545 8.73894e-09 Final line search alpha, max atom move = 1 8.73894e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.303 | 21.303 | 21.303 | 0.0 | 89.89 Neigh | 0.96753 | 0.96753 | 0.96753 | 0.0 | 4.08 Comm | 0.5361 | 0.5361 | 0.5361 | 0.0 | 2.26 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.042445 | 0.042445 | 0.042445 | 0.0 | 0.18 Other | | 0.8485 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1223433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223433 -211.98729 -211.98729 -29.351746 68.054952 9.7734758 -165.88367 -211.98729 0 1223500 -211.98944 -211.98944 0.33439094 1.007887 -1.3628222 1.358108 -211.98944 0 1223600 -211.98949 -211.98949 -0.39636505 -1.0966205 0.10927478 -0.20174946 -211.98949 0 1223700 -211.9895 -211.9895 -1.1910935 -2.3291389 -2.6741621 1.4300204 -211.9895 0 1223800 -211.9895 -211.9895 0.10991418 0.18094804 0.093082076 0.055712407 -211.9895 0 1223900 -211.9895 -211.9895 -0.015859045 -0.024307622 -0.024813025 0.0015435114 -211.9895 0 1224000 -211.9895 -211.9895 0.0027774487 -0.0041580024 0.0066064625 0.0058838861 -211.9895 0 1224100 -211.9895 -211.9895 0.0012714289 0.00036791648 0.0019018987 0.0015444716 -211.9895 0 1224200 -211.9895 -211.9895 9.4548368e-05 0.00015255067 3.3339362e-05 9.7755069e-05 -211.9895 0 1224300 -211.9895 -211.9895 -5.5929481e-12 2.1805951e-09 -2.5876966e-09 3.9032265e-10 -211.9895 0 1224398 -211.9895 -211.9895 -1.9996776e-08 -8.3598255e-09 -2.5311845e-08 -2.6318659e-08 -211.9895 0 Loop time of 30.1748 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 = -211.987287193 -211.989502623 -211.989502623 Force two-norm initial, final = 0.573585 1.20659e-10 Force max component initial, final = 0.52036 8.25728e-11 Final line search alpha, max atom move = 1 8.25728e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.221 | 27.221 | 27.221 | 0.0 | 90.21 Neigh | 1.0259 | 1.0259 | 1.0259 | 0.0 | 3.40 Comm | 0.57654 | 0.57654 | 0.57654 | 0.0 | 1.91 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 0.01 Other | | 1.349 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1224398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224398 -212.06201 -212.06201 -29.63499 70.91271 15.801215 -175.6189 -212.06201 0 1224400 -212.06222 -212.06222 -24.129673 -33.871409 -28.668489 -9.8491219 -212.06222 0 1224500 -212.06454 -212.06454 -0.30186693 3.8011141 -1.9654486 -2.7412663 -212.06454 0 1224600 -212.06459 -212.06459 -0.3788231 -1.3231641 1.0359535 -0.84925862 -212.06459 0 1224700 -212.0646 -212.0646 -0.13887199 0.038557013 0.18488789 -0.64006086 -212.0646 0 1224800 -212.0646 -212.0646 0.15218873 0.35455004 -0.12122524 0.2232414 -212.0646 0 1224900 -212.0646 -212.0646 -0.0020494408 -0.00031234347 -0.0072064 0.0013704209 -212.0646 0 1225000 -212.0646 -212.0646 -4.1198885e-06 -2.6937153e-05 0.00032516867 -0.00031059118 -212.0646 0 1225100 -212.0646 -212.0646 -2.8010881e-05 -5.8216532e-05 -1.333212e-05 -1.2483991e-05 -212.0646 0 1225200 -212.0646 -212.0646 1.1425155e-10 7.1395212e-09 5.0891233e-09 -1.188589e-08 -212.0646 0 1225300 -212.0646 -212.0646 2.0914401e-09 1.7354949e-09 2.5356465e-09 2.0031789e-09 -212.0646 0 1225329 -212.0646 -212.0646 -2.5701597e-12 1.6675277e-09 -2.4871728e-09 8.1193467e-10 -212.0646 0 Loop time of 29.536 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 = -212.062007041 -212.064598476 -212.064598476 Force two-norm initial, final = 0.607322 9.91937e-12 Force max component initial, final = 0.550762 7.79861e-12 Final line search alpha, max atom move = 1 7.79861e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.489 | 26.489 | 26.489 | 0.0 | 89.68 Neigh | 1.1373 | 1.1373 | 1.1373 | 0.0 | 3.85 Comm | 0.43518 | 0.43518 | 0.43518 | 0.0 | 1.47 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.01 Other | | 1.472 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 145 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 : 1225329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225329 -212.13984 -212.13984 -30.956824 67.320666 19.394081 -179.58522 -212.13984 0 1225400 -212.14252 -212.14252 -0.7226813 0.5828082 -1.499086 -1.2517661 -212.14252 0 1225500 -212.14265 -212.14265 -0.027174542 0.15276736 -0.30486345 0.070572464 -212.14265 0 1225600 -212.14266 -212.14266 0.54890463 0.49659121 0.72232095 0.42780172 -212.14266 0 1225700 -212.14266 -212.14266 0.026835531 0.045677315 0.013547041 0.021282236 -212.14266 0 1225800 -212.14266 -212.14266 0.017769642 0.027825609 0.0084027432 0.017080574 -212.14266 0 1225900 -212.14266 -212.14266 0.0010003651 0.00075423165 -0.00064092365 0.0028877874 -212.14266 0 1225942 -212.14266 -212.14266 0.0021501441 0.0043735064 0.0026861972 -0.00060927123 -212.14266 0 Loop time of 19.6699 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.1398371 -212.142656629 -212.142656629 Force two-norm initial, final = 0.61628 1.62787e-05 Force max component initial, final = 0.563063 1.37053e-05 Final line search alpha, max atom move = 1 1.37053e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 90.20 Neigh | 0.94014 | 0.94014 | 0.94014 | 0.0 | 4.78 Comm | 0.38073 | 0.38073 | 0.38073 | 0.0 | 1.94 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.01 Other | | 0.6057 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1225942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225942 -212.21729 -212.21729 -31.560155 58.466395 24.471084 -177.61794 -212.21729 0 1226000 -212.21991 -212.21991 -5.8942979 -4.4134557 -6.1129924 -7.1564455 -212.21991 0 1226100 -212.22006 -212.22006 0.14820406 -0.083848242 0.044064299 0.48439613 -212.22006 0 1226200 -212.22006 -212.22006 0.041153014 -0.059752018 0.047420176 0.13579088 -212.22006 0 1226300 -212.22007 -212.22007 0.11101782 -0.22988085 0.3212027 0.24173161 -212.22007 0 1226400 -212.22007 -212.22007 -0.0096929353 -0.00045552179 -0.021113171 -0.0075101133 -212.22007 0 1226500 -212.22007 -212.22007 -0.0007548668 -0.0033460267 0.00052166197 0.00055976435 -212.22007 0 1226569 -212.22007 -212.22007 1.2620087e-05 6.3074755e-05 -4.5046074e-06 -2.0709886e-05 -212.22007 0 Loop time of 20.099 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.217285899 -212.220065467 -212.220065467 Force two-norm initial, final = 0.603032 2.40275e-07 Force max component initial, final = 0.556755 1.97612e-07 Final line search alpha, max atom move = 1 1.97612e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.798 | 17.798 | 17.798 | 0.0 | 88.55 Neigh | 1.0567 | 1.0567 | 1.0567 | 0.0 | 5.26 Comm | 0.33598 | 0.33598 | 0.33598 | 0.0 | 1.67 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.01 Other | | 0.9068 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1226569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226569 -212.29028 -212.29028 -30.135131 43.955246 30.554593 -164.91523 -212.29028 0 1226600 -212.29256 -212.29256 1.9961122 -2.7314454 2.3775271 6.342255 -212.29256 0 1226700 -212.29275 -212.29275 -3.4284825 -4.6807129 -4.1516601 -1.4530747 -212.29275 0 1226800 -212.29276 -212.29276 -0.1659168 0.55169083 0.22513666 -1.2745779 -212.29276 0 1226900 -212.29276 -212.29276 -0.11504148 -0.5374636 0.7017954 -0.50945622 -212.29276 0 1227000 -212.29276 -212.29276 0.18691687 0.17436779 0.26032628 0.12605656 -212.29276 0 1227100 -212.29276 -212.29276 0.0034928714 0.0007645211 0.00043881263 0.0092752803 -212.29276 0 1227200 -212.29276 -212.29276 0.0011625852 -9.9951359e-05 -0.0030151095 0.0066028164 -212.29276 0 1227300 -212.29276 -212.29276 -0.0094488795 -0.0095352604 -0.0096761102 -0.0091352681 -212.29276 0 1227400 -212.29276 -212.29276 -5.2741055e-06 -5.7992502e-06 -7.8330049e-06 -2.1900612e-06 -212.29276 0 1227449 -212.29276 -212.29276 -3.3394e-08 -3.0358518e-08 -4.0794389e-08 -2.9029091e-08 -212.29276 0 Loop time of 27.8103 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.290282634 -212.292760215 -212.292760215 Force two-norm initial, final = 0.554722 1.09615e-09 Force max component initial, final = 0.516812 2.76158e-10 Final line search alpha, max atom move = 0.5 1.38079e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.029 | 25.029 | 25.029 | 0.0 | 90.00 Neigh | 1.2138 | 1.2138 | 1.2138 | 0.0 | 4.36 Comm | 0.53985 | 0.53985 | 0.53985 | 0.0 | 1.94 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0019286 | 0.0019286 | 0.0019286 | 0.0 | 0.01 Other | | 1.025 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 121 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 : 1227449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227449 -212.35461 -212.35461 -26.682716 26.037427 38.674556 -144.76013 -212.35461 0 1227500 -212.35642 -212.35642 0.95891462 1.0717277 0.91831457 0.88670161 -212.35642 0 1227600 -212.35651 -212.35651 -1.6420787 -2.9156768 0.13192089 -2.1424802 -212.35651 0 1227700 -212.35652 -212.35652 0.10168448 -0.34015833 0.45135567 0.19385609 -212.35652 0 1227800 -212.35652 -212.35652 0.22230232 0.22963449 0.20921815 0.22805433 -212.35652 0 1227900 -212.35652 -212.35652 0.0070177954 0.12271042 -0.030449834 -0.071207204 -212.35652 0 1228000 -212.35652 -212.35652 0.05575777 0.073848198 0.030516959 0.062908153 -212.35652 0 1228100 -212.35652 -212.35652 -0.0064361247 -0.0133221 -0.012809258 0.0068229838 -212.35652 0 1228200 -212.35652 -212.35652 0.00097987685 0.012730609 -0.0055253619 -0.0042656168 -212.35652 0 1228300 -212.35652 -212.35652 8.6529109e-06 -0.00016048351 0.00027324885 -8.6806607e-05 -212.35652 0 1228400 -212.35652 -212.35652 2.9893533e-07 1.610937e-06 3.7614649e-07 -1.0902774e-06 -212.35652 0 1228500 -212.35652 -212.35652 4.3112202e-09 -1.330438e-09 1.6896893e-08 -2.6327946e-09 -212.35652 0 1228600 -212.35652 -212.35652 -1.4404872e-08 7.8603668e-12 -2.9079077e-08 -1.4143398e-08 -212.35652 0 1228700 -212.35652 -212.35652 1.0439713e-09 1.7991609e-09 1.8877361e-09 -5.5498322e-10 -212.35652 0 1228800 -212.35652 -212.35652 -2.9614247e-10 1.4518111e-10 -7.6302337e-10 -2.7058516e-10 -212.35652 0 1228808 -212.35652 -212.35652 3.6172515e-10 1.5321953e-09 -1.3737604e-09 9.2674053e-10 -212.35652 0 Loop time of 41.7495 on 1 procs for 1359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.354606671 -212.356517437 -212.356517437 Force two-norm initial, final = 0.486448 7.21959e-12 Force max component initial, final = 0.453547 4.79894e-12 Final line search alpha, max atom move = 1 4.79894e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.874 | 38.874 | 38.874 | 0.0 | 93.11 Neigh | 0.56139 | 0.56139 | 0.56139 | 0.0 | 1.34 Comm | 0.58237 | 0.58237 | 0.58237 | 0.0 | 1.39 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.00 Modify | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 0.01 Other | | 1.728 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1228808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228808 -212.40615 -212.40615 -21.638748 6.1103061 47.196549 -118.2231 -212.40615 0 1228900 -212.40735 -212.40735 -4.245013 -0.20218947 -10.129252 -2.4035971 -212.40735 0 1229000 -212.40741 -212.40741 -0.5417961 -0.78928264 0.082195286 -0.91830095 -212.40741 0 1229100 -212.40741 -212.40741 0.011091234 0.21176456 0.12917986 -0.30767072 -212.40741 0 1229200 -212.40741 -212.40741 -0.064815872 0.24086879 -0.37337208 -0.06194432 -212.40741 0 1229300 -212.40741 -212.40741 0.0035326792 -0.0080570995 0.056989994 -0.038334857 -212.40741 0 1229400 -212.40741 -212.40741 0.00068357168 -0.014427427 0.0058907199 0.010587422 -212.40741 0 1229500 -212.40741 -212.40741 -4.6949213e-06 0.00096509598 -0.0019102627 0.00093108195 -212.40741 0 1229600 -212.40741 -212.40741 1.6928384e-07 1.6158361e-06 2.6150084e-06 -3.722993e-06 -212.40741 0 1229698 -212.40741 -212.40741 -4.2268476e-10 -5.218843e-09 -5.9616278e-09 9.9124165e-09 -212.40741 0 Loop time of 28.2764 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 = -212.406154907 -212.407408317 -212.407408317 Force two-norm initial, final = 0.406871 7.35746e-11 Force max component initial, final = 0.370336 3.10572e-11 Final line search alpha, max atom move = 1 3.10572e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.379 | 25.379 | 25.379 | 0.0 | 89.75 Neigh | 1.1148 | 1.1148 | 1.1148 | 0.0 | 3.94 Comm | 0.47127 | 0.47127 | 0.47127 | 0.0 | 1.67 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.01 Other | | 1.309 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229698 -212.44196 -212.44196 -13.91941 -16.366327 53.417261 -78.809164 -212.44196 0 1229700 -212.44202 -212.44202 -11.071868 -11.098191 -15.124479 -6.9929345 -212.44202 0 1229800 -212.44254 -212.44254 0.14968812 1.2771303 2.1217748 -2.9498408 -212.44254 0 1229900 -212.44258 -212.44258 -0.14462397 -0.15488409 -0.38387033 0.10488252 -212.44258 0 1230000 -212.44258 -212.44258 -0.13623781 -0.60993877 0.10325825 0.097967073 -212.44258 0 1230100 -212.44258 -212.44258 -0.0039638475 -0.0092890835 -0.022171232 0.019568773 -212.44258 0 1230200 -212.44258 -212.44258 -0.00038380901 -0.00086741398 -0.00031671713 3.2704064e-05 -212.44258 0 1230300 -212.44258 -212.44258 -1.4643723e-05 -1.0744783e-05 -2.4224715e-05 -8.9616712e-06 -212.44258 0 1230322 -212.44258 -212.44258 -2.8240331e-07 -4.8998393e-07 -1.1621348e-06 8.0490882e-07 -212.44258 0 Loop time of 20.1916 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.441964244 -212.442584075 -212.442584075 Force two-norm initial, final = 0.307485 5.34141e-09 Force max component initial, final = 0.246836 3.6388e-09 Final line search alpha, max atom move = 1 3.6388e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 88.64 Neigh | 1.0762 | 1.0762 | 1.0762 | 0.0 | 5.33 Comm | 0.39108 | 0.39108 | 0.39108 | 0.0 | 1.94 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.11 Other | | 0.804 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 136 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 : 1230322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230322 -212.46061 -212.46061 -3.7345062 -38.067472 60.819454 -33.9555 -212.46061 0 1230400 -212.46078 -212.46078 -2.2495028 -3.2821116 -1.2669527 -2.1994441 -212.46078 0 1230500 -212.46079 -212.46079 -0.25279612 -0.12837316 -0.082628679 -0.5473865 -212.46079 0 1230600 -212.46079 -212.46079 0.068580615 0.088342093 0.071347613 0.046052138 -212.46079 0 1230700 -212.46079 -212.46079 0.0098374679 0.012086241 0.011566936 0.0058592268 -212.46079 0 1230800 -212.46079 -212.46079 -5.3733769e-07 -1.3472636e-05 1.3380184e-06 1.0522604e-05 -212.46079 0 1230900 -212.46079 -212.46079 -1.7686394e-07 -2.6276425e-07 2.1209881e-09 -2.6994855e-07 -212.46079 0 1230906 -212.46079 -212.46079 -1.2608685e-07 -1.9894371e-07 1.4331987e-09 -1.8075003e-07 -212.46079 0 Loop time of 18.0797 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.460605547 -212.460787204 -212.460787204 Force two-norm initial, final = 0.250251 8.6497e-10 Force max component initial, final = 0.190473 6.23141e-10 Final line search alpha, max atom move = 1 6.23141e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.561 | 16.561 | 16.561 | 0.0 | 91.60 Neigh | 0.42316 | 0.42316 | 0.42316 | 0.0 | 2.34 Comm | 0.28041 | 0.28041 | 0.28041 | 0.0 | 1.55 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.8135 | | | 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: 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 = 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 : 1230906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230906 -212.46257 -212.46257 -2.6633236 -63.009643 61.248585 -6.2289125 -212.46257 0 1231000 -212.46264 -212.46264 0.39454395 0.86180412 0.47635181 -0.15452408 -212.46264 0 1231100 -212.46264 -212.46264 0.010009661 0.1594321 -0.097381347 -0.032021769 -212.46264 0 1231200 -212.46264 -212.46264 -0.011965788 -0.018734297 -0.018347942 0.0011848757 -212.46264 0 1231300 -212.46264 -212.46264 5.4476083e-05 0.00040292058 -0.0001360765 -0.00010341583 -212.46264 0 1231327 -212.46264 -212.46264 0.0008513197 0.0043295806 -0.0031161063 0.0013404848 -212.46264 0 Loop time of 12.8638 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.462571454 -212.462635641 -212.462635641 Force two-norm initial, final = 0.275978 1.72511e-05 Force max component initial, final = 0.197327 1.35625e-05 Final line search alpha, max atom move = 1 1.35625e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.099 | 12.099 | 12.099 | 0.0 | 94.06 Neigh | 0.008435 | 0.008435 | 0.008435 | 0.0 | 0.07 Comm | 0.15085 | 0.15085 | 0.15085 | 0.0 | 1.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.6041 | | | 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: 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 = 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 : 1231327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231327 -212.45036 -212.45036 5.6244077 -78.298522 65.852967 29.318779 -212.45036 0 1231400 -212.45051 -212.45051 -2.3099018 -3.1941709 -1.1583141 -2.5772203 -212.45051 0 1231500 -212.45051 -212.45051 -0.14928508 -0.042253272 -0.43893801 0.03333605 -212.45051 0 1231600 -212.45051 -212.45051 0.10592864 0.025038 0.34417532 -0.051427391 -212.45051 0 1231700 -212.45051 -212.45051 -0.057742521 -0.082887733 -0.080103889 -0.01023594 -212.45051 0 1231800 -212.45051 -212.45051 -0.0013521678 0.0005157795 5.0993923e-05 -0.0046232767 -212.45051 0 1231900 -212.45051 -212.45051 -5.0282e-05 -7.4376155e-05 -6.5305401e-05 -1.1164446e-05 -212.45051 0 1232000 -212.45051 -212.45051 -4.8378469e-09 -3.7649412e-08 3.8184765e-08 -1.5048894e-08 -212.45051 0 1232100 -212.45051 -212.45051 -4.7833434e-08 -5.5764528e-08 -1.6471252e-08 -7.1264523e-08 -212.45051 0 1232200 -212.45051 -212.45051 4.997018e-09 9.7883597e-09 1.3110837e-09 3.8916107e-09 -212.45051 0 1232300 -212.45051 -212.45051 4.0981007e-09 -1.2489638e-09 9.7525208e-09 3.7907452e-09 -212.45051 0 1232390 -212.45051 -212.45051 8.176166e-11 7.2773302e-10 4.1096515e-10 -8.9341318e-10 -212.45051 0 Loop time of 32.3656 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.450356878 -212.450512506 -212.450512506 Force two-norm initial, final = 0.3339 3.9334e-12 Force max component initial, final = 0.245204 2.79771e-12 Final line search alpha, max atom move = 1 2.79771e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.35 | 30.35 | 30.35 | 0.0 | 93.77 Neigh | 0.24801 | 0.24801 | 0.24801 | 0.0 | 0.77 Comm | 0.43253 | 0.43253 | 0.43253 | 0.0 | 1.34 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.01 Other | | 1.332 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1232390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232390 -212.42757 -212.42757 9.3914324 -89.061555 65.771257 51.464596 -212.42757 0 1232400 -212.42784 -212.42784 1.4540514 24.401266 -6.0069867 -14.032125 -212.42784 0 1232500 -212.4279 -212.4279 0.2156253 -0.012351094 0.48826364 0.17096336 -212.4279 0 1232600 -212.4279 -212.4279 -0.0060038566 0.062918878 -0.096364408 0.01543396 -212.4279 0 1232700 -212.4279 -212.4279 0.16656365 0.33569384 0.029638414 0.13435868 -212.4279 0 1232800 -212.4279 -212.4279 0.0037828387 -0.0066182225 0.028495161 -0.010528423 -212.4279 0 1232900 -212.4279 -212.4279 0.031916802 0.038593403 0.032938024 0.024218979 -212.4279 0 1233000 -212.4279 -212.4279 0.00014782313 -0.00013518154 0.0011440413 -0.00056539039 -212.4279 0 1233100 -212.4279 -212.4279 8.7858996e-07 1.5149732e-05 -6.3787955e-05 5.1273992e-05 -212.4279 0 1233139 -212.4279 -212.4279 -0.00013686943 -0.00026209812 0.00018801218 -0.00033652237 -212.4279 0 Loop time of 23.0716 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.427568908 -212.427903653 -212.427903653 Force two-norm initial, final = 0.384054 1.48146e-06 Force max component initial, final = 0.278919 1.05381e-06 Final line search alpha, max atom move = 1 1.05381e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.407 | 21.407 | 21.407 | 0.0 | 92.79 Neigh | 0.33154 | 0.33154 | 0.33154 | 0.0 | 1.44 Comm | 0.37439 | 0.37439 | 0.37439 | 0.0 | 1.62 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.10 Other | | 0.9361 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1233139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233139 -212.39849 -212.39849 8.2107397 -95.646982 59.164851 61.11435 -212.39849 0 1233200 -212.39893 -212.39893 -1.8900917 -3.3308337 -0.025472233 -2.3139691 -212.39893 0 1233300 -212.39895 -212.39895 -1.1816719 -1.7838755 0.08783588 -1.8489759 -212.39895 0 1233400 -212.39895 -212.39895 -0.25042028 -0.51654911 0.18210449 -0.41681621 -212.39895 0 1233500 -212.39895 -212.39895 -0.01451385 0.011916748 -0.040915583 -0.014542714 -212.39895 0 1233600 -212.39895 -212.39895 0.068762066 0.094517697 0.06405583 0.04771267 -212.39895 0 1233700 -212.39895 -212.39895 -0.055280926 -0.045654889 -0.0083295138 -0.11185837 -212.39895 0 1233800 -212.39895 -212.39895 0.011011273 0.040429593 0.02407516 -0.031470934 -212.39895 0 1233900 -212.39895 -212.39895 -0.011207358 -0.013141211 -0.032729266 0.012248401 -212.39895 0 1234000 -212.39895 -212.39895 0.0083843907 -0.0054076996 0.0070861295 0.023474742 -212.39895 0 1234100 -212.39895 -212.39895 0.000531374 0.00074790767 0.0033315065 -0.0024852922 -212.39895 0 1234200 -212.39895 -212.39895 -7.0547944e-06 -1.1787877e-05 -8.1968894e-06 -1.1796165e-06 -212.39895 0 1234300 -212.39895 -212.39895 1.7824934e-09 -2.966071e-07 -1.1459213e-08 3.134138e-07 -212.39895 0 1234387 -212.39895 -212.39895 6.943635e-09 -8.7537671e-09 -9.6107019e-09 3.9195374e-08 -212.39895 0 Loop time of 38.5769 on 1 procs for 1248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398491442 -212.398953067 -212.398953067 Force two-norm initial, final = 0.403484 1.85923e-10 Force max component initial, final = 0.299563 1.22743e-10 Final line search alpha, max atom move = 1 1.22743e-10 Iterations, force evaluations = 1248 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.601 | 35.601 | 35.601 | 0.0 | 92.29 Neigh | 0.61683 | 0.61683 | 0.61683 | 0.0 | 1.60 Comm | 0.59847 | 0.59847 | 0.59847 | 0.0 | 1.55 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.043562 | 0.043562 | 0.043562 | 0.0 | 0.11 Other | | 1.716 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1234387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234387 -212.36718 -212.36718 12.684304 -88.783512 53.678735 73.157688 -212.36718 0 1234400 -212.3676 -212.3676 -0.37865743 -4.1506451 16.30636 -13.291687 -212.3676 0 1234500 -212.36771 -212.36771 1.6092916 0.86388741 -0.10872226 4.0727096 -212.36771 0 1234600 -212.36771 -212.36771 -0.05170227 -0.13411449 0.30641344 -0.32740575 -212.36771 0 1234700 -212.36772 -212.36772 -0.028729008 -0.2186023 0.37477439 -0.24235911 -212.36772 0 1234800 -212.36772 -212.36772 -0.011991707 -0.0088295471 -0.0079436473 -0.019201926 -212.36772 0 1234900 -212.36772 -212.36772 -0.023635839 -0.0041506016 -0.064175305 -0.0025816108 -212.36772 0 1235000 -212.36772 -212.36772 -0.0011042431 0.00089549644 -0.0016976859 -0.0025105398 -212.36772 0 1235100 -212.36772 -212.36772 9.4939685e-05 0.0063138921 -0.0066539307 0.00062485762 -212.36772 0 1235107 -212.36772 -212.36772 -0.0040638956 -0.0069639042 -0.0065668568 0.0013390742 -212.36772 0 Loop time of 22.443 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.367175388 -212.367716602 -212.367716602 Force two-norm initial, final = 0.400751 3.04227e-05 Force max component initial, final = 0.278082 2.18217e-05 Final line search alpha, max atom move = 1 2.18217e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.506 | 20.506 | 20.506 | 0.0 | 91.37 Neigh | 0.52272 | 0.52272 | 0.52272 | 0.0 | 2.33 Comm | 0.36747 | 0.36747 | 0.36747 | 0.0 | 1.64 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.09 Modify | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.10 Other | | 1.005 | | | 4.48 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: 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 = 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 : 1235107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235107 -212.33715 -212.33715 12.991689 -78.498779 45.415903 72.057942 -212.33715 0 1235200 -212.33763 -212.33763 0.1654538 -0.51490886 -1.1783269 2.1895972 -212.33763 0 1235300 -212.33764 -212.33764 -0.006489744 -0.84090249 -0.20954439 1.0309776 -212.33764 0 1235400 -212.33764 -212.33764 0.66690993 0.74969611 0.36007685 0.89095683 -212.33764 0 1235500 -212.33764 -212.33764 0.29611736 0.29288068 0.20905466 0.38641674 -212.33764 0 1235600 -212.33764 -212.33764 0.015914844 -0.049827751 -0.095248316 0.1928206 -212.33764 0 1235700 -212.33764 -212.33764 -0.077995045 -0.11820572 -0.098611779 -0.017167641 -212.33764 0 1235800 -212.33764 -212.33764 0.00097843765 -0.02867929 -0.022145844 0.053760448 -212.33764 0 1235900 -212.33764 -212.33764 -0.020760171 -0.025630503 0.0010153852 -0.037665395 -212.33764 0 1236000 -212.33764 -212.33764 -0.0073295713 -0.024868829 0.0010680351 0.0018120799 -212.33764 0 1236008 -212.33764 -212.33764 -0.0043391866 -0.0063323189 0.0043248158 -0.011010057 -212.33764 0 Loop time of 27.7683 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 = -212.337147092 -212.337639494 -212.337639494 Force two-norm initial, final = 0.366018 5.88309e-05 Force max component initial, final = 0.24589 3.44839e-05 Final line search alpha, max atom move = 1 3.44839e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.756 | 25.756 | 25.756 | 0.0 | 92.75 Neigh | 0.37038 | 0.37038 | 0.37038 | 0.0 | 1.33 Comm | 0.36594 | 0.36594 | 0.36594 | 0.0 | 1.32 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.07 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.253 | | | 4.51 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: 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 = 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 : 1236008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236008 -212.31131 -212.31131 10.029478 -63.868463 35.73292 58.223977 -212.31131 0 1236100 -212.31165 -212.31165 -2.0227301 -3.3972046 -3.2341345 0.56314868 -212.31165 0 1236200 -212.31166 -212.31166 -0.065841574 -0.043711496 -0.18361035 0.029797123 -212.31166 0 1236300 -212.31166 -212.31166 -0.12209746 0.045358327 -0.25294231 -0.15870839 -212.31166 0 1236400 -212.31166 -212.31166 0.061107955 0.025306142 0.07857336 0.079444364 -212.31166 0 1236494 -212.31166 -212.31166 -0.00018764619 -0.00041975154 -0.0013285477 0.0011853607 -212.31166 0 Loop time of 15.1568 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 = -212.311310722 -212.31165904 -212.31165904 Force two-norm initial, final = 0.295915 8.17959e-06 Force max component initial, final = 0.20008 4.16159e-06 Final line search alpha, max atom move = 1 4.16159e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.27 | 14.27 | 14.27 | 0.0 | 94.15 Neigh | 0.28365 | 0.28365 | 0.28365 | 0.0 | 1.87 Comm | 0.2369 | 0.2369 | 0.2369 | 0.0 | 1.56 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.01 Other | | 0.3652 | | | 2.41 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: 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 = 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 : 1236494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236494 -212.29169 -212.29169 9.7200035 -46.272091 26.312463 49.119639 -212.29169 0 1236500 -212.29183 -212.29183 -1.8530764 -2.2816948 -2.2528984 -1.024636 -212.29183 0 1236600 -212.2919 -212.2919 0.28319314 0.36200648 1.1332572 -0.64568425 -212.2919 0 1236700 -212.2919 -212.2919 -0.034957064 -0.47405452 0.16188124 0.2073021 -212.2919 0 1236800 -212.2919 -212.2919 -0.042164127 -0.12591765 0.20682071 -0.20739544 -212.2919 0 1236900 -212.2919 -212.2919 -0.0082571285 -0.01866357 -0.0026441007 -0.0034637152 -212.2919 0 1237000 -212.2919 -212.2919 -0.00037920982 -0.0086243389 0.004790224 0.0026964855 -212.2919 0 1237100 -212.2919 -212.2919 3.3883358e-05 -0.00076209733 0.0003815051 0.0004822423 -212.2919 0 1237200 -212.2919 -212.2919 8.5188148e-05 3.245328e-05 0.00011181895 0.00011129222 -212.2919 0 1237251 -212.2919 -212.2919 1.4169615e-05 3.7433982e-05 2.462896e-05 -1.9554095e-05 -212.2919 0 Loop time of 23.3032 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 = -212.29169054 -212.291900608 -212.291900608 Force two-norm initial, final = 0.229168 1.6399e-07 Force max component initial, final = 0.153887 1.17305e-07 Final line search alpha, max atom move = 1 1.17305e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.476 | 21.476 | 21.476 | 0.0 | 92.16 Neigh | 0.40524 | 0.40524 | 0.40524 | 0.0 | 1.74 Comm | 0.29367 | 0.29367 | 0.29367 | 0.0 | 1.26 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.01 Other | | 1.127 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237251 -212.27987 -212.27987 6.7050913 -24.280465 15.161539 29.2342 -212.27987 0 1237300 -212.27994 -212.27994 0.74613151 0.88466721 1.3854021 -0.031674831 -212.27994 0 1237400 -212.27995 -212.27995 0.42383831 -0.52326767 0.48884708 1.3059355 -212.27995 0 1237500 -212.27995 -212.27995 0.16771621 -0.27268794 0.31934581 0.45649077 -212.27995 0 1237600 -212.27995 -212.27995 0.056175488 0.1957918 -0.13803408 0.11076875 -212.27995 0 1237700 -212.27995 -212.27995 0.17230595 0.16909813 0.18099574 0.16682398 -212.27995 0 1237800 -212.27995 -212.27995 0.0089711945 -0.0053228947 0.0072632911 0.024973187 -212.27995 0 1237900 -212.27995 -212.27995 7.260384e-05 -6.9436349e-05 -0.00011611433 0.0004033622 -212.27995 0 1238000 -212.27995 -212.27995 5.3340919e-05 7.5099733e-05 3.0285419e-05 5.4637606e-05 -212.27995 0 1238100 -212.27995 -212.27995 -3.1091464e-08 3.3261027e-07 -4.331275e-07 7.2428386e-09 -212.27995 0 1238131 -212.27995 -212.27995 5.4634431e-09 1.5090201e-09 8.2279091e-09 6.6534003e-09 -212.27995 0 Loop time of 26.9127 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.279874498 -212.279951861 -212.279951861 Force two-norm initial, final = 0.129692 4.31172e-11 Force max component initial, final = 0.0915938 2.57786e-11 Final line search alpha, max atom move = 1 2.57786e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.167 | 25.167 | 25.167 | 0.0 | 93.51 Neigh | 0.17423 | 0.17423 | 0.17423 | 0.0 | 0.65 Comm | 0.45202 | 0.45202 | 0.45202 | 0.0 | 1.68 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0019152 | 0.0019152 | 0.0019152 | 0.0 | 0.01 Other | | 1.117 | | | 4.15 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: 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 = 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 : 1238131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238131 -212.2767 -212.2767 1.3371763 -5.7677021 2.7891624 6.9900687 -212.2767 0 1238200 -212.27671 -212.27671 -0.1493644 0.030640791 0.14730128 -0.62603527 -212.27671 0 1238300 -212.27671 -212.27671 -0.22832663 -0.069190353 -0.61014139 -0.005648159 -212.27671 0 1238400 -212.27671 -212.27671 0.024581892 0.03108425 -0.015497228 0.058158654 -212.27671 0 1238500 -212.27671 -212.27671 0.0090968032 -0.020207854 0.0072272791 0.040270985 -212.27671 0 1238600 -212.27671 -212.27671 5.6640142e-05 0.00033616464 0.00046847033 -0.00063471454 -212.27671 0 1238700 -212.27671 -212.27671 5.1319045e-06 -1.6738274e-05 4.0445864e-07 3.1729529e-05 -212.27671 0 1238800 -212.27671 -212.27671 3.2005277e-06 7.0953858e-06 6.9276394e-06 -4.4214421e-06 -212.27671 0 1238900 -212.27671 -212.27671 -8.2382484e-09 -3.4364624e-08 1.8179975e-08 -8.530096e-09 -212.27671 0 1238910 -212.27671 -212.27671 5.1140977e-08 8.4278217e-08 3.6301222e-08 3.2843491e-08 -212.27671 0 Loop time of 23.7483 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.276703437 -212.276712801 -212.276712801 Force two-norm initial, final = 0.0304869 3.07329e-10 Force max component initial, final = 0.0219016 2.64072e-10 Final line search alpha, max atom move = 1 2.64072e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.546 | 22.546 | 22.546 | 0.0 | 94.94 Neigh | 0.0087428 | 0.0087428 | 0.0087428 | 0.0 | 0.04 Comm | 0.25535 | 0.25535 | 0.25535 | 0.0 | 1.08 Output | 0.020728 | 0.020728 | 0.020728 | 0.0 | 0.09 Modify | 0.0016677 | 0.0016677 | 0.0016677 | 0.0 | 0.01 Other | | 0.9158 | | | 3.86 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238910 -212.28237 -212.28237 -3.2995647 10.163157 -7.1223125 -12.939538 -212.28237 0 1239000 -212.28239 -212.28239 0.077457466 -0.22359049 0.33365776 0.12230512 -212.28239 0 1239100 -212.28239 -212.28239 0.16822011 0.044572335 0.038758572 0.42132944 -212.28239 0 1239200 -212.28239 -212.28239 0.068696815 -0.064708559 0.13003225 0.14076675 -212.28239 0 1239300 -212.28239 -212.28239 -0.025657298 -0.038928861 -0.044147487 0.0061044522 -212.28239 0 1239400 -212.28239 -212.28239 -1.0511625e-05 -0.00016219159 0.00016222196 -3.156525e-05 -212.28239 0 1239500 -212.28239 -212.28239 -2.7727138e-08 1.2951069e-07 -6.96716e-09 -2.0572494e-07 -212.28239 0 1239600 -212.28239 -212.28239 -1.3957291e-08 -2.5792805e-08 -8.5819155e-09 -7.4971512e-09 -212.28239 0 1239642 -212.28239 -212.28239 1.6570191e-09 -9.5132426e-10 4.3038398e-09 1.6185417e-09 -212.28239 0 Loop time of 22.2506 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.282372295 -212.282390285 -212.282390285 Force two-norm initial, final = 0.0569864 5.07179e-11 Force max component initial, final = 0.0405431 1.34851e-11 Final line search alpha, max atom move = 1 1.34851e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.837 | 20.837 | 20.837 | 0.0 | 93.65 Neigh | 0.05197 | 0.05197 | 0.05197 | 0.0 | 0.23 Comm | 0.40676 | 0.40676 | 0.40676 | 0.0 | 1.83 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.10 Other | | 0.9329 | | | 4.19 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: 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 : 1239642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239642 -212.29655 -212.29655 -8.9575805 27.824375 -19.688142 -35.008976 -212.29655 0 1239700 -212.29665 -212.29665 0.17989774 0.29796112 0.45134819 -0.20961609 -212.29665 0 1239800 -212.29665 -212.29665 0.14819802 0.20071454 -0.039403613 0.28328313 -212.29665 0 1239900 -212.29665 -212.29665 0.036533578 0.054663768 -0.0021265301 0.057063497 -212.29665 0 1240000 -212.29665 -212.29665 0.001616238 0.022091639 -0.025905042 0.0086621177 -212.29665 0 1240100 -212.29665 -212.29665 0.00080125087 0.0012203647 -0.00041905557 0.0016024435 -212.29665 0 1240200 -212.29665 -212.29665 3.0765704e-07 -4.48597e-08 4.6878782e-07 4.9904299e-07 -212.29665 0 1240249 -212.29665 -212.29665 -3.340317e-07 1.1560411e-07 -5.2698998e-07 -5.9070923e-07 -212.29665 0 Loop time of 18.6209 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.296548073 -212.296654119 -212.296654119 Force two-norm initial, final = 0.154746 2.91213e-09 Force max component initial, final = 0.10969 1.85087e-09 Final line search alpha, max atom move = 1 1.85087e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.353 | 17.353 | 17.353 | 0.0 | 93.19 Neigh | 0.16978 | 0.16978 | 0.16978 | 0.0 | 0.91 Comm | 0.3413 | 0.3413 | 0.3413 | 0.0 | 1.83 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.01 Other | | 0.7554 | | | 4.06 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: 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 = 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 : 1240249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240249 -212.31823 -212.31823 -10.227715 48.867376 -29.038571 -50.511951 -212.31823 0 1240300 -212.31846 -212.31846 0.55311995 -0.08613425 0.89636155 0.84913256 -212.31846 0 1240400 -212.31846 -212.31846 0.58206602 0.71856521 0.61070141 0.41693145 -212.31846 0 1240500 -212.31846 -212.31846 0.27883766 0.40043264 0.3529018 0.083178536 -212.31846 0 1240600 -212.31847 -212.31847 0.20524232 0.23175436 0.19657124 0.18740137 -212.31847 0 1240700 -212.31847 -212.31847 0.050251552 0.22213522 0.15125136 -0.22263192 -212.31847 0 1240800 -212.31847 -212.31847 -0.043666159 -0.067627754 -0.020763811 -0.042606913 -212.31847 0 1240900 -212.31847 -212.31847 -0.0048030264 -0.016768886 -0.019331513 0.021691319 -212.31847 0 1241000 -212.31847 -212.31847 0.0034640934 0.0033820125 0.0021890245 0.0048212431 -212.31847 0 1241100 -212.31847 -212.31847 1.1519309e-06 -1.1684489e-07 5.1914636e-06 -1.6188259e-06 -212.31847 0 1241200 -212.31847 -212.31847 -3.8381844e-08 -1.6392633e-07 -2.2106097e-07 2.6984177e-07 -212.31847 0 1241300 -212.31847 -212.31847 5.0260866e-09 1.6955666e-09 8.9951575e-09 4.3875356e-09 -212.31847 0 1241339 -212.31847 -212.31847 -5.7739367e-10 -6.7595808e-10 -7.7669315e-10 -2.7952979e-10 -212.31847 0 Loop time of 33.31 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.318228324 -212.318466292 -212.318466292 Force two-norm initial, final = 0.240634 4.32982e-12 Force max component initial, final = 0.158255 2.43352e-12 Final line search alpha, max atom move = 1 2.43352e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.262 | 31.262 | 31.262 | 0.0 | 93.85 Neigh | 0.18606 | 0.18606 | 0.18606 | 0.0 | 0.56 Comm | 0.47997 | 0.47997 | 0.47997 | 0.0 | 1.44 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.02274 | 0.02274 | 0.02274 | 0.0 | 0.07 Other | | 1.359 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1241339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241339 -212.34567 -212.34567 -12.604263 65.388768 -38.428523 -64.773034 -212.34567 0 1241400 -212.34605 -212.34605 -1.047694 -0.82806124 -0.08971536 -2.2253054 -212.34605 0 1241500 -212.34606 -212.34606 0.18438479 -0.07576176 0.4166947 0.21222145 -212.34606 0 1241600 -212.34606 -212.34606 0.29359277 0.45490454 -0.12602655 0.55190033 -212.34606 0 1241700 -212.34606 -212.34606 -0.046071516 -0.37074297 -0.21962162 0.45215004 -212.34606 0 1241800 -212.34606 -212.34606 0.009095329 0.0018849839 0.0017060991 0.023694904 -212.34606 0 1241900 -212.34606 -212.34606 -8.9773088e-05 1.0009247e-05 -0.00018009394 -9.9234569e-05 -212.34606 0 1242000 -212.34606 -212.34606 2.2828795e-05 3.6578301e-05 -0.00012673433 0.00015864242 -212.34606 0 1242027 -212.34606 -212.34606 9.5834316e-07 1.3311471e-05 5.4554524e-06 -1.5891893e-05 -212.34606 0 Loop time of 21.3951 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.345672796 -212.346064202 -212.346064202 Force two-norm initial, final = 0.31536 9.74462e-08 Force max component initial, final = 0.20485 4.97911e-08 Final line search alpha, max atom move = 1 4.97911e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 91.89 Neigh | 0.40906 | 0.40906 | 0.40906 | 0.0 | 1.91 Comm | 0.45814 | 0.45814 | 0.45814 | 0.0 | 2.14 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.01 Other | | 0.867 | | | 4.05 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: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1242027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242027 -212.3766 -212.3766 -14.387051 77.492092 -47.516401 -73.136845 -212.3766 0 1242100 -212.37709 -212.37709 0.67796495 -0.27175543 0.10649323 2.1991571 -212.37709 0 1242200 -212.3771 -212.3771 0.082268695 0.12087641 0.078162632 0.047767048 -212.3771 0 1242300 -212.3771 -212.3771 0.065313505 0.040042844 0.092571521 0.063326149 -212.3771 0 1242400 -212.3771 -212.3771 0.0091656948 0.0051941108 0.0095551619 0.012747812 -212.3771 0 1242500 -212.3771 -212.3771 -0.0078396256 0.018965513 -0.02904405 -0.013440339 -212.3771 0 1242600 -212.3771 -212.3771 -0.0030327912 -0.0028697627 -0.0050388512 -0.0011897598 -212.3771 0 1242700 -212.3771 -212.3771 -6.6147942e-05 -5.365812e-05 -9.109335e-05 -5.3692355e-05 -212.3771 0 1242800 -212.3771 -212.3771 2.329098e-08 1.6058232e-09 4.7502981e-08 2.0764136e-08 -212.3771 0 1242801 -212.3771 -212.3771 -1.5022184e-08 -6.7290304e-07 -6.1981318e-07 1.2476497e-06 -212.3771 0 Loop time of 24.0831 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 = -212.376599108 -212.37710425 -212.37710425 Force two-norm initial, final = 0.368576 4.85221e-09 Force max component initial, final = 0.242746 3.90874e-09 Final line search alpha, max atom move = 1 3.90874e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.44 | 22.44 | 22.44 | 0.0 | 93.18 Neigh | 0.4298 | 0.4298 | 0.4298 | 0.0 | 1.78 Comm | 0.21901 | 0.21901 | 0.21901 | 0.0 | 0.91 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.09 Other | | 0.9717 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1242801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242801 -212.40791 -212.40791 -13.65524 83.894253 -55.504844 -69.35513 -212.40791 0 1242900 -212.40843 -212.40843 0.48956654 0.57232932 1.0712595 -0.17488922 -212.40843 0 1243000 -212.40843 -212.40843 -0.04839275 -0.037226444 -0.080964795 -0.026987012 -212.40843 0 1243100 -212.40843 -212.40843 -0.0088367972 -0.010946996 -0.0014830285 -0.014080367 -212.40843 0 1243200 -212.40843 -212.40843 4.4888318e-05 0.0001777035 6.7538136e-05 -0.00011057668 -212.40843 0 1243300 -212.40843 -212.40843 5.6682534e-06 2.8668425e-06 3.5495513e-06 1.0588366e-05 -212.40843 0 1243400 -212.40843 -212.40843 1.6872045e-08 2.6571753e-09 4.2516327e-08 5.4426321e-09 -212.40843 0 1243500 -212.40843 -212.40843 2.3823822e-09 4.0077813e-09 1.9128458e-09 1.2265195e-09 -212.40843 0 1243542 -212.40843 -212.40843 -3.6560709e-10 -2.6950601e-10 -2.6150286e-10 -5.658124e-10 -212.40843 0 Loop time of 22.9908 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40791456 -212.408432422 -212.408432422 Force two-norm initial, final = 0.385733 2.97533e-12 Force max component initial, final = 0.262777 1.77245e-12 Final line search alpha, max atom move = 1 1.77245e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.575 | 21.575 | 21.575 | 0.0 | 93.84 Neigh | 0.3562 | 0.3562 | 0.3562 | 0.0 | 1.55 Comm | 0.22841 | 0.22841 | 0.22841 | 0.0 | 0.99 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.01 Other | | 0.8296 | | | 3.61 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: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243542 -212.43583 -212.43583 -11.689817 88.7068 -60.574681 -63.201571 -212.43583 0 1243600 -212.43625 -212.43625 2.9509633 4.0162228 1.7274664 3.1092008 -212.43625 0 1243700 -212.43627 -212.43627 0.56925918 1.0122885 0.85192198 -0.15643291 -212.43627 0 1243800 -212.43627 -212.43627 -0.024802821 0.22678417 -0.14178357 -0.15940906 -212.43627 0 1243900 -212.43627 -212.43627 0.012742517 0.020453579 0.013752094 0.0040218782 -212.43627 0 1244000 -212.43627 -212.43627 -0.0016461653 -0.00196896 -0.0087897619 0.0058202258 -212.43627 0 1244100 -212.43627 -212.43627 1.6323389e-05 0.00017839873 0.0002732286 -0.00040265716 -212.43627 0 1244200 -212.43627 -212.43627 1.5535001e-06 -9.7082994e-07 -1.8776371e-07 5.819094e-06 -212.43627 0 1244300 -212.43627 -212.43627 -6.4501239e-08 1.0857347e-07 -2.3923858e-07 -6.2838606e-08 -212.43627 0 1244400 -212.43627 -212.43627 -1.1090398e-09 3.4446028e-10 -3.5213635e-09 -1.5021626e-10 -212.43627 0 1244424 -212.43627 -212.43627 8.2445779e-09 1.2276034e-08 5.418542e-09 7.0391575e-09 -212.43627 0 Loop time of 27.1865 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 = -212.435830447 -212.436274968 -212.436274968 Force two-norm initial, final = 0.392696 4.76002e-11 Force max component initial, final = 0.277826 3.84303e-11 Final line search alpha, max atom move = 1 3.84303e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.044 | 25.044 | 25.044 | 0.0 | 92.12 Neigh | 0.4835 | 0.4835 | 0.4835 | 0.0 | 1.78 Comm | 0.44789 | 0.44789 | 0.44789 | 0.0 | 1.65 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.01 Other | | 1.209 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 1244424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244424 -212.45627 -212.45627 -8.8128062 84.659764 -64.812726 -46.285457 -212.45627 0 1244500 -212.45654 -212.45654 0.28421256 0.90926296 0.023700186 -0.080325459 -212.45654 0 1244600 -212.45655 -212.45655 0.39516936 -0.52881446 1.0009727 0.71334983 -212.45655 0 1244700 -212.45655 -212.45655 0.072225155 0.39521926 -0.33299414 0.15445035 -212.45655 0 1244800 -212.45655 -212.45655 -0.079369101 -0.14290768 0.0051621299 -0.10036176 -212.45655 0 1244900 -212.45655 -212.45655 -0.0017584898 -0.012239585 0.0029930335 0.0039710824 -212.45655 0 1245000 -212.45655 -212.45655 -0.0019192991 -0.00084287844 -0.0034571431 -0.0014578758 -212.45655 0 1245100 -212.45655 -212.45655 -3.0891062e-06 -4.3235144e-06 1.7520972e-06 -6.6959014e-06 -212.45655 0 1245200 -212.45655 -212.45655 -1.3858611e-06 -1.5664342e-06 -8.0019053e-07 -1.7909586e-06 -212.45655 0 1245300 -212.45655 -212.45655 -1.6976777e-08 -4.9232183e-08 2.2215908e-07 -2.2385723e-07 -212.45655 0 1245400 -212.45655 -212.45655 -1.2853196e-08 -1.1526622e-08 -4.127975e-08 1.4246785e-08 -212.45655 0 1245448 -212.45655 -212.45655 -2.1660314e-09 -2.1554625e-09 7.4402986e-10 -5.0866616e-09 -212.45655 0 Loop time of 31.5033 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.45626991 -212.456551887 -212.456551887 Force two-norm initial, final = 0.365401 1.8311e-11 Force max component initial, final = 0.265131 1.59314e-11 Final line search alpha, max atom move = 1 1.59314e-11 Iterations, force evaluations = 1024 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.465 | 29.465 | 29.465 | 0.0 | 93.53 Neigh | 0.25553 | 0.25553 | 0.25553 | 0.0 | 0.81 Comm | 0.5419 | 0.5419 | 0.5419 | 0.0 | 1.72 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.042978 | 0.042978 | 0.042978 | 0.0 | 0.14 Other | | 1.197 | | | 3.80 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: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245448 -212.46526 -212.46526 -3.2121771 75.766447 -65.106476 -20.296503 -212.46526 0 1245500 -212.46537 -212.46537 -0.55806072 -1.5381433 0.24565975 -0.38169863 -212.46537 0 1245600 -212.46537 -212.46537 0.073531636 -0.47512982 0.080132978 0.61559175 -212.46537 0 1245700 -212.46538 -212.46538 -0.069679363 -0.080743778 -0.27352817 0.14523386 -212.46538 0 1245800 -212.46538 -212.46538 -0.034094338 -0.052244508 -0.065871515 0.01583301 -212.46538 0 1245891 -212.46538 -212.46538 -0.00025907763 -9.9426075e-05 2.069051e-05 -0.00069849734 -212.46538 0 Loop time of 13.5765 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.465258772 -212.46537571 -212.46537571 Force two-norm initial, final = 0.31958 2.69223e-06 Force max component initial, final = 0.237267 2.18748e-06 Final line search alpha, max atom move = 1 2.18748e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.783 | 12.783 | 12.783 | 0.0 | 94.15 Neigh | 0.0636 | 0.0636 | 0.0636 | 0.0 | 0.47 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.98 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.5967 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1245891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245891 -212.45938 -212.45938 2.6417493 59.435425 -64.655807 13.14563 -212.45938 0 1245900 -212.45945 -212.45945 0.71227133 -0.92415071 6.271375 -3.2104103 -212.45945 0 1246000 -212.45945 -212.45945 0.56895474 0.80675846 0.47646151 0.42364426 -212.45945 0 1246100 -212.45945 -212.45945 -0.0067917647 0.23459343 -0.16370164 -0.091267078 -212.45945 0 1246200 -212.45945 -212.45945 -0.08849977 -0.082409161 -0.062745842 -0.12034431 -212.45945 0 1246300 -212.45945 -212.45945 0.00017814813 -0.00570337 0.0059700766 0.0002677378 -212.45945 0 1246400 -212.45945 -212.45945 0.0051180987 -0.00045086096 0.014349033 0.0014561238 -212.45945 0 1246500 -212.45945 -212.45945 -0.0040227191 -0.0026744257 0.0027770897 -0.012170821 -212.45945 0 1246600 -212.45945 -212.45945 -0.0036191955 -0.003003922 -0.0021179777 -0.0057356868 -212.45945 0 1246700 -212.45945 -212.45945 0.0006381597 -0.0010915206 -0.00068627134 0.0036922711 -212.45945 0 1246800 -212.45945 -212.45945 0.0013760065 0.0017560641 0.001786478 0.00058547734 -212.45945 0 1246807 -212.45945 -212.45945 0.0019928567 0.0020765223 0.0025187079 0.0013833399 -212.45945 0 Loop time of 27.8284 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 = -212.45937554 -212.459454532 -212.459454532 Force two-norm initial, final = 0.278319 1.30115e-05 Force max component initial, final = 0.202469 7.88972e-06 Final line search alpha, max atom move = 1 7.88972e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.228 | 26.228 | 26.228 | 0.0 | 94.25 Neigh | 0.10003 | 0.10003 | 0.10003 | 0.0 | 0.36 Comm | 0.33492 | 0.33492 | 0.33492 | 0.0 | 1.20 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0019886 | 0.0019886 | 0.0019886 | 0.0 | 0.01 Other | | 1.163 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1246807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246807 -212.4366 -212.4366 9.7571282 39.870702 -59.878701 49.279384 -212.4366 0 1246900 -212.43688 -212.43688 0.97683366 -0.070385493 1.607922 1.3929645 -212.43688 0 1247000 -212.43688 -212.43688 0.413896 0.57122377 0.86310773 -0.19264348 -212.43688 0 1247100 -212.43688 -212.43688 0.22273423 -0.1676184 0.60179294 0.23402814 -212.43688 0 1247200 -212.43688 -212.43688 0.0096230574 -0.019958127 0.035896934 0.012930365 -212.43688 0 1247300 -212.43688 -212.43688 3.685406e-05 -0.003504035 0.00095875221 0.002655845 -212.43688 0 1247400 -212.43688 -212.43688 -0.00029894452 2.933717e-05 0.00011621395 -0.0010423847 -212.43688 0 1247500 -212.43688 -212.43688 -5.0451748e-06 7.7690515e-06 -1.1532659e-05 -1.1371917e-05 -212.43688 0 1247600 -212.43688 -212.43688 -1.177883e-09 2.7015965e-10 -9.6479498e-10 -2.8390136e-09 -212.43688 0 1247700 -212.43688 -212.43688 -1.3031652e-10 -2.8413264e-10 7.8384675e-10 -8.9066368e-10 -212.43688 0 1247701 -212.43688 -212.43688 -1.1985997e-09 -1.4649301e-09 -2.6756276e-09 5.4475861e-10 -212.43688 0 Loop time of 27.3923 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 = -212.436601781 -212.436880777 -212.436880777 Force two-norm initial, final = 0.275471 1.07406e-11 Force max component initial, final = 0.187513 8.38143e-12 Final line search alpha, max atom move = 1 8.38143e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.578 | 25.578 | 25.578 | 0.0 | 93.38 Neigh | 0.2553 | 0.2553 | 0.2553 | 0.0 | 0.93 Comm | 0.41404 | 0.41404 | 0.41404 | 0.0 | 1.51 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.01 Other | | 1.143 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1247701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247701 -212.39669 -212.39669 18.296772 15.328872 -54.38865 93.950095 -212.39669 0 1247800 -212.39745 -212.39745 1.2085604 0.25097765 2.0674401 1.3072636 -212.39745 0 1247900 -212.39747 -212.39747 -0.19890757 -0.031104733 -0.32935746 -0.23626053 -212.39747 0 1248000 -212.39747 -212.39747 -0.17524353 -0.45220274 0.056236091 -0.12976392 -212.39747 0 1248100 -212.39747 -212.39747 0.018926714 0.046592235 0.0027067409 0.007481167 -212.39747 0 1248200 -212.39747 -212.39747 -0.0010393257 -0.0057530967 0.0011024622 0.0015326575 -212.39747 0 1248300 -212.39747 -212.39747 -1.3971146e-05 2.7254155e-05 -4.7496233e-05 -2.1671359e-05 -212.39747 0 1248400 -212.39747 -212.39747 -1.2399698e-06 1.8957382e-06 -1.359409e-06 -4.2562387e-06 -212.39747 0 1248500 -212.39747 -212.39747 -4.6234823e-09 2.4100026e-08 -2.0480025e-08 -1.7490449e-08 -212.39747 0 1248600 -212.39747 -212.39747 -3.7697551e-11 -7.1556228e-10 -2.4695416e-09 3.0720112e-09 -212.39747 0 1248617 -212.39747 -212.39747 4.6004477e-10 5.259422e-10 6.2602262e-10 2.281695e-10 -212.39747 0 Loop time of 28.0953 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 = -212.396685022 -212.397469603 -212.397469603 Force two-norm initial, final = 0.349129 2.902e-12 Force max component initial, final = 0.294227 1.96114e-12 Final line search alpha, max atom move = 1 1.96114e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.221 | 26.221 | 26.221 | 0.0 | 93.33 Neigh | 0.45915 | 0.45915 | 0.45915 | 0.0 | 1.63 Comm | 0.31927 | 0.31927 | 0.31927 | 0.0 | 1.14 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.08 Other | | 1.073 | | | 3.82 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: 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 = 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 : 1248617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248617 -212.34147 -212.34147 23.900436 -10.353117 -47.413875 129.4683 -212.34147 0 1248700 -212.34291 -212.34291 1.5251261 3.2042948 -0.72201324 2.0930968 -212.34291 0 1248800 -212.34295 -212.34295 0.69876075 0.16117614 1.4900643 0.4450418 -212.34295 0 1248900 -212.34295 -212.34295 0.19575187 0.25518989 0.083019388 0.24904633 -212.34295 0 1249000 -212.34295 -212.34295 0.038756947 0.07014477 0.0320525 0.014073571 -212.34295 0 1249100 -212.34295 -212.34295 -0.0112543 0.0033600767 0.023197168 -0.060320144 -212.34295 0 1249200 -212.34295 -212.34295 -0.0023297215 -0.0035641894 -0.011374962 0.0079499872 -212.34295 0 1249300 -212.34295 -212.34295 0.0007593399 0.00087500289 0.0013505454 5.2471459e-05 -212.34295 0 1249326 -212.34295 -212.34295 7.2008283e-06 -0.00077242735 0.00068826525 0.00010576459 -212.34295 0 Loop time of 21.9233 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.34147055 -212.342949674 -212.342949674 Force two-norm initial, final = 0.441941 3.35204e-06 Force max component initial, final = 0.405506 2.41987e-06 Final line search alpha, max atom move = 1 2.41987e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.248 | 20.248 | 20.248 | 0.0 | 92.36 Neigh | 0.3294 | 0.3294 | 0.3294 | 0.0 | 1.50 Comm | 0.31122 | 0.31122 | 0.31122 | 0.0 | 1.42 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.01 Other | | 1.033 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1249326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249326 -212.27426 -212.27426 29.097156 -30.339923 -39.273466 156.90486 -212.27426 0 1249400 -212.27637 -212.27637 0.60729172 0.73477696 -0.39462102 1.4817192 -212.27637 0 1249500 -212.27642 -212.27642 0.26920353 0.96762106 -0.50036378 0.3403533 -212.27642 0 1249600 -212.27642 -212.27642 0.17057645 -0.35061937 0.69828458 0.16406414 -212.27642 0 1249700 -212.27642 -212.27642 0.32354583 0.57981619 0.36580405 0.025017257 -212.27642 0 1249800 -212.27642 -212.27642 0.014080014 0.03774284 0.036826771 -0.03232957 -212.27642 0 1249900 -212.27642 -212.27642 -0.0094768199 -0.0025625164 -0.097792533 0.07192459 -212.27642 0 1250000 -212.27642 -212.27642 -0.0078478242 -0.032720518 -0.03045003 0.039627076 -212.27642 0 1250100 -212.27642 -212.27642 -0.0076991157 -0.013201208 -0.012992053 0.0030959144 -212.27642 0 1250200 -212.27642 -212.27642 -0.0064890565 -0.010730496 -0.012766276 0.0040296027 -212.27642 0 1250300 -212.27642 -212.27642 -0.00040956794 0.00028035182 0.00070253512 -0.0022115908 -212.27642 0 1250400 -212.27642 -212.27642 9.7356348e-06 1.0931376e-05 8.7360025e-06 9.5395262e-06 -212.27642 0 1250500 -212.27642 -212.27642 -3.8718443e-09 4.5927613e-08 -4.348415e-08 -1.4058996e-08 -212.27642 0 1250533 -212.27642 -212.27642 1.1426204e-08 4.3315768e-09 1.3394373e-08 1.6552662e-08 -212.27642 0 Loop time of 37.4738 on 1 procs for 1207 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.274259546 -212.276417098 -212.276417098 Force two-norm initial, final = 0.526772 7.10694e-11 Force max component initial, final = 0.491519 5.18406e-11 Final line search alpha, max atom move = 1 5.18406e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.711 | 34.711 | 34.711 | 0.0 | 92.63 Neigh | 0.68995 | 0.68995 | 0.68995 | 0.0 | 1.84 Comm | 0.4711 | 0.4711 | 0.4711 | 0.0 | 1.26 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0027189 | 0.0027189 | 0.0027189 | 0.0 | 0.01 Other | | 1.599 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 82 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 : 1250533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250533 -212.19936 -212.19936 32.847145 -49.766996 -31.043839 179.35227 -212.19936 0 1250600 -212.20202 -212.20202 -1.2440981 -3.6320681 -4.3464919 4.2462657 -212.20202 0 1250700 -212.20206 -212.20206 -0.54045802 -0.4799747 -0.099994306 -1.0414051 -212.20206 0 1250800 -212.20206 -212.20206 -0.2712196 -0.63407705 -0.34518325 0.16560151 -212.20206 0 1250900 -212.20206 -212.20206 0.050289273 -0.0064039834 0.076214283 0.081057521 -212.20206 0 1251000 -212.20206 -212.20206 -0.00031725251 -0.0093050624 -0.027167163 0.035520468 -212.20206 0 1251100 -212.20206 -212.20206 0.00095594069 -0.00066178959 -0.0013221154 0.0048517271 -212.20206 0 1251200 -212.20206 -212.20206 9.1909435e-05 5.0855517e-05 0.00012525087 9.9621922e-05 -212.20206 0 1251300 -212.20206 -212.20206 -2.4487737e-07 5.8756036e-07 5.9763382e-07 -1.9198263e-06 -212.20206 0 1251325 -212.20206 -212.20206 7.1958964e-10 8.9020563e-09 6.3124876e-09 -1.3055775e-08 -212.20206 0 Loop time of 24.5781 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 = -212.199358131 -212.202061805 -212.202061805 Force two-norm initial, final = 0.603786 9.85848e-11 Force max component initial, final = 0.561951 4.08967e-11 Final line search alpha, max atom move = 1 4.08967e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.4 | 22.4 | 22.4 | 0.0 | 91.14 Neigh | 0.53528 | 0.53528 | 0.53528 | 0.0 | 2.18 Comm | 0.5438 | 0.5438 | 0.5438 | 0.0 | 2.21 Output | 0.020735 | 0.020735 | 0.020735 | 0.0 | 0.08 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.01 Other | | 1.076 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1251325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251325 -212.12107 -212.12107 35.197763 -62.744558 -24.452202 192.79005 -212.12107 0 1251400 -212.12393 -212.12393 -0.1398847 -6.1257104 -1.6589263 7.3649826 -212.12393 0 1251500 -212.12405 -212.12405 0.32657963 0.86123839 0.29607237 -0.17757187 -212.12405 0 1251600 -212.12405 -212.12405 0.093740591 0.058512864 0.24241851 -0.019709606 -212.12405 0 1251700 -212.12405 -212.12405 -0.018752696 -0.053981982 0.032367966 -0.034644073 -212.12405 0 1251800 -212.12405 -212.12405 -0.0089299536 0.017204198 0.0086365304 -0.052630589 -212.12405 0 1251900 -212.12405 -212.12405 -0.00066839366 0.002079867 -0.0015035405 -0.0025815075 -212.12405 0 1252000 -212.12405 -212.12405 -0.00019840154 5.2325393e-05 -0.00012182728 -0.00052570272 -212.12405 0 1252021 -212.12405 -212.12405 -0.00018336262 -0.00021169565 -0.00037236591 3.3973681e-05 -212.12405 0 Loop time of 22.3555 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 = -212.121069979 -212.124052461 -212.124052461 Force two-norm initial, final = 0.652908 2.77122e-06 Force max component initial, final = 0.604194 1.16725e-06 Final line search alpha, max atom move = 1 1.16725e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.918 | 19.918 | 19.918 | 0.0 | 89.10 Neigh | 1.1421 | 1.1421 | 1.1421 | 0.0 | 5.11 Comm | 0.29137 | 0.29137 | 0.29137 | 0.0 | 1.30 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.01 Other | | 1.002 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 150 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 : 1252021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252021 -212.04332 -212.04332 33.122549 -74.231699 -19.028068 192.62741 -212.04332 0 1252100 -212.04618 -212.04618 -0.35061954 -0.47747723 -0.77567753 0.20129613 -212.04618 0 1252200 -212.04624 -212.04624 -0.35659311 -0.19676545 -1.1419823 0.26896844 -212.04624 0 1252300 -212.04624 -212.04624 0.014643807 0.012470575 0.02311958 0.0083412645 -212.04624 0 1252400 -212.04624 -212.04624 -0.0020215888 0.0038444726 -0.0020307356 -0.0078785035 -212.04624 0 1252500 -212.04624 -212.04624 0.0025103896 0.0017113135 0.00082414175 0.0049957137 -212.04624 0 1252600 -212.04624 -212.04624 -0.0022032532 -0.0081536968 -0.00264305 0.0041869873 -212.04624 0 1252700 -212.04624 -212.04624 -5.1147343e-05 0.00018735574 0.00066769035 -0.0010084881 -212.04624 0 1252800 -212.04624 -212.04624 -0.0010926969 -0.001558028 -0.00055281758 -0.0011672451 -212.04624 0 1252900 -212.04624 -212.04624 -1.6154551e-06 -1.0365265e-06 -1.1254314e-06 -2.6844074e-06 -212.04624 0 1253000 -212.04624 -212.04624 3.3220091e-09 1.473792e-08 -5.9729977e-09 1.2011047e-09 -212.04624 0 1253100 -212.04624 -212.04624 6.3648387e-10 1.3485968e-09 2.597153e-10 3.0113952e-10 -212.04624 0 1253131 -212.04624 -212.04624 2.800689e-10 4.9250196e-10 1.243095e-09 -8.9539025e-10 -212.04624 0 Loop time of 34.5232 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 = -212.043315894 -212.046243736 -212.046243736 Force two-norm initial, final = 0.662556 5.43432e-12 Force max component initial, final = 0.603838 3.89757e-12 Final line search alpha, max atom move = 1 3.89757e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.745 | 31.745 | 31.745 | 0.0 | 91.95 Neigh | 0.83219 | 0.83219 | 0.83219 | 0.0 | 2.41 Comm | 0.55842 | 0.55842 | 0.55842 | 0.0 | 1.62 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.01 Other | | 1.385 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1253131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253131 -212.06618 -212.06618 -5.6963507 2.2446572 27.019824 -46.353533 -212.06618 0 1253200 -212.06636 -212.06636 0.033203392 0.16989114 -0.41498767 0.3447067 -212.06636 0 1253300 -212.06637 -212.06637 -0.024764801 0.032198509 -0.12408402 0.01759111 -212.06637 0 1253400 -212.06637 -212.06637 0.080217603 0.17978153 -0.038018857 0.098890133 -212.06637 0 1253500 -212.06637 -212.06637 0.0611581 -0.032216883 0.14141333 0.074277849 -212.06637 0 1253600 -212.06637 -212.06637 0.00037777185 0.0044122069 -0.0010960484 -0.0021828429 -212.06637 0 1253700 -212.06637 -212.06637 0.00011871051 0.0012184085 -0.00050147352 -0.00036080339 -212.06637 0 1253800 -212.06637 -212.06637 4.5996387e-06 6.8504739e-05 -0.00010006316 4.535734e-05 -212.06637 0 1253900 -212.06637 -212.06637 2.4982158e-08 -2.5718065e-07 -3.2818924e-07 6.6031636e-07 -212.06637 0 1254000 -212.06637 -212.06637 -1.8284242e-09 1.6243609e-09 -2.5251472e-09 -4.5844864e-09 -212.06637 0 1254100 -212.06637 -212.06637 8.0921585e-10 6.4576438e-10 1.4259428e-09 3.5594034e-10 -212.06637 0 1254122 -212.06637 -212.06637 -3.007993e-09 -3.7305967e-09 -2.9498821e-09 -2.3435001e-09 -212.06637 0 Loop time of 30.3485 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.066181729 -212.066366112 -212.066366112 Force two-norm initial, final = 0.171343 1.72999e-11 Force max component initial, final = 0.145343 1.16969e-11 Final line search alpha, max atom move = 1 1.16969e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.565 | 28.565 | 28.565 | 0.0 | 94.12 Neigh | 0.1855 | 0.1855 | 0.1855 | 0.0 | 0.61 Comm | 0.35604 | 0.35604 | 0.35604 | 0.0 | 1.17 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.018755 | 0.018755 | 0.018755 | 0.0 | 0.06 Other | | 1.222 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254122 -211.99172 -211.99172 30.288046 -78.485965 -10.629544 179.97965 -211.99172 0 1254200 -211.99416 -211.99416 -1.0924914 0.65314483 -0.73370598 -3.1969131 -211.99416 0 1254300 -211.99423 -211.99423 0.037021703 -0.1637627 0.062417962 0.21240985 -211.99423 0 1254400 -211.99423 -211.99423 -0.019966915 -0.021258931 -0.093062232 0.054420417 -211.99423 0 1254500 -211.99423 -211.99423 0.0058720875 -0.0083732453 -0.0058536021 0.03184311 -211.99423 0 1254600 -211.99423 -211.99423 4.8848092e-06 3.479252e-05 2.5269949e-05 -4.5408041e-05 -211.99423 0 1254700 -211.99423 -211.99423 -5.5064632e-08 4.7843732e-06 -2.8191894e-06 -2.1303777e-06 -211.99423 0 1254800 -211.99423 -211.99423 -1.1296257e-08 -2.2652404e-08 -8.606598e-09 -2.6297674e-09 -211.99423 0 1254900 -211.99423 -211.99423 2.6354689e-09 3.1921409e-09 8.2107005e-10 3.8931958e-09 -211.99423 0 1254968 -211.99423 -211.99423 -6.7454603e-09 -7.6525184e-09 -7.1046057e-09 -5.4792567e-09 -211.99423 0 Loop time of 26.3621 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.991723411 -211.994228532 -211.994228532 Force two-norm initial, final = 0.628043 3.79148e-11 Force max component initial, final = 0.564301 2.40057e-11 Final line search alpha, max atom move = 1 2.40057e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.343 | 24.343 | 24.343 | 0.0 | 92.34 Neigh | 0.56157 | 0.56157 | 0.56157 | 0.0 | 2.13 Comm | 0.427 | 0.427 | 0.427 | 0.0 | 1.62 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 0.01 Other | | 1.028 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1254968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254968 -211.92608 -211.92608 28.83552 -73.141128 -7.6857081 167.3334 -211.92608 0 1255000 -211.92801 -211.92801 1.9950676 0.68253806 3.2836421 2.0190226 -211.92801 0 1255100 -211.92817 -211.92817 -0.578658 -0.19726066 -2.3062476 0.76753429 -211.92817 0 1255200 -211.92817 -211.92817 0.16745078 -0.0074082654 0.20653514 0.30322548 -211.92817 0 1255300 -211.92818 -211.92818 0.24608682 0.41863889 0.52199648 -0.20237492 -211.92818 0 1255400 -211.92818 -211.92818 -0.0071117914 -0.010188013 -0.0075554416 -0.0035919193 -211.92818 0 1255500 -211.92818 -211.92818 -0.018036938 -0.015952045 -0.018366436 -0.019792334 -211.92818 0 1255600 -211.92818 -211.92818 0.00060932126 0.00044893273 0.00044259994 0.00093643112 -211.92818 0 1255700 -211.92818 -211.92818 2.5558387e-06 2.798545e-05 -1.9557535e-05 -7.6039901e-07 -211.92818 0 1255800 -211.92818 -211.92818 -1.1070555e-08 3.8648031e-09 6.8334595e-08 -1.0541106e-07 -211.92818 0 1255838 -211.92818 -211.92818 -9.556436e-09 -5.0642815e-08 1.0799037e-08 1.117447e-08 -211.92818 0 Loop time of 27.1558 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 = -211.926077594 -211.928175524 -211.928175524 Force two-norm initial, final = 0.583667 1.67607e-10 Force max component initial, final = 0.524773 1.58895e-10 Final line search alpha, max atom move = 1 1.58895e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.026 | 25.026 | 25.026 | 0.0 | 92.16 Neigh | 0.63507 | 0.63507 | 0.63507 | 0.0 | 2.34 Comm | 0.35124 | 0.35124 | 0.35124 | 0.0 | 1.29 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.01 Other | | 1.141 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1255838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255838 -211.86885 -211.86885 25.530248 -67.102387 -5.081186 148.77432 -211.86885 0 1255900 -211.87041 -211.87041 0.41624384 -1.155141 1.3445794 1.0592931 -211.87041 0 1256000 -211.87046 -211.87046 -0.41995045 -0.67611371 -0.022019256 -0.56171839 -211.87046 0 1256100 -211.87046 -211.87046 0.034428484 0.018214389 0.053514732 0.031556331 -211.87046 0 1256200 -211.87046 -211.87046 -0.0473692 -0.058151441 -0.094675362 0.010719203 -211.87046 0 1256300 -211.87046 -211.87046 -0.0026433026 -0.0026383155 -0.0031713359 -0.0021202563 -211.87046 0 1256400 -211.87046 -211.87046 0.00010652669 -0.00030529163 0.0012925431 -0.00066767141 -211.87046 0 1256500 -211.87046 -211.87046 0.00018607116 6.7054126e-05 0.00026263263 0.00022852672 -211.87046 0 1256600 -211.87046 -211.87046 9.1288712e-07 1.6429515e-05 -1.4680001e-05 9.8914693e-07 -211.87046 0 1256700 -211.87046 -211.87046 -7.951052e-09 -1.1298095e-08 5.6473972e-09 -1.8202458e-08 -211.87046 0 1256776 -211.87046 -211.87046 -1.0533672e-10 2.3634869e-10 2.6646934e-10 -8.188282e-10 -211.87046 0 Loop time of 29.1166 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.868849078 -211.870459249 -211.870459249 Force two-norm initial, final = 0.521083 5.61554e-12 Force max component initial, final = 0.466672 2.56812e-12 Final line search alpha, max atom move = 1 2.56812e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.012 | 27.012 | 27.012 | 0.0 | 92.77 Neigh | 0.52297 | 0.52297 | 0.52297 | 0.0 | 1.80 Comm | 0.43388 | 0.43388 | 0.43388 | 0.0 | 1.49 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 0.01 Other | | 1.145 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1256776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256776 -211.82181 -211.82181 21.644895 -54.955182 -1.7981211 121.68799 -211.82181 0 1256800 -211.82276 -211.82276 0.050544307 -1.1260254 3.6500202 -2.3723619 -211.82276 0 1256900 -211.82289 -211.82289 -0.41957763 -0.40431073 -0.43293223 -0.42148992 -211.82289 0 1257000 -211.8229 -211.8229 0.10333288 0.12436609 0.087529749 0.098102814 -211.8229 0 1257100 -211.8229 -211.8229 0.39216149 0.36513679 0.67278289 0.13856478 -211.8229 0 1257200 -211.8229 -211.8229 0.02773775 0.037436135 0.0087626035 0.037014512 -211.8229 0 1257300 -211.8229 -211.8229 -0.014126752 -0.017227512 -0.026863497 0.0017107522 -211.8229 0 1257400 -211.8229 -211.8229 0.020114509 0.030130494 0.032207732 -0.0019946992 -211.8229 0 1257500 -211.8229 -211.8229 0.0055487905 0.01031839 -0.0025486258 0.0088766076 -211.8229 0 1257600 -211.8229 -211.8229 0.0032005041 0.009468587 -0.0035932048 0.0037261301 -211.8229 0 1257604 -211.8229 -211.8229 0.0026454149 0.0073690172 -0.0031555955 0.0037228229 -211.8229 0 Loop time of 25.6605 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.821809319 -211.822902368 -211.822902368 Force two-norm initial, final = 0.426332 2.90929e-05 Force max component initial, final = 0.381787 2.31278e-05 Final line search alpha, max atom move = 1 2.31278e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.817 | 23.817 | 23.817 | 0.0 | 92.82 Neigh | 0.48292 | 0.48292 | 0.48292 | 0.0 | 1.88 Comm | 0.37986 | 0.37986 | 0.37986 | 0.0 | 1.48 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.01 Other | | 0.9787 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1257604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257604 -211.78615 -211.78615 17.483293 -40.084481 -1.9497969 94.484158 -211.78615 0 1257700 -211.78678 -211.78678 0.42009341 -0.85317038 0.22878128 1.8846693 -211.78678 0 1257800 -211.78679 -211.78679 0.054940524 0.060587275 -0.0023905644 0.10662486 -211.78679 0 1257900 -211.78679 -211.78679 0.029479754 0.0026824638 -0.039616473 0.12537327 -211.78679 0 1257973 -211.78679 -211.78679 -0.0029156457 -0.0031369073 -0.003957741 -0.0016522888 -211.78679 0 Loop time of 11.6214 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.786151853 -211.78678883 -211.78678883 Force two-norm initial, final = 0.327683 2.45708e-05 Force max component initial, final = 0.29649 1.24205e-05 Final line search alpha, max atom move = 1 1.24205e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 91.23 Neigh | 0.27215 | 0.27215 | 0.27215 | 0.0 | 2.34 Comm | 0.14685 | 0.14685 | 0.14685 | 0.0 | 1.26 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.5998 | | | 5.16 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: 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 = 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 : 1257973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257973 -211.76265 -211.76265 9.8130192 -28.158796 -1.7433146 59.341168 -211.76265 0 1258000 -211.7629 -211.7629 2.9928045 10.406938 9.5580189 -10.986543 -211.7629 0 1258100 -211.76293 -211.76293 0.7132254 0.52732192 0.58221657 1.0301377 -211.76293 0 1258200 -211.76293 -211.76293 0.16143082 0.30203907 0.24370863 -0.061455253 -211.76293 0 1258300 -211.76293 -211.76293 0.23167107 0.26452735 0.32295122 0.10753465 -211.76293 0 1258400 -211.76293 -211.76293 0.051709128 0.32577284 -0.15408808 -0.016557379 -211.76293 0 1258500 -211.76293 -211.76293 -0.0024114677 -0.0027604633 0.00059195179 -0.0050658917 -211.76293 0 1258600 -211.76293 -211.76293 -0.0004686789 -0.0085335976 0.0023524869 0.004775074 -211.76293 0 1258700 -211.76293 -211.76293 0.00062071052 0.0026593573 -0.0011178061 0.00032058042 -211.76293 0 1258767 -211.76293 -211.76293 1.1622978e-08 1.8056253e-07 -1.0467504e-07 -4.1018551e-08 -211.76293 0 Loop time of 24.4005 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.762654515 -211.762927951 -211.762927951 Force two-norm initial, final = 0.210033 6.66026e-09 Force max component initial, final = 0.186239 1.29893e-09 Final line search alpha, max atom move = 0.5 6.49466e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.689 | 22.689 | 22.689 | 0.0 | 92.99 Neigh | 0.35644 | 0.35644 | 0.35644 | 0.0 | 1.46 Comm | 0.29637 | 0.29637 | 0.29637 | 0.0 | 1.21 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.09 Other | | 1.036 | | | 4.25 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: 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 : 1258767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258767 -211.75174 -211.75174 2.7390146 -14.972543 -2.3530292 25.542616 -211.75174 0 1258800 -211.7518 -211.7518 1.2273492 1.0356353 1.1223686 1.5240437 -211.7518 0 1258900 -211.7518 -211.7518 0.52776938 0.56496813 0.22439537 0.79394462 -211.7518 0 1259000 -211.7518 -211.7518 0.32278597 0.34791228 0.41257549 0.20787016 -211.7518 0 1259100 -211.7518 -211.7518 0.24920476 0.38385372 0.19129319 0.17246738 -211.7518 0 1259200 -211.7518 -211.7518 0.043259475 0.18056033 0.077894624 -0.12867654 -211.7518 0 1259300 -211.7518 -211.7518 -0.014795532 -0.02016508 -0.021273563 -0.0029479523 -211.7518 0 1259400 -211.7518 -211.7518 0.003848477 0.0033838463 0.0058283961 0.0023331885 -211.7518 0 1259500 -211.7518 -211.7518 -0.0002852052 0.00018627166 -0.00066117648 -0.0003807108 -211.7518 0 1259530 -211.7518 -211.7518 2.5548619e-07 -2.5268158e-05 2.4946566e-05 1.0880506e-06 -211.7518 0 Loop time of 23.1858 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.751743243 -211.751804043 -211.751804043 Force two-norm initial, final = 0.095189 3.37479e-07 Force max component initial, final = 0.0801712 7.93152e-08 Final line search alpha, max atom move = 0.5 3.96576e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.778 | 21.778 | 21.778 | 0.0 | 93.93 Neigh | 0.094322 | 0.094322 | 0.094322 | 0.0 | 0.41 Comm | 0.33559 | 0.33559 | 0.33559 | 0.0 | 1.45 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.10 Other | | 0.9551 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1259530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259530 -211.75362 -211.75362 -3.216005 -1.7289016 -1.1401051 -6.7790084 -211.75362 0 1259600 -211.75363 -211.75363 -0.086899194 -0.11479567 -0.085745271 -0.06015664 -211.75363 0 1259700 -211.75363 -211.75363 -0.010624735 -0.015774487 0.028969467 -0.045069185 -211.75363 0 1259800 -211.75363 -211.75363 -0.042144815 -0.013329336 -0.050104931 -0.063000177 -211.75363 0 1259900 -211.75363 -211.75363 -0.0019263523 -0.00055782845 -0.00071374431 -0.0045074841 -211.75363 0 1260000 -211.75363 -211.75363 -4.0899958e-05 -2.2793329e-05 0.00012703993 -0.00022694648 -211.75363 0 1260100 -211.75363 -211.75363 -6.6463903e-07 -1.8343631e-07 -7.9500118e-07 -1.0154796e-06 -211.75363 0 1260120 -211.75363 -211.75363 1.413552e-06 5.4008535e-06 3.2081734e-06 -4.3683708e-06 -211.75363 0 Loop time of 17.9683 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 = -211.753620807 -211.753627731 -211.753627731 Force two-norm initial, final = 0.023197 2.40937e-08 Force max component initial, final = 0.021278 1.6952e-08 Final line search alpha, max atom move = 1 1.6952e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.696 | 16.696 | 16.696 | 0.0 | 92.92 Neigh | 0.046495 | 0.046495 | 0.046495 | 0.0 | 0.26 Comm | 0.26597 | 0.26597 | 0.26597 | 0.0 | 1.48 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.9588 | | | 5.34 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: 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 : 1260120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260120 -211.76829 -211.76829 -5.6200516 16.784293 1.0557296 -34.700177 -211.76829 0 1260200 -211.76839 -211.76839 0.18688147 0.25748126 -0.15390939 0.45707254 -211.76839 0 1260300 -211.76839 -211.76839 0.018589152 0.055922208 0.074369683 -0.074524437 -211.76839 0 1260400 -211.76839 -211.76839 -0.0034154612 -0.021974216 0.11802666 -0.10629883 -211.76839 0 1260500 -211.76839 -211.76839 -0.028279784 -0.038842174 -0.020851396 -0.025145781 -211.76839 0 1260538 -211.76839 -211.76839 -0.0021607983 -0.00017847285 -0.0041285107 -0.0021754114 -211.76839 0 Loop time of 12.8259 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.76828564 -211.768386675 -211.768386675 Force two-norm initial, final = 0.123454 1.54383e-05 Force max component initial, final = 0.108915 1.2958e-05 Final line search alpha, max atom move = 1 1.2958e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 94.07 Neigh | 0.037781 | 0.037781 | 0.037781 | 0.0 | 0.29 Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 1.34 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.021325 | 0.021325 | 0.021325 | 0.0 | 0.17 Other | | 0.5295 | | | 4.13 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260538 -211.79532 -211.79532 -11.573869 31.112663 1.4624744 -67.296745 -211.79532 0 1260600 -211.79566 -211.79566 -0.33512844 -0.18895738 0.15053345 -0.96696139 -211.79566 0 1260700 -211.79567 -211.79567 0.04320746 0.26005479 0.21652553 -0.34695794 -211.79567 0 1260800 -211.79567 -211.79567 0.10101548 0.30422483 -0.096025984 0.094847578 -211.79567 0 1260900 -211.79567 -211.79567 -0.096236436 -0.035383739 -0.06587739 -0.18744818 -211.79567 0 1261000 -211.79567 -211.79567 0.0069378165 0.061882387 0.0013709014 -0.042439839 -211.79567 0 1261097 -211.79567 -211.79567 -0.00018703888 0.0060707875 0.001841602 -0.0084735061 -211.79567 0 Loop time of 17.3566 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.795324089 -211.79567403 -211.79567403 Force two-norm initial, final = 0.236885 3.4523e-05 Force max component initial, final = 0.211217 2.65963e-05 Final line search alpha, max atom move = 1 2.65963e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.872 | 15.872 | 15.872 | 0.0 | 91.44 Neigh | 0.41089 | 0.41089 | 0.41089 | 0.0 | 2.37 Comm | 0.28369 | 0.28369 | 0.28369 | 0.0 | 1.63 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.01 Other | | 0.789 | | | 4.55 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: 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 = 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 : 1261097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261097 -211.83423 -211.83423 -18.774449 42.148218 1.4649262 -99.93649 -211.83423 0 1261100 -211.83435 -211.83435 1.0243173 -48.432207 53.41501 -1.9098506 -211.83435 0 1261200 -211.83494 -211.83494 1.5039636 2.162902 0.23888438 2.1101045 -211.83494 0 1261300 -211.83496 -211.83496 0.017788115 -0.085632954 -0.49191169 0.63090899 -211.83496 0 1261400 -211.83496 -211.83496 0.51415089 0.41310365 0.25136408 0.87798494 -211.83496 0 1261500 -211.83496 -211.83496 -0.057865402 -0.0063514869 -0.067501809 -0.099742909 -211.83496 0 1261600 -211.83496 -211.83496 0.02018165 -0.0022334218 -0.038321242 0.10109961 -211.83496 0 1261700 -211.83496 -211.83496 0.0009090119 0.0049795339 0.031341941 -0.033594439 -211.83496 0 1261800 -211.83496 -211.83496 0.0012914902 -0.0012697115 0.00097968243 0.0041644996 -211.83496 0 1261887 -211.83496 -211.83496 -1.2176063e-05 -1.1711112e-05 -1.2046678e-05 -1.2770399e-05 -211.83496 0 Loop time of 24.6945 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.834232771 -211.834964541 -211.834964541 Force two-norm initial, final = 0.346208 1.16455e-07 Force max component initial, final = 0.313629 4.00802e-08 Final line search alpha, max atom move = 1 4.00802e-08 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.631 | 22.631 | 22.631 | 0.0 | 91.64 Neigh | 0.74834 | 0.74834 | 0.74834 | 0.0 | 3.03 Comm | 0.3498 | 0.3498 | 0.3498 | 0.0 | 1.42 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.01 Other | | 0.9634 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261887 -211.88413 -211.88413 -21.953037 55.020982 2.8775998 -123.75769 -211.88413 0 1261900 -211.88507 -211.88507 1.6787856 10.374196 -0.44411443 -4.8937245 -211.88507 0 1262000 -211.8853 -211.8853 -1.2454161 -0.87876253 -3.1113693 0.25388358 -211.8853 0 1262100 -211.88531 -211.88531 -0.033104163 0.0064605736 0.0019378921 -0.10771095 -211.88531 0 1262200 -211.88531 -211.88531 -0.081258552 -0.10437961 -0.043987054 -0.095408992 -211.88531 0 1262300 -211.88531 -211.88531 0.0083200799 0.0065040631 0.014019499 0.0044366778 -211.88531 0 1262400 -211.88531 -211.88531 0.0084156588 0.013227027 0.0096975593 0.0023223898 -211.88531 0 1262500 -211.88531 -211.88531 0.00049998703 0.0001533243 0.00031687972 0.0010297571 -211.88531 0 1262600 -211.88531 -211.88531 1.3591308e-06 -2.844498e-05 -3.6373136e-05 6.8895508e-05 -211.88531 0 1262700 -211.88531 -211.88531 8.0554229e-06 -1.3611222e-06 -8.5079853e-06 3.4035376e-05 -211.88531 0 1262800 -211.88531 -211.88531 -2.7311336e-07 -9.1825869e-07 7.3535691e-08 2.5382935e-08 -211.88531 0 1262900 -211.88531 -211.88531 -4.3592585e-07 -2.363528e-07 -5.3951992e-07 -5.3190484e-07 -211.88531 0 1262910 -211.88531 -211.88531 -3.2620365e-08 -1.153086e-07 -2.5004666e-08 4.2452174e-08 -211.88531 0 Loop time of 31.6866 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.884125196 -211.885311147 -211.885311147 Force two-norm initial, final = 0.43255 4.35526e-10 Force max component initial, final = 0.388327 3.61683e-10 Final line search alpha, max atom move = 1 3.61683e-10 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.321 | 29.321 | 29.321 | 0.0 | 92.54 Neigh | 0.39087 | 0.39087 | 0.39087 | 0.0 | 1.23 Comm | 0.5732 | 0.5732 | 0.5732 | 0.0 | 1.81 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0022271 | 0.0022271 | 0.0022271 | 0.0 | 0.01 Other | | 1.399 | | | 4.41 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: 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 : 1262910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262910 -211.94365 -211.94365 -22.453633 65.975238 8.777247 -142.11338 -211.94365 0 1263000 -211.94528 -211.94528 -0.40495817 3.5381649 -5.2681017 0.51506227 -211.94528 0 1263100 -211.9453 -211.9453 -0.1217883 0.36945767 -0.66207693 -0.072745646 -211.9453 0 1263200 -211.9453 -211.9453 -0.24076474 -0.47177984 0.19063728 -0.44115166 -211.9453 0 1263300 -211.9453 -211.9453 -0.036783198 0.2023978 -0.30702084 -0.0057265532 -211.9453 0 1263400 -211.9453 -211.9453 -0.036490968 -0.083028213 0.0088096688 -0.035254361 -211.9453 0 1263500 -211.9453 -211.9453 -0.025756014 -0.075014253 -0.010965567 0.0087117784 -211.9453 0 1263600 -211.9453 -211.9453 -0.0083562611 -0.01014222 -0.011251751 -0.0036748124 -211.9453 0 1263669 -211.9453 -211.9453 -0.00043687048 0.0041760366 -0.0014225313 -0.0040641167 -211.9453 0 Loop time of 23.854 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.943652926 -211.945302092 -211.945302092 Force two-norm initial, final = 0.50125 1.90225e-05 Force max component initial, final = 0.445841 1.30957e-05 Final line search alpha, max atom move = 1 1.30957e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.775 | 21.775 | 21.775 | 0.0 | 91.28 Neigh | 0.74504 | 0.74504 | 0.74504 | 0.0 | 3.12 Comm | 0.42082 | 0.42082 | 0.42082 | 0.0 | 1.76 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.01 Other | | 0.9111 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1263669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263669 -212.011 -212.011 -27.546364 70.193044 9.713096 -162.54523 -212.011 0 1263700 -212.01289 -212.01289 -18.206105 -14.724065 -16.657459 -23.23679 -212.01289 0 1263800 -212.01312 -212.01312 1.2716814 1.7081543 1.2215902 0.88529979 -212.01312 0 1263900 -212.01313 -212.01313 0.0075946405 -1.140915 0.051470192 1.1122287 -212.01313 0 1264000 -212.01313 -212.01313 0.65311777 0.27938177 0.94712319 0.73284835 -212.01313 0 1264100 -212.01313 -212.01313 0.00092366717 -0.0019166503 0.00043582514 0.0042518267 -212.01313 0 1264200 -212.01313 -212.01313 0.00011017469 0.0014011961 -0.00040473643 -0.00066593555 -212.01313 0 1264300 -212.01313 -212.01313 1.6065953e-05 2.4878154e-05 -0.00019301042 0.00021633013 -212.01313 0 1264309 -212.01313 -212.01313 -1.0889654e-06 1.2689456e-05 -4.1070957e-06 -1.1849256e-05 -212.01313 0 Loop time of 20.3681 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.011002327 -212.013128519 -212.013128519 Force two-norm initial, final = 0.56617 1.44362e-07 Force max component initial, final = 0.509842 3.97829e-08 Final line search alpha, max atom move = 1 3.97829e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.45 | 18.45 | 18.45 | 0.0 | 90.58 Neigh | 0.89563 | 0.89563 | 0.89563 | 0.0 | 4.40 Comm | 0.27096 | 0.27096 | 0.27096 | 0.0 | 1.33 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.04214 | 0.04214 | 0.04214 | 0.0 | 0.21 Other | | 0.7095 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1264309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264309 -212.08379 -212.08379 -29.89664 71.138783 12.62604 -173.45474 -212.08379 0 1264400 -212.08625 -212.08625 -0.96413793 -1.4604123 -8.3974342 6.9654328 -212.08625 0 1264500 -212.08626 -212.08626 -0.29766153 -0.083065009 0.23585672 -1.0457763 -212.08626 0 1264600 -212.08626 -212.08626 -0.19043834 -0.30175651 -0.082657253 -0.18690124 -212.08626 0 1264700 -212.08627 -212.08627 -0.018082916 -0.022214006 0.0044769554 -0.036511699 -212.08627 0 1264800 -212.08627 -212.08627 -0.007840813 0.015360442 -0.030770952 -0.0081119295 -212.08627 0 1264900 -212.08627 -212.08627 0.037945699 0.0074606292 0.055857552 0.050518915 -212.08627 0 1265000 -212.08627 -212.08627 -0.025216495 -0.045321327 -0.010047095 -0.020281063 -212.08627 0 1265100 -212.08627 -212.08627 -0.019895457 0.018614025 -0.025307773 -0.052992622 -212.08627 0 1265200 -212.08627 -212.08627 0.00057526307 0.01292982 -0.0073580676 -0.0038459629 -212.08627 0 1265300 -212.08627 -212.08627 -0.0032082516 -0.0052482623 -0.00054889358 -0.003827599 -212.08627 0 1265343 -212.08627 -212.08627 0.0010913643 0.0033185893 0.00019236349 -0.00023685981 -212.08627 0 Loop time of 32.0001 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 = -212.083787057 -212.086265117 -212.086265117 Force two-norm initial, final = 0.600076 1.18103e-05 Force max component initial, final = 0.543938 1.04014e-05 Final line search alpha, max atom move = 1 1.04014e-05 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.775 | 29.775 | 29.775 | 0.0 | 93.05 Neigh | 0.48613 | 0.48613 | 0.48613 | 0.0 | 1.52 Comm | 0.44367 | 0.44367 | 0.44367 | 0.0 | 1.39 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.01 Other | | 1.293 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1265343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265343 -212.15895 -212.15895 -31.674499 67.038588 14.748085 -176.81017 -212.15895 0 1265400 -212.16148 -212.16148 -1.7729769 -1.6144735 -1.8724703 -1.8319868 -212.16148 0 1265500 -212.16161 -212.16161 -0.23651412 -0.084901958 -0.12343499 -0.50120542 -212.16161 0 1265600 -212.16161 -212.16161 -0.14429798 -0.49475989 -0.063331125 0.12519708 -212.16161 0 1265700 -212.16161 -212.16161 -1.2830152 -2.1371751 -0.46866568 -1.2432047 -212.16161 0 1265800 -212.16161 -212.16161 0.056802178 0.053684149 0.070549954 0.04617243 -212.16161 0 1265900 -212.16161 -212.16161 0.018131002 -0.013248325 -0.0055395009 0.07318083 -212.16161 0 1266000 -212.16161 -212.16161 -0.0011929794 -0.0024453822 -0.0020947208 0.00096116488 -212.16161 0 1266100 -212.16161 -212.16161 -0.00026953437 0.0025724403 0.0035614274 -0.0069424709 -212.16161 0 1266200 -212.16161 -212.16161 1.8311395e-07 -4.277788e-06 3.9036693e-06 9.2346052e-07 -212.16161 0 1266228 -212.16161 -212.16161 -1.4396898e-08 -2.2950061e-08 -5.8702489e-08 3.8461856e-08 -212.16161 0 Loop time of 27.7985 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 = -212.158952735 -212.161609976 -212.161609976 Force two-norm initial, final = 0.605972 2.52955e-10 Force max component initial, final = 0.554327 1.84006e-10 Final line search alpha, max atom move = 1 1.84006e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.62 | 25.62 | 25.62 | 0.0 | 92.16 Neigh | 0.68336 | 0.68336 | 0.68336 | 0.0 | 2.46 Comm | 0.3492 | 0.3492 | 0.3492 | 0.0 | 1.26 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.01 Other | | 1.143 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1266228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266228 -212.23287 -212.23287 -31.140305 58.21412 19.765009 -171.40005 -212.23287 0 1266300 -212.23535 -212.23535 3.0879612 -4.4086565 3.3349638 10.337576 -212.23535 0 1266400 -212.23543 -212.23543 -0.11343193 0.072207908 -0.13255634 -0.27994737 -212.23543 0 1266500 -212.23543 -212.23543 0.056180122 0.011960694 0.043125309 0.11345436 -212.23543 0 1266600 -212.23543 -212.23543 -0.0010278625 -0.0010340147 -0.0010538548 -0.0009957178 -212.23543 0 1266624 -212.23543 -212.23543 2.6347163e-06 -1.0046779e-05 -1.5976408e-05 3.3927336e-05 -212.23543 0 Loop time of 12.7855 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.232869759 -212.235431161 -212.235431161 Force two-norm initial, final = 0.58202 1.57086e-06 Force max component initial, final = 0.537235 3.19048e-07 Final line search alpha, max atom move = 0.5 1.59524e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 87.98 Neigh | 0.84965 | 0.84965 | 0.84965 | 0.0 | 6.65 Comm | 0.23825 | 0.23825 | 0.23825 | 0.0 | 1.86 Output | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.13 Modify | 0.017257 | 0.017257 | 0.017257 | 0.0 | 0.13 Other | | 0.4145 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 89 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 : 1266624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266624 -212.30145 -212.30145 -28.620348 44.085891 26.07351 -156.02045 -212.30145 0 1266700 -212.30358 -212.30358 1.3947626 7.056293 0.91716579 -3.7891708 -212.30358 0 1266800 -212.30364 -212.30364 0.17852641 0.1729319 0.79318169 -0.43053436 -212.30364 0 1266900 -212.30365 -212.30365 -0.0075616546 -0.18598968 0.18215196 -0.018847248 -212.30365 0 1267000 -212.30365 -212.30365 -0.0030301742 0.0010981568 -0.0061514067 -0.0040372727 -212.30365 0 1267100 -212.30365 -212.30365 0.0055212729 0.037393058 -0.00052515356 -0.020304086 -212.30365 0 1267200 -212.30365 -212.30365 0.0053477133 0.015211323 -0.043040448 0.043872265 -212.30365 0 1267300 -212.30365 -212.30365 0.00095434941 0.0031791995 0.00074745727 -0.0010636085 -212.30365 0 1267400 -212.30365 -212.30365 0.00021269615 6.3462882e-05 -0.00073374468 0.0013083702 -212.30365 0 1267500 -212.30365 -212.30365 3.6035004e-07 4.2472881e-07 3.3128319e-07 3.2503813e-07 -212.30365 0 1267600 -212.30365 -212.30365 2.7236508e-09 1.9140776e-10 4.8391255e-09 3.140419e-09 -212.30365 0 1267623 -212.30365 -212.30365 -1.3929562e-09 -8.3060542e-10 -2.5071205e-09 -8.4114279e-10 -212.30365 0 Loop time of 31.409 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 = -212.301448092 -212.303648178 -212.303648178 Force two-norm initial, final = 0.525218 1.16025e-11 Force max component initial, final = 0.488914 7.85459e-12 Final line search alpha, max atom move = 1 7.85459e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.516 | 28.516 | 28.516 | 0.0 | 90.79 Neigh | 1.0799 | 1.0799 | 1.0799 | 0.0 | 3.44 Comm | 0.55676 | 0.55676 | 0.55676 | 0.0 | 1.77 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.07 Other | | 1.233 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1267623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267623 -212.36045 -212.36045 -23.688155 25.724978 33.773935 -130.56338 -212.36045 0 1267700 -212.36199 -212.36199 1.8661205 -2.3409691 3.3873562 4.5519744 -212.36199 0 1267800 -212.36202 -212.36202 -0.86232804 -1.3072726 -0.60929313 -0.67041837 -212.36202 0 1267900 -212.36203 -212.36203 -1.4880072 -1.456867 -1.7115526 -1.2956019 -212.36203 0 1268000 -212.36205 -212.36205 -1.2633803 0.32321284 -4.5363981 0.42304437 -212.36205 0 1268100 -212.36205 -212.36205 0.0033712331 0.0048312736 0.015858976 -0.010576551 -212.36205 0 1268200 -212.36205 -212.36205 -0.011567183 -0.0046232464 -0.013303835 -0.016774467 -212.36205 0 1268300 -212.36205 -212.36205 -0.002795023 -0.0019354639 -0.0033762109 -0.0030733943 -212.36205 0 1268400 -212.36205 -212.36205 -7.291101e-06 3.5160066e-05 4.1456087e-05 -9.8489456e-05 -212.36205 0 1268500 -212.36205 -212.36205 2.5990543e-09 5.5302175e-09 -1.7868077e-09 4.0537532e-09 -212.36205 0 1268600 -212.36205 -212.36205 -4.5766953e-09 -9.1741869e-09 3.9865879e-09 -8.5424869e-09 -212.36205 0 1268624 -212.36205 -212.36205 1.1664335e-09 1.0589191e-09 1.3567308e-09 1.0836506e-09 -212.36205 0 Loop time of 31.3835 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.360452488 -212.362048681 -212.362048681 Force two-norm initial, final = 0.43944 7.09308e-12 Force max component initial, final = 0.409052 4.24962e-12 Final line search alpha, max atom move = 1 4.24962e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.644 | 28.644 | 28.644 | 0.0 | 91.27 Neigh | 1.0427 | 1.0427 | 1.0427 | 0.0 | 3.32 Comm | 0.39905 | 0.39905 | 0.39905 | 0.0 | 1.27 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.022489 | 0.022489 | 0.022489 | 0.0 | 0.07 Other | | 1.275 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1268624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268624 -212.40589 -212.40589 -19.929009 5.892435 40.539066 -106.21853 -212.40589 0 1268700 -212.40682 -212.40682 -1.548199 -0.60138066 0.91609383 -4.9593101 -212.40682 0 1268800 -212.40688 -212.40688 -0.22958732 -0.57303446 0.12125894 -0.23698644 -212.40688 0 1268900 -212.40688 -212.40688 0.14535414 0.52742692 0.08577262 -0.17713712 -212.40688 0 1269000 -212.40688 -212.40688 0.015706173 -0.048901453 0.069183213 0.026836758 -212.40688 0 1269100 -212.40688 -212.40688 0.046688473 0.030923193 0.053563651 0.055578576 -212.40688 0 1269200 -212.40688 -212.40688 0.01532489 0.088163388 -0.082995859 0.040807139 -212.40688 0 1269300 -212.40688 -212.40688 0.013124205 0.060150214 -0.010328762 -0.010448836 -212.40688 0 1269400 -212.40688 -212.40688 0.00052164847 0.0014220646 -0.00080584384 0.00094872461 -212.40688 0 1269500 -212.40688 -212.40688 0.00035086824 9.4646876e-05 0.00060387275 0.00035408509 -212.40688 0 1269600 -212.40688 -212.40688 9.8955218e-07 4.2928783e-06 2.12619e-05 -2.2586122e-05 -212.40688 0 1269700 -212.40688 -212.40688 4.2547109e-08 -4.8685035e-07 4.6242595e-07 1.5206573e-07 -212.40688 0 1269800 -212.40688 -212.40688 1.8749616e-09 -3.2895791e-09 3.8238509e-09 5.0906129e-09 -212.40688 0 1269900 -212.40688 -212.40688 3.3332337e-09 -4.6862375e-09 1.3807302e-08 8.7863642e-10 -212.40688 0 1269936 -212.40688 -212.40688 2.5563583e-09 2.7252936e-09 2.370247e-09 2.5735345e-09 -212.40688 0 Loop time of 40.782 on 1 procs for 1312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.405889872 -212.406878838 -212.406878838 Force two-norm initial, final = 0.36333 1.74148e-11 Force max component initial, final = 0.332727 8.53536e-12 Final line search alpha, max atom move = 1 8.53536e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.268 | 37.268 | 37.268 | 0.0 | 91.38 Neigh | 1.1399 | 1.1399 | 1.1399 | 0.0 | 2.80 Comm | 0.53323 | 0.53323 | 0.53323 | 0.0 | 1.31 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0029612 | 0.0029612 | 0.0029612 | 0.0 | 0.01 Other | | 1.838 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269936 -212.43513 -212.43513 -11.63125 -18.690881 48.957698 -65.160568 -212.43513 0 1270000 -212.43552 -212.43552 0.55094129 -1.2507503 2.1363119 0.76726228 -212.43552 0 1270100 -212.43554 -212.43554 1.5107837 1.785234 0.81458059 1.9325364 -212.43554 0 1270200 -212.43554 -212.43554 0.38870041 0.0085969625 0.92288128 0.234623 -212.43554 0 1270300 -212.43555 -212.43555 0.72176433 0.71006307 1.8606078 -0.40537783 -212.43555 0 1270400 -212.43555 -212.43555 -0.0033544875 -0.024864725 -0.0067186386 0.021519901 -212.43555 0 1270500 -212.43555 -212.43555 -0.0012738304 -0.012630931 0.010523426 -0.0017139869 -212.43555 0 1270600 -212.43555 -212.43555 -0.00058518607 0.00028484618 0.0036672154 -0.0057076198 -212.43555 0 1270688 -212.43555 -212.43555 0.00034757174 0.00037442388 0.00034356269 0.00032472866 -212.43555 0 Loop time of 23.4927 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.435129274 -212.435549788 -212.435549788 Force two-norm initial, final = 0.265722 1.90463e-06 Force max component initial, final = 0.204087 1.17271e-06 Final line search alpha, max atom move = 1 1.17271e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 91.93 Neigh | 0.45942 | 0.45942 | 0.45942 | 0.0 | 1.96 Comm | 0.5323 | 0.5323 | 0.5323 | 0.0 | 2.27 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.01 Other | | 0.9015 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1270688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270688 -212.44712 -212.44712 -2.1901892 -39.464527 53.732705 -20.838745 -212.44712 0 1270700 -212.44721 -212.44721 -0.43753064 -0.19608432 -3.9516808 2.8351732 -212.44721 0 1270800 -212.44722 -212.44722 -0.27471766 0.1429512 -0.044615968 -0.92248821 -212.44722 0 1270900 -212.44722 -212.44722 -0.20073382 -0.39241499 0.20922761 -0.41901407 -212.44722 0 1271000 -212.44722 -212.44722 0.14672472 0.40855893 0.0012581892 0.030357027 -212.44722 0 1271100 -212.44722 -212.44722 0.0030750749 0.10085869 0.0038911091 -0.095524578 -212.44722 0 1271200 -212.44722 -212.44722 -0.0010217621 0.0043498559 0.0025743172 -0.0099894595 -212.44722 0 1271300 -212.44722 -212.44722 -0.00021632107 -0.0010671346 -0.0046168762 0.0050350476 -212.44722 0 1271400 -212.44722 -212.44722 0.00017151752 8.0627551e-05 6.0596666e-05 0.00037332834 -212.44722 0 1271420 -212.44722 -212.44722 0.00011313712 0.00049638702 0.00056434148 -0.00072131714 -212.44722 0 Loop time of 22.5141 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.44712466 -212.44721797 -212.44721797 Force two-norm initial, final = 0.219591 4.05993e-06 Force max component initial, final = 0.168281 2.25914e-06 Final line search alpha, max atom move = 1 2.25914e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.222 | 21.222 | 21.222 | 0.0 | 94.26 Neigh | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.46 Comm | 0.27273 | 0.27273 | 0.27273 | 0.0 | 1.21 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 0.9143 | | | 4.06 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: 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 = 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 : 1271420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271420 -212.44279 -212.44279 1.9108661 -62.770367 57.173327 11.329639 -212.44279 0 1271500 -212.44286 -212.44286 0.3856646 -0.052048826 -0.038183474 1.2472261 -212.44286 0 1271600 -212.44286 -212.44286 0.051162733 0.032270161 0.015133462 0.10608458 -212.44286 0 1271700 -212.44286 -212.44286 -0.0085322235 -0.0047230057 -0.010025304 -0.010848361 -212.44286 0 1271800 -212.44286 -212.44286 2.4517144e-05 0.00067353276 0.00016062076 -0.00076060208 -212.44286 0 1271836 -212.44286 -212.44286 -2.6339746e-07 5.6534745e-06 -1.9566828e-06 -4.486984e-06 -212.44286 0 Loop time of 12.7602 on 1 procs for 416 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 = -212.442787663 -212.442856167 -212.442856167 Force two-norm initial, final = 0.268427 1.49753e-07 Force max component initial, final = 0.196582 3.07121e-08 Final line search alpha, max atom move = 0.5 1.53561e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.876 | 11.876 | 11.876 | 0.0 | 93.07 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 0.80 Comm | 0.16721 | 0.16721 | 0.16721 | 0.0 | 1.31 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.6143 | | | 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: 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 = 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 : 1271836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271836 -212.42494 -212.42494 7.2590022 -77.82825 58.802142 40.803115 -212.42494 0 1271900 -212.42516 -212.42516 -0.06703769 -0.2399839 -0.16849322 0.20736405 -212.42516 0 1272000 -212.42516 -212.42516 0.38476433 0.23275376 0.18172328 0.73981596 -212.42516 0 1272100 -212.42516 -212.42516 0.047642857 -0.15476803 0.010146357 0.28755025 -212.42516 0 1272200 -212.42516 -212.42516 -0.0684448 0.038196831 -0.41659768 0.17306644 -212.42516 0 1272300 -212.42516 -212.42516 -0.018022055 -0.0045581903 -0.052554509 0.0030465346 -212.42516 0 1272400 -212.42516 -212.42516 -0.020800333 -0.014095954 -0.03725667 -0.011048374 -212.42516 0 1272500 -212.42516 -212.42516 -0.0020810856 0.0015711154 -0.0014266274 -0.0063877448 -212.42516 0 1272600 -212.42516 -212.42516 -0.00011059178 -1.8268266e-05 -0.00021569701 -9.7810051e-05 -212.42516 0 1272675 -212.42516 -212.42516 1.1398638e-07 6.7237834e-07 -1.4260294e-06 1.0956102e-06 -212.42516 0 Loop time of 25.6023 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 = -212.424935614 -212.425162455 -212.425162455 Force two-norm initial, final = 0.332372 1.10106e-08 Force max component initial, final = 0.243743 4.46502e-09 Final line search alpha, max atom move = 1 4.46502e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.201 | 24.201 | 24.201 | 0.0 | 94.53 Neigh | 0.23564 | 0.23564 | 0.23564 | 0.0 | 0.92 Comm | 0.32219 | 0.32219 | 0.32219 | 0.0 | 1.26 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.01 Other | | 0.8413 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272675 -212.39745 -212.39745 11.810953 -87.132818 59.690198 62.875477 -212.39745 0 1272700 -212.39785 -212.39785 4.5717316 1.8917598 7.9215233 3.9019115 -212.39785 0 1272800 -212.39789 -212.39789 -0.012922304 -0.028053822 -0.016202707 0.0054896172 -212.39789 0 1272900 -212.39789 -212.39789 -0.032143141 0.094974743 -0.12922604 -0.06217813 -212.39789 0 1273000 -212.39789 -212.39789 -0.00058807357 -0.0035888027 0.0018119613 1.2620655e-05 -212.39789 0 1273077 -212.39789 -212.39789 -0.00010771711 -0.00010989798 -0.00010632262 -0.00010693074 -212.39789 0 Loop time of 12.5224 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397451079 -212.397887412 -212.397887412 Force two-norm initial, final = 0.387426 6.94263e-07 Force max component initial, final = 0.272895 3.4435e-07 Final line search alpha, max atom move = 1 3.4435e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 93.80 Neigh | 0.16661 | 0.16661 | 0.16661 | 0.0 | 1.33 Comm | 0.13184 | 0.13184 | 0.13184 | 0.0 | 1.05 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.477 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1273077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273077 -212.36456 -212.36456 14.219717 -89.86888 56.96649 75.56154 -212.36456 0 1273100 -212.36508 -212.36508 0.1775084 0.031732092 11.404029 -10.903236 -212.36508 0 1273200 -212.36516 -212.36516 -0.042897708 -0.0600776 -0.031018263 -0.037597261 -212.36516 0 1273300 -212.36516 -212.36516 -0.027309355 -0.023250731 -0.0071184009 -0.051558933 -212.36516 0 1273400 -212.36516 -212.36516 -0.054562332 -0.0051520824 -0.12868059 -0.029854326 -212.36516 0 1273500 -212.36516 -212.36516 0.00096745642 -0.0012951741 0.00091513345 0.0032824099 -212.36516 0 1273600 -212.36516 -212.36516 0.00021621933 0.00041948418 0.00034907744 -0.00011990363 -212.36516 0 1273700 -212.36516 -212.36516 -6.2766144e-06 -4.7961627e-07 -3.3777896e-06 -1.4972437e-05 -212.36516 0 1273766 -212.36516 -212.36516 -3.893225e-07 -4.6729084e-07 -3.1746393e-07 -3.8321273e-07 -212.36516 0 Loop time of 21.5077 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.364562264 -212.365156636 -212.365156636 Force two-norm initial, final = 0.412096 3.07037e-09 Force max component initial, final = 0.281485 1.46433e-09 Final line search alpha, max atom move = 1 1.46433e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.621 | 19.621 | 19.621 | 0.0 | 91.23 Neigh | 0.62495 | 0.62495 | 0.62495 | 0.0 | 2.91 Comm | 0.33965 | 0.33965 | 0.33965 | 0.0 | 1.58 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.01 Other | | 0.9205 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1273766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273766 -212.33039 -212.33039 11.693619 -90.709712 48.503713 77.286857 -212.33039 0 1273800 -212.33097 -212.33097 -0.73691476 -1.2479479 0.48092576 -1.4437221 -212.33097 0 1273900 -212.33101 -212.33101 0.02601524 -0.31225191 -0.37557188 0.76586952 -212.33101 0 1274000 -212.33101 -212.33101 0.0028855734 -0.046919443 -0.078636174 0.13421234 -212.33101 0 1274100 -212.33101 -212.33101 0.0098205092 0.040881317 0.055831 -0.067250789 -212.33101 0 1274200 -212.33101 -212.33101 0.015552028 -0.070080872 -0.075662049 0.19239901 -212.33101 0 1274281 -212.33101 -212.33101 -0.00016292064 -0.00020237943 5.4592084e-05 -0.00034097458 -212.33101 0 Loop time of 16.2123 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.330393409 -212.331014057 -212.331014057 Force two-norm initial, final = 0.406706 1.53714e-06 Force max component initial, final = 0.284145 1.06794e-06 Final line search alpha, max atom move = 1 1.06794e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.872 | 14.872 | 14.872 | 0.0 | 91.73 Neigh | 0.42479 | 0.42479 | 0.42479 | 0.0 | 2.62 Comm | 0.17465 | 0.17465 | 0.17465 | 0.0 | 1.08 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.7397 | | | 4.56 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: 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 = 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 : 1274281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274281 -212.2983 -212.2983 15.523686 -75.666969 44.371105 77.866921 -212.2983 0 1274300 -212.29877 -212.29877 -3.4372653 -4.2378216 -2.7430159 -3.3309584 -212.29877 0 1274400 -212.29886 -212.29886 -0.64389263 -0.99974326 -0.27168466 -0.66024997 -212.29886 0 1274500 -212.29886 -212.29886 -0.069263171 -0.31504452 -0.049732822 0.15698782 -212.29886 0 1274600 -212.29886 -212.29886 -0.006743637 0.015268417 0.050402808 -0.085902136 -212.29886 0 1274700 -212.29886 -212.29886 0.0091543983 0.014838578 0.0098459499 0.0027786673 -212.29886 0 1274800 -212.29886 -212.29886 -0.003867486 -0.0059117733 -0.0018808824 -0.0038098021 -212.29886 0 1274900 -212.29886 -212.29886 7.960313e-05 0.00013156578 -9.414625e-07 0.00010818507 -212.29886 0 1275000 -212.29886 -212.29886 3.3560678e-07 -1.4594854e-06 -1.3525689e-06 3.8188747e-06 -212.29886 0 1275010 -212.29886 -212.29886 -8.627585e-06 -6.9300414e-06 -7.4046805e-06 -1.1548033e-05 -212.29886 0 Loop time of 22.7018 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.298303726 -212.298859257 -212.298859257 Force two-norm initial, final = 0.371105 4.81993e-08 Force max component initial, final = 0.243936 3.61731e-08 Final line search alpha, max atom move = 1 3.61731e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 93.66 Neigh | 0.37838 | 0.37838 | 0.37838 | 0.0 | 1.67 Comm | 0.27758 | 0.27758 | 0.27758 | 0.0 | 1.22 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.10 Other | | 0.7621 | | | 3.36 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: 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 = 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 : 1275010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275010 -212.27111 -212.27111 11.460657 -63.918571 33.481303 64.819237 -212.27111 0 1275100 -212.2715 -212.2715 -0.82153852 -0.013801836 -1.882235 -0.56857871 -212.2715 0 1275200 -212.2715 -212.2715 -0.13611155 -0.5520448 0.43086841 -0.28715826 -212.2715 0 1275300 -212.2715 -212.2715 -0.052190876 -0.081720059 -0.052675889 -0.02217668 -212.2715 0 1275400 -212.2715 -212.2715 0.067845317 0.20301074 -0.032499746 0.03302496 -212.2715 0 1275500 -212.2715 -212.2715 0.011275509 0.014108045 0.010674759 0.0090437224 -212.2715 0 1275600 -212.2715 -212.2715 0.0019276112 0.0025168475 0.0019280307 0.0013379555 -212.2715 0 1275700 -212.2715 -212.2715 0.0068851623 0.0046953905 0.0095230632 0.006437033 -212.2715 0 1275800 -212.2715 -212.2715 4.4673281e-05 -0.00014659107 -8.6310047e-05 0.00036692096 -212.2715 0 1275875 -212.2715 -212.2715 -4.6462464e-06 -7.1256237e-06 -2.3529726e-06 -4.460143e-06 -212.2715 0 Loop time of 26.5819 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 = -212.271113012 -212.271504444 -212.271504444 Force two-norm initial, final = 0.307084 3.62564e-08 Force max component initial, final = 0.203083 2.23323e-08 Final line search alpha, max atom move = 1 2.23323e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.701 | 24.701 | 24.701 | 0.0 | 92.92 Neigh | 0.23553 | 0.23553 | 0.23553 | 0.0 | 0.89 Comm | 0.62338 | 0.62338 | 0.62338 | 0.0 | 2.35 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.02 | | | 3.84 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: 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 = 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 : 1275875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275875 -212.25074 -212.25074 8.511643 -44.964468 23.094927 47.40447 -212.25074 0 1275900 -212.25094 -212.25094 0.27923114 0.57565855 0.62503717 -0.36300231 -212.25094 0 1276000 -212.25096 -212.25096 -0.29439437 -0.33633123 -0.96052043 0.41366854 -212.25096 0 1276100 -212.25096 -212.25096 0.11677338 0.16123752 -0.04250401 0.23158662 -212.25096 0 1276200 -212.25096 -212.25096 -0.05622354 0.096944622 -0.11359409 -0.15202115 -212.25096 0 1276300 -212.25096 -212.25096 -0.1432637 -0.16975207 -0.091043144 -0.16899588 -212.25096 0 1276400 -212.25096 -212.25096 -4.9752804e-05 -3.9775622e-06 -0.00012940575 -1.5875102e-05 -212.25096 0 1276500 -212.25096 -212.25096 -5.1216169e-06 -3.2017295e-05 -4.5965589e-07 1.71121e-05 -212.25096 0 1276600 -212.25096 -212.25096 -2.4678791e-08 -6.8065672e-08 3.5633679e-08 -4.160438e-08 -212.25096 0 1276700 -212.25096 -212.25096 -2.053925e-09 -1.1727818e-08 -6.697003e-09 1.2263046e-08 -212.25096 0 1276800 -212.25096 -212.25096 -8.353095e-10 -1.4493507e-09 -5.4680278e-10 -5.0977497e-10 -212.25096 0 1276825 -212.25096 -212.25096 4.8667241e-10 1.4683627e-09 -1.6553507e-10 1.5718961e-10 -212.25096 0 Loop time of 29.111 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.250744915 -212.250958286 -212.250958286 Force two-norm initial, final = 0.219673 4.87398e-12 Force max component initial, final = 0.148534 4.60188e-12 Final line search alpha, max atom move = 1 4.60188e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.969 | 26.969 | 26.969 | 0.0 | 92.64 Neigh | 0.34383 | 0.34383 | 0.34383 | 0.0 | 1.18 Comm | 0.39711 | 0.39711 | 0.39711 | 0.0 | 1.36 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0021749 | 0.0021749 | 0.0021749 | 0.0 | 0.01 Other | | 1.398 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276825 -212.23861 -212.23861 6.8504568 -23.18618 13.455213 30.282338 -212.23861 0 1276900 -212.23869 -212.23869 -0.13522818 -0.17678897 0.04950003 -0.2783956 -212.23869 0 1277000 -212.23869 -212.23869 -0.016228121 -0.022960922 -0.072452409 0.046728968 -212.23869 0 1277100 -212.23869 -212.23869 -0.012164151 -0.019383144 0.008003162 -0.025112473 -212.23869 0 1277200 -212.23869 -212.23869 -0.004066886 0.001699114 -0.00080801066 -0.013091761 -212.23869 0 1277249 -212.23869 -212.23869 -4.9341124e-05 -4.1247903e-05 -3.749649e-05 -6.9278981e-05 -212.23869 0 Loop time of 13.0466 on 1 procs for 424 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 = -212.238608095 -212.238689132 -212.238689132 Force two-norm initial, final = 0.128348 9.53105e-07 Force max component initial, final = 0.09489 2.60728e-07 Final line search alpha, max atom move = 0.5 1.30364e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.868 | 11.868 | 11.868 | 0.0 | 90.97 Neigh | 0.28985 | 0.28985 | 0.28985 | 0.0 | 2.22 Comm | 0.19392 | 0.19392 | 0.19392 | 0.0 | 1.49 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.01 Other | | 0.6937 | | | 5.32 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: 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 = 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 : 1277249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277249 -212.23552 -212.23552 2.4804341 -4.5335433 3.4153607 8.559485 -212.23552 0 1277300 -212.23553 -212.23553 -0.022848841 -0.056514312 0.0038556638 -0.015887874 -212.23553 0 1277400 -212.23553 -212.23553 -0.093557863 -0.024322532 -0.10887826 -0.1474728 -212.23553 0 1277500 -212.23553 -212.23553 -0.031963378 6.0187141e-05 -0.022139241 -0.073811081 -212.23553 0 1277600 -212.23553 -212.23553 -0.028739748 -0.04695976 -0.0096161879 -0.029643296 -212.23553 0 1277700 -212.23553 -212.23553 -1.6566693e-06 -0.0027828809 0.0028408675 -6.295664e-05 -212.23553 0 1277798 -212.23553 -212.23553 0.0002557709 1.6261021e-05 0.00048770476 0.00026334691 -212.23553 0 Loop time of 16.6655 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.235518966 -212.235528374 -212.235528374 Force two-norm initial, final = 0.0329127 1.90828e-06 Force max component initial, final = 0.0268224 1.52831e-06 Final line search alpha, max atom move = 1 1.52831e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.729 | 15.729 | 15.729 | 0.0 | 94.38 Neigh | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.76 Comm | 0.31119 | 0.31119 | 0.31119 | 0.0 | 1.87 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.13 Other | | 0.4768 | | | 2.86 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277798 -212.24164 -212.24164 -5.4351219 8.3461814 -8.2395124 -16.412035 -212.24164 0 1277800 -212.24164 -212.24164 -1.3222201 -2.0602147 -1.9158445 0.0093987632 -212.24164 0 1277900 -212.24166 -212.24166 -0.063765128 0.024050385 -0.11231918 -0.10302659 -212.24166 0 1278000 -212.24166 -212.24166 -0.13883762 0.018188386 -0.31167716 -0.1230241 -212.24166 0 1278100 -212.24166 -212.24166 -0.014777459 -0.016352647 -0.0067848421 -0.021194888 -212.24166 0 1278200 -212.24166 -212.24166 0.0046119508 -0.02075077 0.006130115 0.028456507 -212.24166 0 1278300 -212.24166 -212.24166 0.00085775426 0.00090596955 0.0016155442 5.1749071e-05 -212.24166 0 1278400 -212.24166 -212.24166 4.2509754e-05 0.00023400024 -0.00025283018 0.0001463592 -212.24166 0 1278500 -212.24166 -212.24166 7.2100081e-07 1.2179373e-06 5.3486272e-07 4.1020242e-07 -212.24166 0 1278600 -212.24166 -212.24166 1.6435343e-09 1.5710912e-09 -7.0211187e-09 1.038063e-08 -212.24166 0 1278613 -212.24166 -212.24166 -1.0980623e-09 4.5824763e-11 -5.7379844e-10 -2.7662131e-09 -212.24166 0 Loop time of 24.8842 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 = -212.241640218 -212.241664494 -212.241664494 Force two-norm initial, final = 0.0641065 2.61065e-11 Force max component initial, final = 0.0514304 8.66854e-12 Final line search alpha, max atom move = 1 8.66854e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.388 | 23.388 | 23.388 | 0.0 | 93.99 Neigh | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.45 Comm | 0.35628 | 0.35628 | 0.35628 | 0.0 | 1.43 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.022233 | 0.022233 | 0.022233 | 0.0 | 0.09 Other | | 1.005 | | | 4.04 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: 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 = 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 : 1278613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278613 -212.25665 -212.25665 -8.1440195 28.13415 -16.88834 -35.677868 -212.25665 0 1278700 -212.25677 -212.25677 -0.56991814 0.026914642 -1.8067235 0.070054476 -212.25677 0 1278800 -212.25677 -212.25677 -0.013644747 0.17442602 -0.36347203 0.14811177 -212.25677 0 1278900 -212.25677 -212.25677 0.11819863 0.17757506 0.38871245 -0.21169161 -212.25677 0 1279000 -212.25677 -212.25677 -0.51924456 -0.79289525 0.39884352 -1.163682 -212.25677 0 1279100 -212.25677 -212.25677 -0.0085056224 -0.041547161 -0.0031117191 0.019142013 -212.25677 0 1279200 -212.25677 -212.25677 0.011950626 0.009885655 0.0090579752 0.016908248 -212.25677 0 1279282 -212.25677 -212.25677 -0.0062586136 0.00016776774 -0.00050176763 -0.018441841 -212.25677 0 Loop time of 20.5012 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 = -212.256654389 -212.256768589 -212.256768589 Force two-norm initial, final = 0.153766 5.80909e-05 Force max component initial, final = 0.1118 5.77915e-05 Final line search alpha, max atom move = 1 5.77915e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 93.95 Neigh | 0.17006 | 0.17006 | 0.17006 | 0.0 | 0.83 Comm | 0.26429 | 0.26429 | 0.26429 | 0.0 | 1.29 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.8046 | | | 3.92 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: 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 = 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 : 1279282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279282 -212.2796 -212.2796 -10.008544 49.925405 -28.324768 -51.62627 -212.2796 0 1279300 -212.27982 -212.27982 -3.2091135 -5.7637935 -0.92770686 -2.9358403 -212.27982 0 1279400 -212.27986 -212.27986 -0.13276527 0.95462404 0.94660999 -2.2995298 -212.27986 0 1279500 -212.27986 -212.27986 0.003288487 0.057036334 0.039514436 -0.086685308 -212.27986 0 1279600 -212.27986 -212.27986 0.04283775 0.049060472 -0.0032172762 0.082670054 -212.27986 0 1279678 -212.27986 -212.27986 0.0012795957 -0.0025214701 0.0052041487 0.0011561086 -212.27986 0 Loop time of 12.5549 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.279597552 -212.279859141 -212.279859141 Force two-norm initial, final = 0.244554 2.041e-05 Force max component initial, final = 0.161767 1.63076e-05 Final line search alpha, max atom move = 1 1.63076e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.697 | 11.697 | 11.697 | 0.0 | 93.17 Neigh | 0.23927 | 0.23927 | 0.23927 | 0.0 | 1.91 Comm | 0.18993 | 0.18993 | 0.18993 | 0.0 | 1.51 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.01 Other | | 0.4274 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1279678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279678 -212.30884 -212.30884 -14.588069 64.670161 -34.956645 -73.477724 -212.30884 0 1279700 -212.30924 -212.30924 5.8959717 0.50997124 12.382771 4.7951726 -212.30924 0 1279800 -212.30929 -212.30929 0.1839563 1.0549235 0.0090951894 -0.5121498 -212.30929 0 1279900 -212.30929 -212.30929 0.042607778 -0.28263338 0.43878182 -0.028325109 -212.30929 0 1280000 -212.30929 -212.30929 -0.34360636 -0.62801459 0.031060488 -0.43386497 -212.30929 0 1280100 -212.30929 -212.30929 -0.010100135 -0.0071336683 -0.0012280741 -0.021938663 -212.30929 0 1280200 -212.30929 -212.30929 -0.0027537653 -0.0042675716 -0.0036894725 -0.00030425185 -212.30929 0 1280300 -212.30929 -212.30929 0.00041552134 0.00044225914 -0.00015533122 0.0009596361 -212.30929 0 1280315 -212.30929 -212.30929 -0.00046219162 -0.00035932318 -0.00062321712 -0.00040403457 -212.30929 0 Loop time of 19.7313 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.308839924 -212.309292364 -212.309292364 Force two-norm initial, final = 0.328854 2.80846e-06 Force max component initial, final = 0.230219 1.95275e-06 Final line search alpha, max atom move = 1 1.95275e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 92.70 Neigh | 0.3517 | 0.3517 | 0.3517 | 0.0 | 1.78 Comm | 0.18683 | 0.18683 | 0.18683 | 0.0 | 0.95 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.11 Other | | 0.8802 | | | 4.46 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: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1280315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280315 -212.34208 -212.34208 -14.969712 75.506125 -43.242016 -77.173245 -212.34208 0 1280400 -212.34264 -212.34264 -0.57746459 0.14934891 0.28122541 -2.1629681 -212.34264 0 1280500 -212.34265 -212.34265 0.40782932 -0.027165997 0.85607614 0.39457782 -212.34265 0 1280600 -212.34265 -212.34265 -0.13274501 0.063206288 -0.36649883 -0.094942479 -212.34265 0 1280700 -212.34265 -212.34265 0.0031151378 0.015438068 -0.046246672 0.040154017 -212.34265 0 1280800 -212.34265 -212.34265 -0.001242322 -0.036338942 -0.04877939 0.081391366 -212.34265 0 1280900 -212.34265 -212.34265 0.032657483 0.062549975 0.0086688458 0.026753628 -212.34265 0 1281000 -212.34265 -212.34265 0.0020474622 0.038475476 -0.025546474 -0.0067866159 -212.34265 0 1281100 -212.34265 -212.34265 0.00052783203 0.0025144267 -0.00204889 0.0011179593 -212.34265 0 1281167 -212.34265 -212.34265 1.1511266e-06 8.2236632e-07 3.2605222e-06 -6.2950863e-07 -212.34265 0 Loop time of 26.3308 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.34207997 -212.342651352 -212.342651352 Force two-norm initial, final = 0.368006 5.84223e-08 Force max component initial, final = 0.241775 1.16595e-08 Final line search alpha, max atom move = 0.5 5.82975e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.408 | 24.408 | 24.408 | 0.0 | 92.70 Neigh | 0.40205 | 0.40205 | 0.40205 | 0.0 | 1.53 Comm | 0.38342 | 0.38342 | 0.38342 | 0.0 | 1.46 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 1.135 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1281167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281167 -212.37638 -212.37638 -14.540775 83.511249 -49.979599 -77.153973 -212.37638 0 1281200 -212.37694 -212.37694 -6.0904993 -10.491781 -3.0386182 -4.7410987 -212.37694 0 1281300 -212.37699 -212.37699 0.016946047 -0.046486952 0.70299245 -0.60566736 -212.37699 0 1281400 -212.37699 -212.37699 0.18540199 0.27508591 0.11019176 0.17092829 -212.37699 0 1281500 -212.37699 -212.37699 5.2721449e-05 0.0013197483 -9.2393893e-05 -0.00106919 -212.37699 0 1281545 -212.37699 -212.37699 0.00074221867 0.00081863966 0.00067319181 0.00073482453 -212.37699 0 Loop time of 12.0144 on 1 procs for 378 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.376383967 -212.376991135 -212.376991135 Force two-norm initial, final = 0.392626 6.31995e-06 Force max component initial, final = 0.261602 2.56326e-06 Final line search alpha, max atom move = 1 2.56326e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 88.53 Neigh | 0.52495 | 0.52495 | 0.52495 | 0.0 | 4.37 Comm | 0.22607 | 0.22607 | 0.22607 | 0.0 | 1.88 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.01 Other | | 0.6265 | | | 5.21 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: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1281545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281545 -212.40804 -212.40804 -11.332637 88.714673 -54.189455 -68.523128 -212.40804 0 1281600 -212.40855 -212.40855 0.42953736 1.3537719 0.44731276 -0.51247256 -212.40855 0 1281700 -212.40856 -212.40856 0.45240457 2.0206469 -0.80301739 0.13958422 -212.40856 0 1281800 -212.40857 -212.40857 0.09760572 0.081972942 0.029731077 0.18111314 -212.40857 0 1281900 -212.40857 -212.40857 0.053113408 0.048892329 0.041767382 0.068680512 -212.40857 0 1282000 -212.40857 -212.40857 -0.027174509 -0.041327381 -0.021392544 -0.018803602 -212.40857 0 1282100 -212.40857 -212.40857 7.9696224e-06 -1.320367e-05 4.0293326e-06 3.3083205e-05 -212.40857 0 1282197 -212.40857 -212.40857 -1.4966714e-06 -5.9622675e-06 7.7621152e-06 -6.289862e-06 -212.40857 0 Loop time of 20.169 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 = -212.408040787 -212.408569096 -212.408569096 Force two-norm initial, final = 0.392996 3.6636e-08 Force max component initial, final = 0.277873 2.4317e-08 Final line search alpha, max atom move = 1 2.4317e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.667 | 18.667 | 18.667 | 0.0 | 92.55 Neigh | 0.32291 | 0.32291 | 0.32291 | 0.0 | 1.60 Comm | 0.42889 | 0.42889 | 0.42889 | 0.0 | 2.13 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.7481 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1282197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282197 -212.43293 -212.43293 -10.700477 82.650125 -58.023657 -56.727898 -212.43293 0 1282200 -212.43303 -212.43303 3.3779126 1.2310689 18.104216 -9.2015467 -212.43303 0 1282300 -212.4333 -212.4333 0.93623146 4.913172 -0.051441442 -2.0530362 -212.4333 0 1282400 -212.4333 -212.4333 0.31328487 0.23765399 0.012554086 0.68964654 -212.4333 0 1282500 -212.4333 -212.4333 0.13232779 0.28705423 0.10716904 0.0027601088 -212.4333 0 1282600 -212.4333 -212.4333 0.019612716 -0.026869726 0.10975599 -0.024048113 -212.4333 0 1282700 -212.4333 -212.4333 -0.0020896892 -0.002000784 -0.0031457019 -0.0011225816 -212.4333 0 1282800 -212.4333 -212.4333 -4.6361574e-05 -3.918839e-05 -5.6812009e-05 -4.3084323e-05 -212.4333 0 1282900 -212.4333 -212.4333 2.4680116e-06 -1.8454893e-06 4.829217e-06 4.4203072e-06 -212.4333 0 1283000 -212.4333 -212.4333 1.2626081e-09 -8.2647048e-09 -3.6647684e-09 1.5717298e-08 -212.4333 0 1283100 -212.4333 -212.4333 2.0348835e-10 -5.438148e-09 1.1115522e-09 4.9370608e-09 -212.4333 0 1283119 -212.4333 -212.4333 -2.4156244e-09 -2.4422241e-10 -2.4099873e-09 -4.5926633e-09 -212.4333 0 Loop time of 28.947 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.432934936 -212.433304301 -212.433304301 Force two-norm initial, final = 0.364825 1.65414e-11 Force max component initial, final = 0.258859 1.43856e-11 Final line search alpha, max atom move = 1 1.43856e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.244 | 26.244 | 26.244 | 0.0 | 90.66 Neigh | 1.0871 | 1.0871 | 1.0871 | 0.0 | 3.76 Comm | 0.36447 | 0.36447 | 0.36447 | 0.0 | 1.26 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.042696 | 0.042696 | 0.042696 | 0.0 | 0.15 Other | | 1.208 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 93 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 : 1283119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283119 -212.44704 -212.44704 -5.3474806 74.781422 -58.77481 -32.049054 -212.44704 0 1283200 -212.4472 -212.4472 -0.31659675 -1.8081711 -0.63598328 1.4943641 -212.4472 0 1283300 -212.4472 -212.4472 0.092359573 -0.063564242 0.12715531 0.21348765 -212.4472 0 1283400 -212.44721 -212.44721 0.050739312 -0.07155888 0.0081439632 0.21563285 -212.44721 0 1283500 -212.44721 -212.44721 -0.21872866 -0.23119761 -0.31879342 -0.10619496 -212.44721 0 1283600 -212.44721 -212.44721 -0.0086495749 -0.014397409 -0.0016244599 -0.0099268562 -212.44721 0 1283700 -212.44721 -212.44721 1.5355063e-05 0.00057898846 -7.886222e-05 -0.00045406105 -212.44721 0 1283800 -212.44721 -212.44721 1.0515291e-05 4.8633332e-06 1.7397006e-05 9.2855329e-06 -212.44721 0 1283838 -212.44721 -212.44721 2.5498218e-07 -8.1895191e-07 1.1668553e-06 4.1704315e-07 -212.44721 0 Loop time of 22.1164 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 = -212.447040295 -212.447205184 -212.447205184 Force two-norm initial, final = 0.315134 1.25319e-08 Force max component initial, final = 0.234198 3.65521e-09 Final line search alpha, max atom move = 1 3.65521e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.846 | 20.846 | 20.846 | 0.0 | 94.26 Neigh | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.66 Comm | 0.24844 | 0.24844 | 0.24844 | 0.0 | 1.12 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.10 Other | | 0.853 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1283838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283838 -212.44674 -212.44674 -1.6249358 56.56926 -58.225846 -3.2182219 -212.44674 0 1283900 -212.4468 -212.4468 0.65478636 0.11957321 1.7694545 0.075331362 -212.4468 0 1284000 -212.4468 -212.4468 0.16478468 0.0023920232 0.28626412 0.20569791 -212.4468 0 1284100 -212.4468 -212.4468 -0.0019341883 -0.0007242972 -0.025886649 0.020808381 -212.4468 0 1284200 -212.4468 -212.4468 -0.0014403231 -0.0073783938 0.0089522794 -0.005894855 -212.4468 0 1284300 -212.4468 -212.4468 -0.00010623122 -0.00010840595 -7.5466836e-05 -0.00013482089 -212.4468 0 1284400 -212.4468 -212.4468 -1.9311191e-07 -3.706792e-07 -1.5995936e-07 -4.8697162e-08 -212.4468 0 1284500 -212.4468 -212.4468 3.257999e-09 -4.3239697e-09 1.8139735e-08 -4.0417686e-09 -212.4468 0 1284600 -212.4468 -212.4468 6.5565779e-10 3.8335109e-10 4.8683632e-10 1.096786e-09 -212.4468 0 1284640 -212.4468 -212.4468 3.0045726e-09 3.001645e-09 1.8323112e-10 5.8288417e-09 -212.4468 0 Loop time of 24.3947 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 = -212.446739847 -212.446797458 -212.446797458 Force two-norm initial, final = 0.254525 2.10058e-11 Force max component initial, final = 0.182344 1.8254e-11 Final line search alpha, max atom move = 1 1.8254e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.904 | 22.904 | 22.904 | 0.0 | 93.89 Neigh | 0.054906 | 0.054906 | 0.054906 | 0.0 | 0.23 Comm | 0.36332 | 0.36332 | 0.36332 | 0.0 | 1.49 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.01 Other | | 1.071 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1284640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284640 -212.4298 -212.4298 7.6642043 39.604003 -53.141181 36.529791 -212.4298 0 1284700 -212.42996 -212.42996 0.55129243 0.99137068 0.1389139 0.5235927 -212.42996 0 1284800 -212.42997 -212.42997 -0.35029417 -0.56788691 0.011327976 -0.49432357 -212.42997 0 1284900 -212.42997 -212.42997 -0.094132103 0.0053751368 -0.296937 0.0091655547 -212.42997 0 1285000 -212.42997 -212.42997 0.014028164 -0.39732315 0.28686955 0.15253808 -212.42997 0 1285100 -212.42997 -212.42997 -0.0091473339 -0.0025535688 -0.0061345648 -0.018753868 -212.42997 0 1285101 -212.42997 -212.42997 7.8468986e-05 0.00085115298 -0.00096808702 0.000352341 -212.42997 0 Loop time of 14.4846 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 = -212.429801655 -212.429971198 -212.429971198 Force two-norm initial, final = 0.238577 7.2099e-06 Force max component initial, final = 0.166419 3.03253e-06 Final line search alpha, max atom move = 1 3.03253e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.274 | 13.274 | 13.274 | 0.0 | 91.64 Neigh | 0.45453 | 0.45453 | 0.45453 | 0.0 | 3.14 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.70 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.01 Other | | 0.6537 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285101 -212.39558 -212.39558 15.848705 14.812372 -47.968711 80.702455 -212.39558 0 1285200 -212.39615 -212.39615 -3.4978252 -3.5006618 -3.5253333 -3.4674803 -212.39615 0 1285300 -212.39616 -212.39616 -0.43822219 -0.69537772 -0.17868346 -0.44060537 -212.39616 0 1285400 -212.39616 -212.39616 -0.44271454 -0.17116791 -0.49012317 -0.66685254 -212.39616 0 1285500 -212.39616 -212.39616 -0.025861901 -0.0049665974 -0.015704326 -0.056914781 -212.39616 0 1285600 -212.39616 -212.39616 -0.02590114 -0.071409075 0.0072722539 -0.013566599 -212.39616 0 1285700 -212.39616 -212.39616 -0.028645406 -0.022552604 -0.065798594 0.0024149785 -212.39616 0 1285800 -212.39616 -212.39616 -0.00085774286 0.00077351084 -0.00097651443 -0.002370225 -212.39616 0 1285900 -212.39616 -212.39616 -3.3888645e-05 -0.00063798164 0.0004446507 9.1665008e-05 -212.39616 0 1286000 -212.39616 -212.39616 -0.00015434651 4.0843804e-05 -4.0626744e-05 -0.00046325658 -212.39616 0 1286100 -212.39616 -212.39616 -6.8290916e-06 -8.4046945e-05 -9.5463602e-05 0.00015902327 -212.39616 0 1286200 -212.39616 -212.39616 -2.8782097e-05 -2.8767791e-05 -2.901307e-05 -2.8565429e-05 -212.39616 0 1286300 -212.39616 -212.39616 -3.3715117e-09 -5.0500327e-08 4.1800202e-08 -1.4144095e-09 -212.39616 0 1286372 -212.39616 -212.39616 7.0496027e-09 4.2153064e-09 1.0810559e-08 6.1229432e-09 -212.39616 0 Loop time of 39.1964 on 1 procs for 1271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395577271 -212.396157827 -212.396157827 Force two-norm initial, final = 0.302567 5.04198e-11 Force max component initial, final = 0.252743 3.38657e-11 Final line search alpha, max atom move = 1 3.38657e-11 Iterations, force evaluations = 1271 2541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.305 | 36.305 | 36.305 | 0.0 | 92.62 Neigh | 0.76304 | 0.76304 | 0.76304 | 0.0 | 1.95 Comm | 0.60039 | 0.60039 | 0.60039 | 0.0 | 1.53 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 0.01 Other | | 1.524 | | | 3.89 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: 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 = 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 : 1286372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286372 -212.34564 -212.34564 21.557009 -10.781902 -41.338117 116.79105 -212.34564 0 1286400 -212.34673 -212.34673 -0.41072685 -1.5100695 0.46482257 -0.18693359 -212.34673 0 1286500 -212.34683 -212.34683 -0.11977419 1.0224112 -0.37813345 -1.0036003 -212.34683 0 1286600 -212.34684 -212.34684 0.16215812 -0.63483764 0.095715421 1.0255966 -212.34684 0 1286700 -212.34684 -212.34684 0.25882603 0.045514156 0.52999996 0.20096398 -212.34684 0 1286800 -212.34684 -212.34684 -0.0038999283 -0.02169556 -0.016092004 0.026087779 -212.34684 0 1286900 -212.34684 -212.34684 -0.0067767991 -0.015315788 -0.020292369 0.015277759 -212.34684 0 1286957 -212.34684 -212.34684 -0.0022710817 -0.0018512659 0.0039539507 -0.0089159299 -212.34684 0 Loop time of 18.1345 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.345635455 -212.346838236 -212.346838236 Force two-norm initial, final = 0.397562 3.12955e-05 Force max component initial, final = 0.365801 2.79203e-05 Final line search alpha, max atom move = 1 2.79203e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.807 | 16.807 | 16.807 | 0.0 | 92.68 Neigh | 0.26709 | 0.26709 | 0.26709 | 0.0 | 1.47 Comm | 0.28967 | 0.28967 | 0.28967 | 0.0 | 1.60 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.01 Other | | 0.7696 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1286957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286957 -212.28303 -212.28303 27.374176 -31.490397 -33.27557 146.88849 -212.28303 0 1287000 -212.28477 -212.28477 1.389079 0.89899173 2.3390521 0.92919303 -212.28477 0 1287100 -212.2849 -212.2849 -0.21263334 -0.36447177 0.066024473 -0.33945273 -212.2849 0 1287200 -212.2849 -212.2849 0.2126809 0.17172135 0.23666942 0.22965194 -212.2849 0 1287300 -212.2849 -212.2849 0.20371754 0.10078692 0.41110097 0.099264717 -212.2849 0 1287400 -212.2849 -212.2849 0.0012906976 0.00068054852 -0.0018950653 0.0050866097 -212.2849 0 1287500 -212.2849 -212.2849 0.00062230163 -0.0033255707 -0.00063276132 0.0058252369 -212.2849 0 1287600 -212.2849 -212.2849 -0.0037365589 -0.0065533609 -0.010135762 0.0054794462 -212.2849 0 1287700 -212.2849 -212.2849 -8.0757759e-06 5.1064694e-06 -2.6652852e-05 -2.6809446e-06 -212.2849 0 1287766 -212.2849 -212.2849 -6.4521104e-07 -9.7293838e-07 -1.1865812e-06 2.2388649e-07 -212.2849 0 Loop time of 25.1498 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 = -212.283030691 -212.284901475 -212.284901475 Force two-norm initial, final = 0.492414 5.08996e-09 Force max component initial, final = 0.460137 3.71795e-09 Final line search alpha, max atom move = 1 3.71795e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.138 | 23.138 | 23.138 | 0.0 | 92.00 Neigh | 0.70494 | 0.70494 | 0.70494 | 0.0 | 2.80 Comm | 0.27629 | 0.27629 | 0.27629 | 0.0 | 1.10 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 0.01 Other | | 1.028 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1287766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287766 -212.21201 -212.21201 31.009067 -51.441181 -26.276023 170.74441 -212.21201 0 1287800 -212.21417 -212.21417 -4.3752813 -6.9735981 -0.85656968 -5.295676 -212.21417 0 1287900 -212.2144 -212.2144 0.13676755 5.8753041 -7.8787739 2.4137725 -212.2144 0 1288000 -212.21445 -212.21445 0.067619532 -2.2053929 0.9085223 1.4997292 -212.21445 0 1288100 -212.21446 -212.21446 0.26077379 0.061703043 1.1087908 -0.38817241 -212.21446 0 1288200 -212.21446 -212.21446 -0.099231126 -0.13938563 -0.064378827 -0.093928923 -212.21446 0 1288300 -212.21446 -212.21446 -0.015319244 -0.0074561736 -0.00015099677 -0.038350562 -212.21446 0 1288395 -212.21446 -212.21446 7.8605434e-05 8.9142824e-05 -2.6339289e-05 0.00017301277 -212.21446 0 Loop time of 20.9419 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.212006296 -212.214460005 -212.214460005 Force two-norm initial, final = 0.576485 8.25688e-07 Force max component initial, final = 0.534967 5.41946e-07 Final line search alpha, max atom move = 1 5.41946e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 87.65 Neigh | 1.4867 | 1.4867 | 1.4867 | 0.0 | 7.10 Comm | 0.26699 | 0.26699 | 0.26699 | 0.0 | 1.27 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.01 Other | | 0.8303 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 199 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 : 1288395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288395 -212.13691 -212.13691 34.042723 -62.286983 -20.131413 184.54657 -212.13691 0 1288400 -212.13868 -212.13868 -24.275397 -1.8367198 -42.166125 -28.823347 -212.13868 0 1288500 -212.13965 -212.13965 0.71918834 0.39191075 0.3889512 1.3767031 -212.13965 0 1288600 -212.13967 -212.13967 -0.53737658 -0.9209132 -0.015252172 -0.67596438 -212.13967 0 1288700 -212.13968 -212.13968 -0.044145503 -0.094348588 -0.038527732 0.00043981037 -212.13968 0 1288800 -212.13968 -212.13968 -0.029939156 -0.00091001007 -0.069546563 -0.019360895 -212.13968 0 1288900 -212.13968 -212.13968 -0.00040367544 -0.0016214822 0.0031524778 -0.0027420219 -212.13968 0 1289000 -212.13968 -212.13968 -4.021127e-05 -2.8320817e-05 -4.2812264e-05 -4.950073e-05 -212.13968 0 1289100 -212.13968 -212.13968 1.4589843e-08 1.2582497e-08 3.3882443e-09 2.7798786e-08 -212.13968 0 1289200 -212.13968 -212.13968 5.7376409e-09 4.3616602e-09 6.6538085e-09 6.197454e-09 -212.13968 0 Loop time of 24.9908 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 = -212.136909919 -212.139675184 -212.139675184 Force two-norm initial, final = 0.625987 5.65711e-11 Force max component initial, final = 0.578339 2.08564e-11 Final line search alpha, max atom move = 1 2.08564e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.622 | 22.622 | 22.622 | 0.0 | 90.52 Neigh | 1.0769 | 1.0769 | 1.0769 | 0.0 | 4.31 Comm | 0.32891 | 0.32891 | 0.32891 | 0.0 | 1.32 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.01 Other | | 0.961 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1289200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289200 -212.06174 -212.06174 32.601341 -74.437364 -13.207799 185.44918 -212.06174 0 1289300 -212.0644 -212.0644 -2.8781036 0.02865026 -6.4035951 -2.259366 -212.0644 0 1289400 -212.06446 -212.06446 -5.236704 2.2460479 -10.079492 -7.8766677 -212.06446 0 1289500 -212.06448 -212.06448 -0.37511799 0.98090587 -0.99707832 -1.1091815 -212.06448 0 1289600 -212.06448 -212.06448 0.10286001 0.64329979 -0.21157183 -0.12314792 -212.06448 0 1289700 -212.06448 -212.06448 0.070412472 0.27060829 -0.050586081 -0.0087847955 -212.06448 0 1289800 -212.06448 -212.06448 0.042549126 0.079895261 0.15511621 -0.10736409 -212.06448 0 1289900 -212.06448 -212.06448 -0.0029902625 0.031192086 -0.06702001 0.026857136 -212.06448 0 1290000 -212.06448 -212.06448 0.0018941214 0.00051348595 0.002887983 0.0022808952 -212.06448 0 1290100 -212.06448 -212.06448 -0.0002591959 -0.00039231866 -0.00019209497 -0.00019317406 -212.06448 0 1290200 -212.06448 -212.06448 8.8560614e-05 4.4561102e-05 0.00010535672 0.00011576402 -212.06448 0 1290300 -212.06448 -212.06448 -2.7486396e-09 -8.9945794e-09 -9.29511e-08 9.369976e-08 -212.06448 0 1290376 -212.06448 -212.06448 5.9423821e-10 -4.7449238e-09 -1.054039e-09 7.5816775e-09 -212.06448 0 Loop time of 36.7214 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.061740245 -212.064482401 -212.064482401 Force two-norm initial, final = 0.64 6.60477e-11 Force max component initial, final = 0.581313 2.37605e-11 Final line search alpha, max atom move = 1 2.37605e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.026 | 34.026 | 34.026 | 0.0 | 92.66 Neigh | 0.9083 | 0.9083 | 0.9083 | 0.0 | 2.47 Comm | 0.41452 | 0.41452 | 0.41452 | 0.0 | 1.13 Output | 0.02086 | 0.02086 | 0.02086 | 0.0 | 0.06 Modify | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 0.01 Other | | 1.349 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1290376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290376 -212.08728 -212.08728 -9.2723515 2.0648392 24.557574 -54.439468 -212.08728 0 1290400 -212.08749 -212.08749 -0.61521165 -0.53855246 -2.6110374 1.3039549 -212.08749 0 1290500 -212.08752 -212.08752 1.1593997 0.87986591 1.7620175 0.83631561 -212.08752 0 1290600 -212.08752 -212.08752 0.13443343 0.14806843 0.26198961 -0.006757749 -212.08752 0 1290700 -212.08752 -212.08752 0.18992835 0.095935953 0.39622294 0.07762617 -212.08752 0 1290800 -212.08752 -212.08752 -0.049057483 -0.001353099 -0.096461012 -0.049358339 -212.08752 0 1290890 -212.08752 -212.08752 -0.00075389369 -0.0012623462 -0.00083140997 -0.00016792487 -212.08752 0 Loop time of 15.9591 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 = -212.087276853 -212.087524585 -212.087524585 Force two-norm initial, final = 0.190898 1.10535e-05 Force max component initial, final = 0.170689 3.95769e-06 Final line search alpha, max atom move = 1 3.95769e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.724 | 14.724 | 14.724 | 0.0 | 92.26 Neigh | 0.25266 | 0.25266 | 0.25266 | 0.0 | 1.58 Comm | 0.34902 | 0.34902 | 0.34902 | 0.0 | 2.19 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.6318 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1290890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290890 -212.01541 -212.01541 27.934291 -79.797905 -7.3691154 170.96989 -212.01541 0 1290900 -212.0172 -212.0172 -0.70364384 5.0430757 6.0445601 -13.198567 -212.0172 0 1291000 -212.01774 -212.01774 -2.920842 -3.0406556 -1.1497472 -4.5721233 -212.01774 0 1291100 -212.01774 -212.01774 0.10309821 -0.38925707 0.35723868 0.34131303 -212.01774 0 1291200 -212.01774 -212.01774 0.35364566 -0.03665915 0.4469677 0.65062844 -212.01774 0 1291300 -212.01774 -212.01774 -0.021996207 0.029862026 0.0041453703 -0.099996018 -212.01774 0 1291400 -212.01774 -212.01774 0.020646805 0.04463995 0.02138573 -0.0040852643 -212.01774 0 1291500 -212.01774 -212.01774 0.0070391713 -0.024053431 0.0061725201 0.038998425 -212.01774 0 1291600 -212.01774 -212.01774 3.6142174e-05 -0.0002107712 0.00045743232 -0.0001382346 -212.01774 0 1291700 -212.01774 -212.01774 2.009834e-06 1.2812368e-05 -3.4270365e-06 -3.355829e-06 -212.01774 0 1291745 -212.01774 -212.01774 -1.1627227e-07 -1.921293e-06 -2.1803032e-06 3.7527794e-06 -212.01774 0 Loop time of 26.4537 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.015409637 -212.017739246 -212.017739246 Force two-norm initial, final = 0.603103 2.93885e-08 Force max component initial, final = 0.536018 1.17632e-08 Final line search alpha, max atom move = 1 1.17632e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.517 | 24.517 | 24.517 | 0.0 | 92.68 Neigh | 0.47654 | 0.47654 | 0.47654 | 0.0 | 1.80 Comm | 0.44141 | 0.44141 | 0.44141 | 0.0 | 1.67 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0019279 | 0.0019279 | 0.0019279 | 0.0 | 0.01 Other | | 1.017 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1291745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291745 -211.95157 -211.95157 27.861632 -74.322428 -4.3815518 162.28887 -211.95157 0 1291800 -211.95349 -211.95349 -0.46232441 -1.5137045 0.59662926 -0.469898 -211.95349 0 1291900 -211.95355 -211.95355 -0.60924935 -0.30594726 -0.30406393 -1.2177369 -211.95355 0 1292000 -211.95356 -211.95356 -0.060127445 -0.065963848 -0.16053095 0.046112464 -211.95356 0 1292100 -211.95356 -211.95356 -0.026069059 -0.032677173 0.062609509 -0.10813951 -211.95356 0 1292200 -211.95356 -211.95356 0.0069177753 -0.0059009353 0.00400908 0.022645181 -211.95356 0 1292300 -211.95356 -211.95356 0.0050595746 0.004757475 0.0010458217 0.009375427 -211.95356 0 1292400 -211.95356 -211.95356 -0.0048249889 -0.0085891458 -0.0040302794 -0.0018555414 -211.95356 0 1292500 -211.95356 -211.95356 -6.727406e-07 0.00060899258 -0.00037977346 -0.00023123734 -211.95356 0 1292600 -211.95356 -211.95356 -3.203388e-07 -4.906124e-07 -3.6829358e-07 -1.0211041e-07 -211.95356 0 1292676 -211.95356 -211.95356 1.1516862e-08 -1.0271765e-08 -1.0324889e-07 1.4807124e-07 -211.95356 0 Loop time of 28.979 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 = -211.951568972 -211.953557076 -211.953557076 Force two-norm initial, final = 0.569962 7.5397e-10 Force max component initial, final = 0.508911 4.64246e-10 Final line search alpha, max atom move = 1 4.64246e-10 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.508 | 26.508 | 26.508 | 0.0 | 91.47 Neigh | 0.66114 | 0.66114 | 0.66114 | 0.0 | 2.28 Comm | 0.51946 | 0.51946 | 0.51946 | 0.0 | 1.79 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.042743 | 0.042743 | 0.042743 | 0.0 | 0.15 Other | | 1.247 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 87 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 : 1292676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292676 -211.89577 -211.89577 24.371143 -67.216805 -2.5549937 142.88523 -211.89577 0 1292700 -211.8971 -211.8971 -3.4667547 4.2526849 32.034512 -46.687461 -211.8971 0 1292800 -211.89729 -211.89729 0.63453865 -0.51901066 -0.03363703 2.4562636 -211.89729 0 1292900 -211.89729 -211.89729 -0.5734026 -1.0251008 -0.53088215 -0.16422487 -211.89729 0 1293000 -211.8973 -211.8973 -0.031955549 -0.12960591 0.33726398 -0.30352471 -211.8973 0 1293100 -211.8973 -211.8973 0.012129928 0.021718914 0.026433521 -0.011762651 -211.8973 0 1293200 -211.8973 -211.8973 0.0035726217 0.0039779432 0.0031602907 0.0035796311 -211.8973 0 1293300 -211.8973 -211.8973 -0.00071352168 0.00054012905 -0.0018435159 -0.00083717815 -211.8973 0 1293400 -211.8973 -211.8973 5.6746687e-07 1.6644525e-06 -4.2982353e-07 4.6777167e-07 -211.8973 0 1293500 -211.8973 -211.8973 4.8301209e-09 3.0461644e-09 7.3062841e-09 4.1379144e-09 -211.8973 0 1293600 -211.8973 -211.8973 1.8951386e-09 2.9592863e-09 -2.5870297e-10 2.9848323e-09 -211.8973 0 1293688 -211.8973 -211.8973 -3.7056032e-10 -2.1900041e-10 -2.124388e-10 -6.8024175e-10 -211.8973 0 Loop time of 31.4096 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.895772757 -211.897295749 -211.897295749 Force two-norm initial, final = 0.504052 2.44633e-12 Force max component initial, final = 0.448161 2.13329e-12 Final line search alpha, max atom move = 1 2.13329e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.037 | 29.037 | 29.037 | 0.0 | 92.45 Neigh | 0.57298 | 0.57298 | 0.57298 | 0.0 | 1.82 Comm | 0.51613 | 0.51613 | 0.51613 | 0.0 | 1.64 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.07 Other | | 1.261 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293688 -211.84982 -211.84982 20.270366 -55.217169 -2.1100914 118.13836 -211.84982 0 1293700 -211.85062 -211.85062 -9.3734332 -12.968817 -10.912025 -4.239457 -211.85062 0 1293800 -211.85085 -211.85085 0.68768006 -0.24880886 0.46760516 1.8442439 -211.85085 0 1293900 -211.85085 -211.85085 -0.86081135 -0.21869752 -0.99665777 -1.3670788 -211.85085 0 1294000 -211.85085 -211.85085 0.17937926 -0.17851729 0.089606526 0.62704854 -211.85085 0 1294100 -211.85086 -211.85086 1.8520461 2.7668615 0.81225929 1.9770175 -211.85086 0 1294200 -211.85086 -211.85086 -0.00076708569 -0.0016077182 0.00049958957 -0.0011931284 -211.85086 0 1294300 -211.85086 -211.85086 -0.00027929595 -0.0012547337 0.0022905951 -0.0018737493 -211.85086 0 1294400 -211.85086 -211.85086 -7.7304608e-05 -9.4800271e-05 -6.4006602e-05 -7.3106949e-05 -211.85086 0 1294500 -211.85086 -211.85086 4.4325611e-07 4.7682644e-07 4.2491114e-07 4.2803074e-07 -211.85086 0 1294600 -211.85086 -211.85086 1.7850007e-08 1.6705875e-08 2.5793581e-08 1.1050567e-08 -211.85086 0 1294700 -211.85086 -211.85086 7.8307715e-09 1.2236698e-08 1.5251048e-09 9.730512e-09 -211.85086 0 1294722 -211.85086 -211.85086 3.6498508e-10 1.0111539e-09 -3.5740188e-10 4.4120322e-10 -211.85086 0 Loop time of 31.7877 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.849817277 -211.850861352 -211.850861352 Force two-norm initial, final = 0.416304 6.59631e-12 Force max component initial, final = 0.370614 3.17318e-12 Final line search alpha, max atom move = 1 3.17318e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.111 | 29.111 | 29.111 | 0.0 | 91.58 Neigh | 0.73562 | 0.73562 | 0.73562 | 0.0 | 2.31 Comm | 0.45819 | 0.45819 | 0.45819 | 0.0 | 1.44 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0022738 | 0.0022738 | 0.0022738 | 0.0 | 0.01 Other | | 1.48 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1294722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294722 -211.81501 -211.81501 17.012255 -39.680522 -0.47077002 91.188056 -211.81501 0 1294800 -211.8156 -211.8156 0.23892607 -0.39979781 0.21886402 0.89771199 -211.8156 0 1294900 -211.81561 -211.81561 0.042699548 0.26911131 -0.12091575 -0.020096914 -211.81561 0 1295000 -211.81561 -211.81561 0.2665132 -0.12332746 0.5804142 0.34245286 -211.81561 0 1295100 -211.81561 -211.81561 0.27014877 0.051701209 -0.73059774 1.4893428 -211.81561 0 1295200 -211.81562 -211.81562 -0.1299866 -0.11629788 -0.08431551 -0.18934642 -211.81562 0 1295300 -211.81562 -211.81562 0.0015504512 -0.0068742896 0.036562117 -0.025036474 -211.81562 0 1295400 -211.81562 -211.81562 0.0023896276 0.0045708896 0.0017847178 0.0008132754 -211.81562 0 1295498 -211.81562 -211.81562 -1.6649969e-06 -1.3538709e-06 -1.7580587e-06 -1.8830611e-06 -211.81562 0 Loop time of 23.9504 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 = -211.815014399 -211.815617044 -211.815617044 Force two-norm initial, final = 0.317484 5.8646e-08 Force max component initial, final = 0.286115 1.29323e-08 Final line search alpha, max atom move = 0.5 6.46616e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.154 | 22.154 | 22.154 | 0.0 | 92.50 Neigh | 0.29552 | 0.29552 | 0.29552 | 0.0 | 1.23 Comm | 0.49155 | 0.49155 | 0.49155 | 0.0 | 2.05 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.01 Other | | 1.008 | | | 4.21 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: 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 = 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 : 1295498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295498 -211.79217 -211.79217 10.229448 -28.089498 1.3492031 57.428639 -211.79217 0 1295500 -211.7922 -211.7922 6.4661115 10.295753 7.9227449 1.1798363 -211.7922 0 1295600 -211.79243 -211.79243 0.26644423 0.73483053 -0.30963136 0.37413353 -211.79243 0 1295700 -211.79243 -211.79243 -0.091767878 -0.010115282 0.036503426 -0.30169178 -211.79243 0 1295800 -211.79243 -211.79243 0.099908666 0.048338522 0.038773957 0.21261352 -211.79243 0 1295900 -211.79243 -211.79243 -0.0057251093 0.0043273367 -0.00030940516 -0.021193259 -211.79243 0 1296000 -211.79243 -211.79243 -0.033849833 -0.046361134 -0.04481229 -0.010376075 -211.79243 0 1296093 -211.79243 -211.79243 0.0011164868 0.0015230324 0.0033974909 -0.0015710629 -211.79243 0 Loop time of 18.4371 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 = -211.792171526 -211.792432055 -211.792432055 Force two-norm initial, final = 0.20438 1.57113e-05 Force max component initial, final = 0.180214 1.06621e-05 Final line search alpha, max atom move = 1 1.06621e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.861 | 16.861 | 16.861 | 0.0 | 91.45 Neigh | 0.48282 | 0.48282 | 0.48282 | 0.0 | 2.62 Comm | 0.27351 | 0.27351 | 0.27351 | 0.0 | 1.48 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.01 Other | | 0.8179 | | | 4.44 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: 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 = 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 : 1296093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296093 -211.78177 -211.78177 5.1874245 -12.124522 1.7067812 25.980015 -211.78177 0 1296100 -211.78181 -211.78181 -1.3607185 -5.1980448 -0.53247078 1.64836 -211.78181 0 1296200 -211.78182 -211.78182 0.059667042 -0.045112898 0.063080322 0.1610337 -211.78182 0 1296300 -211.78182 -211.78182 0.042711158 0.090233031 0.029444809 0.0084556325 -211.78182 0 1296400 -211.78182 -211.78182 0.10805573 0.13178234 0.26465241 -0.072267557 -211.78182 0 1296500 -211.78182 -211.78182 0.062412976 0.074255051 -0.0091096492 0.12209353 -211.78182 0 1296600 -211.78182 -211.78182 0.0069135511 0.00029791481 0.0086150257 0.011827713 -211.78182 0 1296700 -211.78182 -211.78182 0.011400882 0.013804408 0.012259163 0.0081390759 -211.78182 0 1296796 -211.78182 -211.78182 0.0010812852 0.0018869862 -0.0006317889 0.0019886584 -211.78182 0 Loop time of 21.4213 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 = -211.781765031 -211.781824324 -211.781824324 Force two-norm initial, final = 0.0920601 1.21045e-05 Force max component initial, final = 0.0815348 6.24104e-06 Final line search alpha, max atom move = 1 6.24104e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.034 | 20.034 | 20.034 | 0.0 | 93.53 Neigh | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.47 Comm | 0.26253 | 0.26253 | 0.26253 | 0.0 | 1.23 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.01 Other | | 1.021 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1296796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296796 -211.78398 -211.78398 -4.1687674 -2.8338785 -1.4242038 -8.2482198 -211.78398 0 1296800 -211.78399 -211.78399 -4.6383019 1.7000605 -10.255173 -5.3597933 -211.78399 0 1296900 -211.78399 -211.78399 -0.040812797 -0.08950993 0.054372083 -0.087300544 -211.78399 0 1297000 -211.78399 -211.78399 -0.065317495 -0.11705445 0.045051574 -0.12394961 -211.78399 0 1297100 -211.78399 -211.78399 -0.0032773665 0.0052189552 -0.019386917 0.004335862 -211.78399 0 1297200 -211.78399 -211.78399 -2.5382625e-05 -7.8560409e-05 -0.0001008791 0.00010329163 -211.78399 0 1297300 -211.78399 -211.78399 -2.4208407e-08 -1.3726046e-07 4.8267254e-08 1.6367985e-08 -211.78399 0 1297400 -211.78399 -211.78399 -1.8446737e-09 -6.8333569e-09 5.9257869e-09 -4.626451e-09 -211.78399 0 1297500 -211.78399 -211.78399 -3.0314244e-10 -3.965398e-09 9.9758645e-10 2.0583842e-09 -211.78399 0 1297513 -211.78399 -211.78399 -9.3050806e-10 -1.0031359e-09 -7.7917008e-10 -1.0092182e-09 -211.78399 0 Loop time of 21.8133 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 = -211.783981941 -211.783989875 -211.783989875 Force two-norm initial, final = 0.0285362 5.8235e-12 Force max component initial, final = 0.025887 3.16739e-12 Final line search alpha, max atom move = 1 3.16739e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.601 | 20.601 | 20.601 | 0.0 | 94.44 Neigh | 0.042498 | 0.042498 | 0.042498 | 0.0 | 0.19 Comm | 0.35206 | 0.35206 | 0.35206 | 0.0 | 1.61 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.01 Other | | 0.8158 | | | 3.74 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: 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 : 1297513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297513 -211.79874 -211.79874 -5.2349697 17.946202 -0.016323332 -33.634788 -211.79874 0 1297600 -211.79884 -211.79884 -0.022111114 -0.096585933 0.1178029 -0.087550311 -211.79884 0 1297700 -211.79884 -211.79884 -0.040213909 0.046830178 -0.13548115 -0.031990753 -211.79884 0 1297800 -211.79884 -211.79884 0.049711161 0.091174004 -0.034025657 0.091985137 -211.79884 0 1297900 -211.79884 -211.79884 0.047385786 0.052374633 -0.04891128 0.13869401 -211.79884 0 1298000 -211.79884 -211.79884 0.0069648618 -0.0072599479 0.00062227302 0.02753226 -211.79884 0 1298100 -211.79884 -211.79884 -0.0069165563 -0.020089166 -0.0098069582 0.0091464559 -211.79884 0 1298120 -211.79884 -211.79884 0.014157359 0.01714288 0.0057009974 0.0196282 -211.79884 0 Loop time of 18.5293 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 = -211.798740357 -211.79884091 -211.79884091 Force two-norm initial, final = 0.122131 8.70218e-05 Force max component initial, final = 0.10556 6.1603e-05 Final line search alpha, max atom move = 1 6.1603e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 91.89 Neigh | 0.18442 | 0.18442 | 0.18442 | 0.0 | 1.00 Comm | 0.40282 | 0.40282 | 0.40282 | 0.0 | 2.17 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.01 Other | | 0.9134 | | | 4.93 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: 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 = 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 : 1298120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298120 -211.82573 -211.82573 -11.910609 30.320506 -0.16598722 -65.886345 -211.82573 0 1298200 -211.82607 -211.82607 0.63739608 1.5850004 0.26720495 0.059982868 -211.82607 0 1298300 -211.82608 -211.82608 0.25600888 1.1422877 -0.50334817 0.12908708 -211.82608 0 1298400 -211.82608 -211.82608 -0.29145201 -0.006894005 -0.70544601 -0.162016 -211.82608 0 1298500 -211.82609 -211.82609 0.2721352 0.34884975 0.10533137 0.36222447 -211.82609 0 1298600 -211.82609 -211.82609 0.015564253 0.013327123 0.019811815 0.013553822 -211.82609 0 1298700 -211.82609 -211.82609 0.00079770208 0.0010776858 0.001242889 7.2531362e-05 -211.82609 0 1298750 -211.82609 -211.82609 -0.0025979393 -0.0034217714 -0.0028389417 -0.001533105 -211.82609 0 Loop time of 19.8477 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.825730161 -211.826086109 -211.826086109 Force two-norm initial, final = 0.231804 1.50528e-05 Force max component initial, final = 0.206767 1.07362e-05 Final line search alpha, max atom move = 1 1.07362e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.968 | 17.968 | 17.968 | 0.0 | 90.53 Neigh | 0.70286 | 0.70286 | 0.70286 | 0.0 | 3.54 Comm | 0.38239 | 0.38239 | 0.38239 | 0.0 | 1.93 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.11 Other | | 0.7728 | | | 3.89 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: 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 = 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 : 1298750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298750 -211.86433 -211.86433 -17.024377 45.094134 1.0167119 -97.183976 -211.86433 0 1298800 -211.865 -211.865 -2.5734702 -5.6706799 -0.39214608 -1.6575847 -211.865 0 1298900 -211.86504 -211.86504 0.18603377 1.5433076 -1.1582586 0.17305235 -211.86504 0 1299000 -211.86504 -211.86504 0.00010830587 -0.2607701 -0.14156387 0.40265888 -211.86504 0 1299100 -211.86504 -211.86504 -0.060104449 -0.018744636 -0.036516715 -0.125052 -211.86504 0 1299200 -211.86504 -211.86504 -0.021016976 -0.012668113 -0.013397808 -0.036985008 -211.86504 0 1299300 -211.86504 -211.86504 -7.2285825e-06 -9.1765017e-06 -2.1624363e-05 9.1151168e-06 -211.86504 0 1299400 -211.86504 -211.86504 -2.2016404e-06 -1.4381893e-05 1.3558149e-05 -5.7811773e-06 -211.86504 0 1299500 -211.86504 -211.86504 5.404964e-08 6.2463379e-08 5.0400998e-08 4.9284543e-08 -211.86504 0 1299600 -211.86504 -211.86504 -7.5597726e-09 -1.7010033e-08 1.147474e-08 -1.7144025e-08 -211.86504 0 1299700 -211.86504 -211.86504 -3.9157736e-09 -7.2250933e-09 -7.340545e-10 -3.788173e-09 -211.86504 0 1299717 -211.86504 -211.86504 8.5478338e-10 1.975554e-09 2.0974425e-09 -1.5086464e-09 -211.86504 0 Loop time of 29.8216 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 = -211.864326017 -211.865039924 -211.865039924 Force two-norm initial, final = 0.341933 1.08086e-11 Force max component initial, final = 0.304954 6.58098e-12 Final line search alpha, max atom move = 1 6.58098e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.508 | 27.508 | 27.508 | 0.0 | 92.24 Neigh | 0.53008 | 0.53008 | 0.53008 | 0.0 | 1.78 Comm | 0.53117 | 0.53117 | 0.53117 | 0.0 | 1.78 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.01 Other | | 1.25 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1299717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299717 -211.91359 -211.91359 -20.460617 56.391897 2.4904625 -120.26421 -211.91359 0 1299800 -211.91472 -211.91472 -0.032613921 0.20739449 0.44197684 -0.74721309 -211.91472 0 1299900 -211.91473 -211.91473 0.43425508 0.49088969 0.49765526 0.31422029 -211.91473 0 1300000 -211.91474 -211.91474 -0.013508904 -0.081176179 -0.074132854 0.11478232 -211.91474 0 1300100 -211.91474 -211.91474 -0.032474009 -0.040619982 -0.020452725 -0.036349321 -211.91474 0 1300200 -211.91474 -211.91474 -0.00033930693 -0.0011121029 -0.00079168983 0.00088587191 -211.91474 0 1300300 -211.91474 -211.91474 -2.4873815e-05 -1.053965e-05 -1.8592532e-05 -4.5489262e-05 -211.91474 0 1300400 -211.91474 -211.91474 -3.3063096e-06 -9.0814807e-07 -4.5011221e-06 -4.5096585e-06 -211.91474 0 1300500 -211.91474 -211.91474 4.5057377e-09 6.5315775e-07 -4.2977698e-07 -2.0986355e-07 -211.91474 0 1300583 -211.91474 -211.91474 -7.2431218e-10 -4.4448356e-08 2.0236977e-08 2.2038443e-08 -211.91474 0 Loop time of 26.8942 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 = -211.913593488 -211.914736392 -211.914736392 Force two-norm initial, final = 0.424189 1.68793e-10 Force max component initial, final = 0.377323 1.39405e-10 Final line search alpha, max atom move = 1 1.39405e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.846 | 24.846 | 24.846 | 0.0 | 92.38 Neigh | 0.52163 | 0.52163 | 0.52163 | 0.0 | 1.94 Comm | 0.54465 | 0.54465 | 0.54465 | 0.0 | 2.03 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.08 Other | | 0.9596 | | | 3.57 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: 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 = 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 : 1300583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300583 -211.97201 -211.97201 -22.658444 67.396256 4.6527773 -140.02437 -211.97201 0 1300600 -211.97331 -211.97331 3.7858336 9.1213667 3.0329845 -0.79685044 -211.97331 0 1300700 -211.97358 -211.97358 -0.73119412 -1.0681796 -0.86552844 -0.25987435 -211.97358 0 1300800 -211.9736 -211.9736 -0.19877213 -0.29208175 0.26806286 -0.57229749 -211.9736 0 1300900 -211.97361 -211.97361 -0.030934988 1.2537466 -0.60781983 -0.7387317 -211.97361 0 1301000 -211.97361 -211.97361 -0.15328507 -0.21194667 -0.13255218 -0.11535634 -211.97361 0 1301100 -211.97361 -211.97361 0.003800382 0.091266396 -0.015006776 -0.064858475 -211.97361 0 1301200 -211.97361 -211.97361 0.024647078 0.021051024 -0.011935263 0.064825473 -211.97361 0 1301300 -211.97361 -211.97361 0.0051154826 -0.00013085789 0.0029823218 0.012494984 -211.97361 0 1301400 -211.97361 -211.97361 7.1201199e-06 7.937742e-05 9.3430916e-05 -0.00015144798 -211.97361 0 1301500 -211.97361 -211.97361 1.0515341e-08 -4.8363981e-08 -9.6349076e-08 1.7625908e-07 -211.97361 0 1301600 -211.97361 -211.97361 1.1432283e-09 -9.271407e-10 1.8428772e-09 2.5139483e-09 -211.97361 0 1301700 -211.97361 -211.97361 2.5540048e-10 8.3334373e-12 4.6210664e-10 2.9576138e-10 -211.97361 0 1301729 -211.97361 -211.97361 7.6514949e-11 6.3567215e-10 7.9341851e-10 -1.1995458e-09 -211.97361 0 Loop time of 35.9834 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.97200803 -211.973606091 -211.973606091 Force two-norm initial, final = 0.496376 5.04194e-12 Force max component initial, final = 0.439244 3.76346e-12 Final line search alpha, max atom move = 1 3.76346e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.766 | 32.766 | 32.766 | 0.0 | 91.06 Neigh | 1.1297 | 1.1297 | 1.1297 | 0.0 | 3.14 Comm | 0.77324 | 0.77324 | 0.77324 | 0.0 | 2.15 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.002583 | 0.002583 | 0.002583 | 0.0 | 0.01 Other | | 1.311 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301729 -212.03772 -212.03772 -26.339837 70.930077 7.8022448 -157.75183 -212.03772 0 1301800 -212.03961 -212.03961 1.870601 2.5710993 -2.118684 5.1593877 -212.03961 0 1301900 -212.03972 -212.03972 -9.9058162 -6.3300954 -18.306705 -5.0806485 -212.03972 0 1302000 -212.03974 -212.03974 0.42721235 0.34590716 0.36930572 0.56642417 -212.03974 0 1302100 -212.03974 -212.03974 -0.05388808 0.044786454 -0.18641278 -0.020037916 -212.03974 0 1302200 -212.03974 -212.03974 0.10654691 0.042367627 0.071708277 0.20556482 -212.03974 0 1302300 -212.03974 -212.03974 0.0043709555 -0.0031924169 0.0016726196 0.014632664 -212.03974 0 1302344 -212.03974 -212.03974 -0.0014643445 -0.00066654394 0.00092960115 -0.0046560908 -212.03974 0 Loop time of 19.9167 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 = -212.037721263 -212.039744734 -212.039744734 Force two-norm initial, final = 0.55273 2.19442e-05 Force max component initial, final = 0.494759 1.46056e-05 Final line search alpha, max atom move = 1 1.46056e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 87.45 Neigh | 1.4108 | 1.4108 | 1.4108 | 0.0 | 7.08 Comm | 0.27762 | 0.27762 | 0.27762 | 0.0 | 1.39 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.01 Other | | 0.8103 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1302344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302344 -212.10823 -212.10823 -28.854209 72.560872 8.1136429 -167.23714 -212.10823 0 1302400 -212.11045 -212.11045 -8.3751929 -18.266689 -8.0463787 1.1874889 -212.11045 0 1302500 -212.11055 -212.11055 1.3564728 2.0092825 -1.4317246 3.4918603 -212.11055 0 1302600 -212.11055 -212.11055 0.19965836 -0.10075842 0.59769465 0.10203886 -212.11055 0 1302700 -212.11056 -212.11056 0.22991343 0.18230365 0.58734397 -0.079907324 -212.11056 0 1302800 -212.11056 -212.11056 -0.0042958957 -0.010871229 0.0075528011 -0.0095692596 -212.11056 0 1302900 -212.11056 -212.11056 -0.005885829 -0.029939389 0.015271878 -0.0029899757 -212.11056 0 1303000 -212.11056 -212.11056 0.0063897879 -0.0029429838 0.011365974 0.010746373 -212.11056 0 1303100 -212.11056 -212.11056 1.7587228e-05 -7.1085193e-05 -5.2904811e-05 0.00017675169 -212.11056 0 1303200 -212.11056 -212.11056 6.7871475e-05 4.5792519e-05 4.0518183e-05 0.00011730372 -212.11056 0 1303300 -212.11056 -212.11056 3.8799416e-09 3.234359e-08 -1.9461516e-08 -1.2422492e-09 -212.11056 0 1303400 -212.11056 -212.11056 -3.3575478e-09 -4.0337177e-09 -5.5985082e-09 -4.4041744e-10 -212.11056 0 1303451 -212.11056 -212.11056 2.0152405e-09 5.10163e-10 1.4535386e-10 5.3902047e-09 -212.11056 0 Loop time of 34.4853 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 = -212.108231469 -212.110557342 -212.110557342 Force two-norm initial, final = 0.582638 2.13214e-11 Force max component initial, final = 0.524393 1.69052e-11 Final line search alpha, max atom move = 1 1.69052e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.834 | 31.834 | 31.834 | 0.0 | 92.31 Neigh | 0.77927 | 0.77927 | 0.77927 | 0.0 | 2.26 Comm | 0.48569 | 0.48569 | 0.48569 | 0.0 | 1.41 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.07 Other | | 1.363 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1303451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303451 -212.18023 -212.18023 -30.624042 67.451412 11.398578 -170.72212 -212.18023 0 1303500 -212.18247 -212.18247 9.2695614 4.805055 14.605406 8.3982235 -212.18247 0 1303600 -212.18267 -212.18267 -0.35046043 0.41144142 -0.96350097 -0.49932176 -212.18267 0 1303700 -212.18267 -212.18267 -0.19882475 -0.0044706586 -0.94979442 0.35779083 -212.18267 0 1303800 -212.18267 -212.18267 0.019733968 0.062789964 -0.0064784765 0.0028904171 -212.18267 0 1303900 -212.18267 -212.18267 -0.0058282049 0.030575179 -0.013686014 -0.03437378 -212.18267 0 1304000 -212.18267 -212.18267 -0.00055245467 -0.0018669489 -0.0021698861 0.002379471 -212.18267 0 1304100 -212.18267 -212.18267 -3.2541374e-05 1.102282e-05 -0.00012781593 1.9168992e-05 -212.18267 0 1304200 -212.18267 -212.18267 1.5300767e-06 1.1443963e-06 1.22558e-06 2.2202536e-06 -212.18267 0 1304269 -212.18267 -212.18267 3.1861341e-08 7.5037087e-08 -1.5101133e-07 1.7155826e-07 -212.18267 0 Loop time of 25.8056 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 = -212.180230413 -212.182674815 -212.182674815 Force two-norm initial, final = 0.58729 7.56365e-10 Force max component initial, final = 0.535201 5.37945e-10 Final line search alpha, max atom move = 1 5.37945e-10 Iterations, force evaluations = 818 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.442 | 23.442 | 23.442 | 0.0 | 90.84 Neigh | 0.81787 | 0.81787 | 0.81787 | 0.0 | 3.17 Comm | 0.473 | 0.473 | 0.473 | 0.0 | 1.83 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.01 Other | | 1.07 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1304269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304269 -212.25002 -212.25002 -31.666889 56.495163 12.54635 -164.04218 -212.25002 0 1304300 -212.25208 -212.25208 -4.2233844 -9.747233 -0.11172271 -2.8111974 -212.25208 0 1304400 -212.25233 -212.25233 -0.84698924 -0.68194913 -0.9318246 -0.92719398 -212.25233 0 1304500 -212.25233 -212.25233 -0.4244968 -0.15451335 -0.68770997 -0.43126709 -212.25233 0 1304600 -212.25233 -212.25233 -0.19454517 -0.11837746 -0.14898412 -0.31627393 -212.25233 0 1304700 -212.25233 -212.25233 -0.016904921 -0.013227713 0.15942968 -0.19691673 -212.25233 0 1304730 -212.25233 -212.25233 -0.013321203 -0.016416249 -0.035493047 0.011945686 -212.25233 0 Loop time of 14.6303 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 = -212.25002333 -212.252330132 -212.252330132 Force two-norm initial, final = 0.555769 0.000137662 Force max component initial, final = 0.514143 0.000111222 Final line search alpha, max atom move = 1 0.000111222 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.401 | 13.401 | 13.401 | 0.0 | 91.60 Neigh | 0.55797 | 0.55797 | 0.55797 | 0.0 | 3.81 Comm | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.95 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.017298 | 0.017298 | 0.017298 | 0.0 | 0.12 Other | | 0.5148 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1304730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304730 -212.31346 -212.31346 -27.590011 42.575112 19.565459 -144.9106 -212.31346 0 1304800 -212.3153 -212.3153 -1.2867032 -17.596412 0.060280073 13.676023 -212.3153 0 1304900 -212.31536 -212.31536 1.13461 1.2692906 1.251736 0.88280351 -212.31536 0 1305000 -212.31536 -212.31536 0.72438115 -0.50748706 0.95993454 1.720696 -212.31536 0 1305100 -212.31537 -212.31537 0.62328116 1.9950627 0.51381719 -0.63903645 -212.31537 0 1305200 -212.31537 -212.31537 0.011868243 0.020443771 0.03095937 -0.015798411 -212.31537 0 1305300 -212.31537 -212.31537 0.0053645997 0.0160644 0.010083437 -0.010054038 -212.31537 0 1305400 -212.31537 -212.31537 -1.3292112e-05 0.00023329576 0.00011092207 -0.00038409417 -212.31537 0 1305500 -212.31537 -212.31537 -1.8509995e-06 -1.743511e-06 -1.7064335e-06 -2.1030539e-06 -212.31537 0 1305561 -212.31537 -212.31537 5.8616938e-07 6.5253544e-07 5.4572735e-08 1.0514e-06 -212.31537 0 Loop time of 26.5011 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.31345664 -212.315374477 -212.315374477 Force two-norm initial, final = 0.487092 4.34271e-09 Force max component initial, final = 0.454078 3.29529e-09 Final line search alpha, max atom move = 1 3.29529e-09 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.833 | 23.833 | 23.833 | 0.0 | 89.93 Neigh | 1.2097 | 1.2097 | 1.2097 | 0.0 | 4.56 Comm | 0.41464 | 0.41464 | 0.41464 | 0.0 | 1.56 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.022219 | 0.022219 | 0.022219 | 0.0 | 0.08 Other | | 1.022 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 132 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 : 1305561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305561 -212.36637 -212.36637 -21.910632 25.597357 26.579493 -117.90874 -212.36637 0 1305600 -212.36753 -212.36753 -2.4742611 3.1999033 -2.2802105 -8.342476 -212.36753 0 1305700 -212.36765 -212.36765 1.9628455 2.7938866 0.57619783 2.5184522 -212.36765 0 1305800 -212.36766 -212.36766 -0.083221484 0.18725841 -0.9916923 0.55476943 -212.36766 0 1305900 -212.36767 -212.36767 0.027151166 0.20837813 -0.18418158 0.057256942 -212.36767 0 1306000 -212.36767 -212.36767 0.011581147 1.7336384e-05 0.042009177 -0.0072830729 -212.36767 0 1306100 -212.36767 -212.36767 -0.0001610492 0.00078334768 -0.00039521529 -0.00087127998 -212.36767 0 1306200 -212.36767 -212.36767 -5.1685525e-05 -3.701782e-05 -5.1192502e-05 -6.6846254e-05 -212.36767 0 1306300 -212.36767 -212.36767 -1.8926576e-07 -3.3484811e-08 -2.2180691e-07 -3.1250556e-07 -212.36767 0 Loop time of 23.5138 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.366371679 -212.367665354 -212.367665354 Force two-norm initial, final = 0.395424 1.11544e-08 Force max component initial, final = 0.369392 2.65185e-09 Final line search alpha, max atom move = 0.5 1.32592e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.175 | 21.175 | 21.175 | 0.0 | 90.05 Neigh | 0.92049 | 0.92049 | 0.92049 | 0.0 | 3.91 Comm | 0.36127 | 0.36127 | 0.36127 | 0.0 | 1.54 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.01 Other | | 1.055 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1306300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306300 -212.40497 -212.40497 -15.574625 6.1674933 36.238503 -89.129871 -212.40497 0 1306400 -212.40565 -212.40565 -3.8171033 -7.0128804 -4.24663 -0.19179953 -212.40565 0 1306500 -212.40569 -212.40569 0.57995437 1.0594197 0.54170626 0.13873718 -212.40569 0 1306600 -212.40569 -212.40569 0.43183504 0.20823171 0.44858902 0.63868438 -212.40569 0 1306700 -212.40569 -212.40569 0.079364709 0.067490032 -0.076457772 0.24706187 -212.40569 0 1306800 -212.40569 -212.40569 0.00023956802 0.002076049 0.0030204895 -0.0043778344 -212.40569 0 1306806 -212.40569 -212.40569 0.00095597866 0.00083206818 0.0007215135 0.0013143543 -212.40569 0 Loop time of 17.165 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.404972319 -212.405691695 -212.405691695 Force two-norm initial, final = 0.307739 5.64792e-06 Force max component initial, final = 0.279191 4.11773e-06 Final line search alpha, max atom move = 1 4.11773e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 85.29 Neigh | 1.5815 | 1.5815 | 1.5815 | 0.0 | 9.21 Comm | 0.41254 | 0.41254 | 0.41254 | 0.0 | 2.40 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.01 Other | | 0.5293 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 200 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306806 -212.42692 -212.42692 -9.0432483 -20.334233 42.195621 -48.991132 -212.42692 0 1306900 -212.42716 -212.42716 0.08307613 -0.497236 1.0558516 -0.30938725 -212.42716 0 1307000 -212.42716 -212.42716 -0.07254237 -0.37754517 0.27052045 -0.11060239 -212.42716 0 1307100 -212.42716 -212.42716 -0.13271711 0.024953985 -0.022779818 -0.40032551 -212.42716 0 1307200 -212.42716 -212.42716 -0.025547859 -0.10951673 0.032498339 0.00037481483 -212.42716 0 1307300 -212.42716 -212.42716 0.00021113191 6.8583913e-05 0.00024191455 0.00032289728 -212.42716 0 1307400 -212.42716 -212.42716 9.1862296e-06 7.6844628e-06 1.2790939e-05 7.0832872e-06 -212.42716 0 1307500 -212.42716 -212.42716 1.4280085e-07 -9.497224e-07 5.4105284e-07 8.3707211e-07 -212.42716 0 1307559 -212.42716 -212.42716 -2.5849203e-08 -5.4805241e-08 -4.1066787e-08 1.8324418e-08 -212.42716 0 Loop time of 23.2678 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 = -212.426920932 -212.427163297 -212.427163297 Force two-norm initial, final = 0.215018 2.22267e-10 Force max component initial, final = 0.153443 1.71658e-10 Final line search alpha, max atom move = 1 1.71658e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.51 | 21.51 | 21.51 | 0.0 | 92.45 Neigh | 0.35772 | 0.35772 | 0.35772 | 0.0 | 1.54 Comm | 0.3503 | 0.3503 | 0.3503 | 0.0 | 1.51 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 1.047 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1307559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307559 -212.43165 -212.43165 0.793489 -40.013572 46.934885 -4.5408457 -212.43165 0 1307600 -212.43169 -212.43169 0.013875537 -0.10462812 0.082646882 0.063607847 -212.43169 0 1307700 -212.4317 -212.4317 0.082860947 0.21872385 0.040465567 -0.010606577 -212.4317 0 1307800 -212.4317 -212.4317 0.001351405 -0.0014041495 0.0031426741 0.0023156903 -212.4317 0 1307900 -212.4317 -212.4317 0.0018459087 0.00039776195 -0.004310375 0.0094503393 -212.4317 0 1308000 -212.4317 -212.4317 3.0377436e-05 4.482572e-05 -2.283207e-05 6.913866e-05 -212.4317 0 1308100 -212.4317 -212.4317 4.1785346e-06 -2.903806e-06 9.8599167e-06 5.579493e-06 -212.4317 0 1308200 -212.4317 -212.4317 1.3718319e-06 7.6851621e-07 2.1141317e-06 1.2328478e-06 -212.4317 0 1308300 -212.4317 -212.4317 2.2385464e-08 -1.716689e-07 -1.1663799e-06 1.4052052e-06 -212.4317 0 1308400 -212.4317 -212.4317 7.4827947e-10 -4.0108817e-09 -3.5460378e-09 9.8017579e-09 -212.4317 0 1308500 -212.4317 -212.4317 -3.1007677e-09 -2.5105595e-09 -1.782218e-09 -5.0095255e-09 -212.4317 0 1308600 -212.4317 -212.4317 -3.0437718e-09 -6.3622555e-09 1.0336119e-09 -3.8026718e-09 -212.4317 0 1308700 -212.4317 -212.4317 2.2370528e-10 5.3358252e-10 -2.0377799e-10 3.4131132e-10 -212.4317 0 1308723 -212.4317 -212.4317 4.2077623e-11 1.019103e-10 -1.6367054e-10 1.8799311e-10 -212.4317 0 Loop time of 35.3434 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.431654827 -212.431695244 -212.431695244 Force two-norm initial, final = 0.193928 1.04529e-12 Force max component initial, final = 0.146995 5.88783e-13 Final line search alpha, max atom move = 1 5.88783e-13 Iterations, force evaluations = 1164 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.994 | 32.994 | 32.994 | 0.0 | 93.35 Neigh | 0.075585 | 0.075585 | 0.075585 | 0.0 | 0.21 Comm | 0.51686 | 0.51686 | 0.51686 | 0.0 | 1.46 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.022947 | 0.022947 | 0.022947 | 0.0 | 0.06 Other | | 1.733 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308723 -212.42054 -212.42054 3.5944653 -62.627142 50.062337 23.348201 -212.42054 0 1308800 -212.42065 -212.42065 0.27020759 -0.60168244 1.5918635 -0.17955835 -212.42065 0 1308900 -212.42065 -212.42065 0.048441014 -0.02755812 0.11406663 0.058814535 -212.42065 0 1309000 -212.42065 -212.42065 0.0082100046 0.011710472 0.0067721575 0.0061473844 -212.42065 0 1309100 -212.42065 -212.42065 0.013507071 -0.010111771 0.0031728227 0.047460162 -212.42065 0 1309200 -212.42065 -212.42065 0.0043299167 -0.0044233086 0.0033444233 0.014068635 -212.42065 0 1309300 -212.42065 -212.42065 0.0028065801 0.0019760911 -0.0032052868 0.0096489359 -212.42065 0 1309322 -212.42065 -212.42065 0.0019786357 0.0055052373 0.0024845335 -0.0020538638 -212.42065 0 Loop time of 18.3073 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420537821 -212.42064816 -212.42064816 Force two-norm initial, final = 0.262188 2.16515e-05 Force max component initial, final = 0.196142 1.72472e-05 Final line search alpha, max atom move = 1 1.72472e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.003 | 17.003 | 17.003 | 0.0 | 92.88 Neigh | 0.30713 | 0.30713 | 0.30713 | 0.0 | 1.68 Comm | 0.30839 | 0.30839 | 0.30839 | 0.0 | 1.68 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.01 Other | | 0.6868 | | | 3.75 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: 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 = 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 : 1309322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309322 -212.39674 -212.39674 7.8656656 -78.259383 50.688162 51.168218 -212.39674 0 1309400 -212.39706 -212.39706 0.016730022 0.37375323 -0.35993221 0.036369042 -212.39706 0 1309500 -212.39706 -212.39706 -0.040672881 -0.030932174 -0.083097038 -0.0079894307 -212.39706 0 1309600 -212.39706 -212.39706 0.063766676 0.07936142 0.037319057 0.074619551 -212.39706 0 1309700 -212.39706 -212.39706 -0.023855492 0.0027742902 -0.15400609 0.079665323 -212.39706 0 1309800 -212.39706 -212.39706 0.034088202 0.015684665 0.061618685 0.024961257 -212.39706 0 1309900 -212.39706 -212.39706 0.0028663879 0.0024177943 0.0082097264 -0.0020283569 -212.39706 0 1309982 -212.39706 -212.39706 -0.0028801909 -0.008444411 -0.0016314924 0.0014353306 -212.39706 0 Loop time of 20.4354 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396736157 -212.397063393 -212.397063393 Force two-norm initial, final = 0.335239 2.74537e-05 Force max component initial, final = 0.245107 2.64584e-05 Final line search alpha, max atom move = 1 2.64584e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.83 | 18.83 | 18.83 | 0.0 | 92.15 Neigh | 0.2892 | 0.2892 | 0.2892 | 0.0 | 1.42 Comm | 0.3026 | 0.3026 | 0.3026 | 0.0 | 1.48 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.01 Other | | 1.011 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309982 -212.36431 -212.36431 11.254974 -87.150924 51.223481 69.692364 -212.36431 0 1310000 -212.36478 -212.36478 -2.8013202 -10.428137 1.0296885 0.99448782 -212.36478 0 1310100 -212.36486 -212.36486 0.25645482 -0.0031018162 -0.24261211 1.0150784 -212.36486 0 1310200 -212.36487 -212.36487 0.10029658 -0.21995249 -0.114161 0.63500322 -212.36487 0 1310300 -212.36487 -212.36487 -0.06005547 -0.072273178 0.49952522 -0.60741845 -212.36487 0 1310400 -212.36487 -212.36487 -0.60014002 -0.21981376 -0.071179431 -1.5094269 -212.36487 0 1310500 -212.36487 -212.36487 -0.20204352 -0.37615189 0.13366155 -0.36364022 -212.36487 0 1310600 -212.36487 -212.36487 -0.07653004 -0.28736137 0.17542363 -0.11765239 -212.36487 0 1310700 -212.36487 -212.36487 0.00044443101 -0.006176983 -0.015840759 0.023351035 -212.36487 0 1310800 -212.36487 -212.36487 0.00030133377 0.0067480535 -0.0037119813 -0.0021320709 -212.36487 0 1310900 -212.36487 -212.36487 3.9216639e-06 -1.8070785e-05 5.4043934e-05 -2.4208158e-05 -212.36487 0 1311000 -212.36487 -212.36487 8.9643755e-07 -1.0626269e-06 -7.9872623e-07 4.5506658e-06 -212.36487 0 1311100 -212.36487 -212.36487 -2.0031637e-08 6.0641317e-08 4.680255e-08 -1.6753878e-07 -212.36487 0 1311200 -212.36487 -212.36487 1.976453e-09 1.2822863e-09 -7.0713169e-09 1.1718389e-08 -212.36487 0 1311300 -212.36487 -212.36487 -5.4745271e-10 -1.8770098e-09 8.7994993e-10 -6.4529823e-10 -212.36487 0 1311304 -212.36487 -212.36487 3.8552248e-10 -1.3241966e-09 1.6077333e-09 8.7303077e-10 -212.36487 0 Loop time of 40.4547 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.364305549 -212.364872368 -212.364872368 Force two-norm initial, final = 0.387978 7.22804e-12 Force max component initial, final = 0.272971 5.03489e-12 Final line search alpha, max atom move = 1 5.03489e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.56 | 37.56 | 37.56 | 0.0 | 92.85 Neigh | 0.38639 | 0.38639 | 0.38639 | 0.0 | 0.96 Comm | 0.56004 | 0.56004 | 0.56004 | 0.0 | 1.38 Output | 0.020948 | 0.020948 | 0.020948 | 0.0 | 0.05 Modify | 0.0029025 | 0.0029025 | 0.0029025 | 0.0 | 0.01 Other | | 1.924 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1311304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311304 -212.32751 -212.32751 15.596032 -88.352585 50.144083 84.996598 -212.32751 0 1311400 -212.32823 -212.32823 0.39313554 0.73708087 1.1369435 -0.69461777 -212.32823 0 1311500 -212.32824 -212.32824 -0.15657981 -0.25587746 -0.011790437 -0.20207152 -212.32824 0 1311600 -212.32824 -212.32824 -0.27409305 -0.36345909 -0.15964381 -0.29917624 -212.32824 0 1311700 -212.32824 -212.32824 0.98065128 0.27880712 1.7442605 0.9188862 -212.32824 0 1311800 -212.32824 -212.32824 -0.03523568 0.039965173 -0.1498979 0.0042256924 -212.32824 0 1311900 -212.32824 -212.32824 0.0013259654 0.0076800719 0.022235663 -0.025937839 -212.32824 0 1312000 -212.32824 -212.32824 0.015364721 0.0071850262 0.02720707 0.011702067 -212.32824 0 1312065 -212.32824 -212.32824 -4.7175915e-05 0.00053385289 -0.00055307563 -0.000122305 -212.32824 0 Loop time of 23.6984 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.327514612 -212.328237739 -212.328237739 Force two-norm initial, final = 0.419068 3.59232e-06 Force max component initial, final = 0.276759 1.73227e-06 Final line search alpha, max atom move = 1 1.73227e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.109 | 22.109 | 22.109 | 0.0 | 93.29 Neigh | 0.29072 | 0.29072 | 0.29072 | 0.0 | 1.23 Comm | 0.3036 | 0.3036 | 0.3036 | 0.0 | 1.28 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 0.01 Other | | 0.9934 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1312065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312065 -212.29041 -212.29041 15.016765 -87.660742 45.409491 87.301546 -212.29041 0 1312100 -212.29108 -212.29108 -3.7851862 -11.467664 -2.0610042 2.1731094 -212.29108 0 1312200 -212.29112 -212.29112 1.7476129 2.208903 2.5729439 0.46099179 -212.29112 0 1312300 -212.29112 -212.29112 -0.025491325 -0.060770862 0.36229574 -0.37799885 -212.29112 0 1312400 -212.29112 -212.29112 0.097899729 -0.41204167 0.62886811 0.07687274 -212.29112 0 1312500 -212.29112 -212.29112 0.0067932775 0.031883969 -0.017501782 0.005997646 -212.29112 0 1312600 -212.29112 -212.29112 0.010720687 -0.0085617239 -0.00057658857 0.041300374 -212.29112 0 1312700 -212.29112 -212.29112 0.00085461084 3.5187507e-05 0.00053539284 0.0019932522 -212.29112 0 1312800 -212.29112 -212.29112 -0.00016239934 -0.001781557 0.0015441036 -0.00024974461 -212.29112 0 1312900 -212.29112 -212.29112 6.2841886e-07 1.1716704e-06 -6.2832285e-08 7.7641853e-07 -212.29112 0 1313000 -212.29112 -212.29112 -8.9764032e-09 -1.5294502e-08 -9.266782e-09 -2.3679252e-09 -212.29112 0 1313063 -212.29112 -212.29112 2.0157671e-10 1.6362429e-09 -1.1525738e-09 1.2106104e-10 -212.29112 0 Loop time of 31.0221 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.290408938 -212.291124634 -212.291124634 Force two-norm initial, final = 0.417165 1.43773e-11 Force max component initial, final = 0.274622 5.12828e-12 Final line search alpha, max atom move = 1 5.12828e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.227 | 28.227 | 28.227 | 0.0 | 90.99 Neigh | 0.74085 | 0.74085 | 0.74085 | 0.0 | 2.39 Comm | 0.63417 | 0.63417 | 0.63417 | 0.0 | 2.04 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0022097 | 0.0022097 | 0.0022097 | 0.0 | 0.01 Other | | 1.418 | | | 4.57 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: 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 = 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 : 1313063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313063 -212.25621 -212.25621 17.310222 -72.436074 37.13022 87.23652 -212.25621 0 1313100 -212.2568 -212.2568 -1.0544146 -1.0813445 -0.392747 -1.6891522 -212.2568 0 1313200 -212.25684 -212.25684 -0.13731053 -0.097794729 -0.15080231 -0.16333455 -212.25684 0 1313300 -212.25684 -212.25684 0.075079898 0.15438745 0.028905132 0.041947108 -212.25684 0 1313400 -212.25684 -212.25684 0.098227452 0.053202253 0.15848715 0.082992958 -212.25684 0 1313500 -212.25684 -212.25684 -0.0004838449 -0.0028506454 -0.0019277469 0.0033268576 -212.25684 0 1313600 -212.25684 -212.25684 0.00033971038 -0.00036388628 -0.0037351124 0.0051181298 -212.25684 0 1313700 -212.25684 -212.25684 0.0026890765 0.0016525644 0.0033636722 0.0030509928 -212.25684 0 1313800 -212.25684 -212.25684 -0.00010267686 -0.00012799031 -0.0001260754 -5.3964852e-05 -212.25684 0 1313861 -212.25684 -212.25684 -1.2443803e-08 2.4615537e-08 -6.4514946e-08 2.5680006e-09 -212.25684 0 Loop time of 24.5314 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.256210723 -212.256842692 -212.256842692 Force two-norm initial, final = 0.377957 1.10074e-09 Force max component initial, final = 0.27332 2.68449e-10 Final line search alpha, max atom move = 0.5 1.34224e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.664 | 22.664 | 22.664 | 0.0 | 92.39 Neigh | 0.36366 | 0.36366 | 0.36366 | 0.0 | 1.48 Comm | 0.41961 | 0.41961 | 0.41961 | 0.0 | 1.71 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.01 Other | | 1.082 | | | 4.41 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: 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 = 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 : 1313861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313861 -212.22762 -212.22762 10.215602 -61.803248 28.066151 64.383904 -212.22762 0 1313900 -212.22801 -212.22801 -10.936985 -11.258129 -12.697669 -8.8551577 -212.22801 0 1314000 -212.22803 -212.22803 -0.22595498 -0.96095065 0.26241371 0.020671988 -212.22803 0 1314100 -212.22803 -212.22803 0.027294071 0.34486763 -0.16421934 -0.098766067 -212.22803 0 1314200 -212.22803 -212.22803 0.15858462 0.048124072 0.32178129 0.10584849 -212.22803 0 1314300 -212.22803 -212.22803 0.12122884 0.050873528 0.17527747 0.13753552 -212.22803 0 1314400 -212.22803 -212.22803 -0.016617926 -0.016459599 -0.011310564 -0.022083616 -212.22803 0 1314500 -212.22803 -212.22803 0.0021890217 0.0030142305 -0.00014139352 0.0036942281 -212.22803 0 1314600 -212.22803 -212.22803 0.00018884906 0.00064945389 0.00053829815 -0.00062120486 -212.22803 0 1314601 -212.22803 -212.22803 -0.0039914581 -0.0027972953 -0.0036937443 -0.0054833348 -212.22803 0 Loop time of 22.9354 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.227623527 -212.228033321 -212.228033321 Force two-norm initial, final = 0.296805 2.25598e-05 Force max component initial, final = 0.201746 1.71803e-05 Final line search alpha, max atom move = 1 1.71803e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.887 | 20.887 | 20.887 | 0.0 | 91.07 Neigh | 0.6113 | 0.6113 | 0.6113 | 0.0 | 2.67 Comm | 0.34575 | 0.34575 | 0.34575 | 0.0 | 1.51 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 1.089 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1314601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314601 -212.20644 -212.20644 9.275899 -43.809255 21.320904 50.316048 -212.20644 0 1314700 -212.20667 -212.20667 -0.096580791 -0.44893769 -0.14008052 0.29927584 -212.20667 0 1314800 -212.20667 -212.20667 -0.14302891 -0.090136685 -0.16878221 -0.17016784 -212.20667 0 1314900 -212.20667 -212.20667 -0.057149359 -0.078615355 -0.066559997 -0.026272727 -212.20667 0 1315000 -212.20668 -212.20668 -0.0025190909 -0.0049554625 0.0030507984 -0.0056526086 -212.20668 0 1315100 -212.20668 -212.20668 -0.00031788403 -0.00057766163 0.00029408854 -0.000670079 -212.20668 0 1315200 -212.20668 -212.20668 -1.3284414e-05 -3.0860383e-05 4.3537656e-05 -5.2530514e-05 -212.20668 0 1315300 -212.20668 -212.20668 -4.6717984e-07 -3.3528479e-07 2.5527391e-06 -3.6189938e-06 -212.20668 0 1315400 -212.20668 -212.20668 -2.2062651e-10 1.5898563e-09 -1.1303787e-09 -1.1213572e-09 -212.20668 0 1315500 -212.20668 -212.20668 -2.1554911e-10 4.6521789e-10 1.7861264e-10 -1.2904778e-09 -212.20668 0 1315572 -212.20668 -212.20668 -1.4744795e-09 -2.4156727e-09 -2.416649e-09 4.0888331e-10 -212.20668 0 Loop time of 29.826 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.206443837 -212.206675037 -212.206675037 Force two-norm initial, final = 0.222232 1.09353e-11 Force max component initial, final = 0.157677 7.57292e-12 Final line search alpha, max atom move = 1 7.57292e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.936 | 27.936 | 27.936 | 0.0 | 93.66 Neigh | 0.23357 | 0.23357 | 0.23357 | 0.0 | 0.78 Comm | 0.39115 | 0.39115 | 0.39115 | 0.0 | 1.31 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.01 Other | | 1.263 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1315572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315572 -212.19402 -212.19402 6.9829727 -22.089457 11.695585 31.342791 -212.19402 0 1315600 -212.19409 -212.19409 1.4772972 1.9637996 3.2159427 -0.74785054 -212.19409 0 1315700 -212.1941 -212.1941 -0.17165604 -0.62037423 0.19802973 -0.092623628 -212.1941 0 1315800 -212.1941 -212.1941 0.21709098 0.32237361 0.35349584 -0.024596515 -212.1941 0 1315900 -212.1941 -212.1941 -0.080092718 -0.35418061 -0.075431914 0.18933437 -212.1941 0 1316000 -212.1941 -212.1941 0.032676771 0.0090118619 0.075172273 0.013846178 -212.1941 0 1316100 -212.1941 -212.1941 0.052370511 0.08650179 0.055521316 0.015088428 -212.1941 0 1316200 -212.1941 -212.1941 0.035559331 0.049284868 0.0052507167 0.052142409 -212.1941 0 1316300 -212.1941 -212.1941 0.048591878 0.003163582 0.10228613 0.040325926 -212.1941 0 1316400 -212.1941 -212.1941 0.0013052541 0.0013782314 0.0014281418 0.0011093891 -212.1941 0 1316500 -212.1941 -212.1941 7.4333146e-08 9.8217553e-08 7.491994e-08 4.9861945e-08 -212.1941 0 1316600 -212.1941 -212.1941 -7.0221402e-09 9.2244308e-09 -6.702204e-09 -2.3588647e-08 -212.1941 0 1316700 -212.1941 -212.1941 -1.5355051e-09 1.4330579e-10 -1.5319369e-09 -3.2178843e-09 -212.1941 0 1316797 -212.1941 -212.1941 3.2537143e-10 4.0680795e-10 2.323838e-10 3.3692255e-10 -212.1941 0 Loop time of 37.235 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 = -212.194016232 -212.194101046 -212.194101046 Force two-norm initial, final = 0.127372 2.58301e-12 Force max component initial, final = 0.0982261 1.27507e-12 Final line search alpha, max atom move = 1 1.27507e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.911 | 34.911 | 34.911 | 0.0 | 93.76 Neigh | 0.1856 | 0.1856 | 0.1856 | 0.0 | 0.50 Comm | 0.52268 | 0.52268 | 0.52268 | 0.0 | 1.40 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0026574 | 0.0026574 | 0.0026574 | 0.0 | 0.01 Other | | 1.613 | | | 4.33 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: 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 = 21 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 : 1316797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316797 -212.19105 -212.19105 2.4179524 -3.8720789 2.781201 8.344735 -212.19105 0 1316800 -212.19105 -212.19105 -0.088445966 0.58468966 -5.2742392 4.4242117 -212.19105 0 1316900 -212.19106 -212.19106 0.28316219 0.52154165 0.35752089 -0.029575975 -212.19106 0 1317000 -212.19106 -212.19106 0.053837923 -0.032461129 -0.0052154173 0.19919032 -212.19106 0 1317100 -212.19106 -212.19106 0.038400481 0.056065634 0.097004278 -0.037868468 -212.19106 0 1317200 -212.19106 -212.19106 0.019875114 0.046066485 -0.018944637 0.032503495 -212.19106 0 1317300 -212.19106 -212.19106 3.0679313e-05 7.1213017e-05 3.6790867e-05 -1.5965945e-05 -212.19106 0 1317400 -212.19106 -212.19106 1.5464388e-08 -2.8563102e-07 1.9183012e-07 1.4019406e-07 -212.19106 0 1317466 -212.19106 -212.19106 -2.0441097e-07 -2.7809936e-07 -1.4722558e-07 -1.8790796e-07 -212.19106 0 Loop time of 20.3497 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 = -212.191052679 -212.191061988 -212.191061988 Force two-norm initial, final = 0.0309011 1.16065e-09 Force max component initial, final = 0.026153 8.71611e-10 Final line search alpha, max atom move = 1 8.71611e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.157 | 19.157 | 19.157 | 0.0 | 94.14 Neigh | 0.0086191 | 0.0086191 | 0.0086191 | 0.0 | 0.04 Comm | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.73 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.09 Other | | 1.017 | | | 5.00 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317466 -212.1977 -212.1977 -4.5136801 9.0243248 -6.4568379 -16.108527 -212.1977 0 1317500 -212.19772 -212.19772 0.16982895 -0.56477243 -0.20177564 1.2760349 -212.19772 0 1317600 -212.19772 -212.19772 -0.15709113 -0.27698409 -0.16658414 -0.027705155 -212.19772 0 1317700 -212.19772 -212.19772 -0.033782317 -0.012180454 -0.033104977 -0.05606152 -212.19772 0 1317800 -212.19772 -212.19772 0.0027149682 0.0015503576 -0.007039033 0.01363358 -212.19772 0 1317826 -212.19772 -212.19772 0.014093916 0.014274255 0.013766585 0.014240909 -212.19772 0 Loop time of 11.0151 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 = -212.19769563 -212.197720762 -212.197720762 Force two-norm initial, final = 0.0623493 7.66047e-05 Force max component initial, final = 0.0504862 4.47345e-05 Final line search alpha, max atom move = 1 4.47345e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 92.82 Neigh | 0.09763 | 0.09763 | 0.09763 | 0.0 | 0.89 Comm | 0.19565 | 0.19565 | 0.19565 | 0.0 | 1.78 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.01 Other | | 0.4963 | | | 4.51 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: 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 = 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 : 1317826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317826 -212.2136 -212.2136 -9.3020675 28.389253 -16.447147 -39.848309 -212.2136 0 1317900 -212.21372 -212.21372 0.43147481 1.1256813 0.011396021 0.15734707 -212.21372 0 1318000 -212.21373 -212.21373 0.5663238 1.0946277 1.7004967 -1.0961529 -212.21373 0 1318100 -212.21373 -212.21373 -0.19178316 -0.10153308 -0.23281771 -0.2409987 -212.21373 0 1318200 -212.21373 -212.21373 0.021689288 0.030220336 -0.0036694517 0.038516978 -212.21373 0 1318300 -212.21373 -212.21373 0.017531094 -0.074549047 0.047619243 0.079523085 -212.21373 0 1318313 -212.21373 -212.21373 -0.00066399473 0.00051296002 -0.0029468388 0.00044189458 -212.21373 0 Loop time of 14.8875 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.213596697 -212.213729447 -212.213729447 Force two-norm initial, final = 0.163782 1.3197e-05 Force max component initial, final = 0.124886 9.2355e-06 Final line search alpha, max atom move = 1 9.2355e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.713 | 13.713 | 13.713 | 0.0 | 92.11 Neigh | 0.14534 | 0.14534 | 0.14534 | 0.0 | 0.98 Comm | 0.33236 | 0.33236 | 0.33236 | 0.0 | 2.23 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.01 Other | | 0.6954 | | | 4.67 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: 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 = 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 : 1318313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318313 -212.2379 -212.2379 -9.0533955 48.592625 -22.547651 -53.20516 -212.2379 0 1318400 -212.23818 -212.23818 0.17314015 0.18867254 0.13786247 0.19288545 -212.23818 0 1318500 -212.23818 -212.23818 0.0046908832 -0.0047704359 -0.0044602327 0.023303318 -212.23818 0 1318600 -212.23818 -212.23818 0.0040433582 0.0032811015 -0.0043506653 0.013199638 -212.23818 0 1318700 -212.23818 -212.23818 0.0021427467 0.0024306481 0.002135159 0.0018624328 -212.23818 0 1318800 -212.23818 -212.23818 2.135052e-06 7.1588445e-06 8.9749484e-06 -9.7286369e-06 -212.23818 0 1318900 -212.23818 -212.23818 2.4251564e-08 -1.594564e-08 7.1641401e-08 1.7058931e-08 -212.23818 0 1319000 -212.23818 -212.23818 7.8138094e-09 1.0756684e-08 1.3736399e-09 1.1311105e-08 -212.23818 0 1319048 -212.23818 -212.23818 -9.2293201e-10 -1.4775986e-09 -7.020013e-10 -5.891961e-10 -212.23818 0 Loop time of 22.6933 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 = -212.237898586 -212.238178344 -212.238178344 Force two-norm initial, final = 0.239647 6.32212e-12 Force max component initial, final = 0.166736 4.62943e-12 Final line search alpha, max atom move = 1 4.62943e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 93.69 Neigh | 0.28127 | 0.28127 | 0.28127 | 0.0 | 1.24 Comm | 0.40287 | 0.40287 | 0.40287 | 0.0 | 1.78 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.078967 | 0.078967 | 0.078967 | 0.0 | 0.35 Other | | 0.6691 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1319048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319048 -212.26899 -212.26899 -15.421996 62.388728 -32.380992 -76.273723 -212.26899 0 1319100 -212.26946 -212.26946 0.8573408 0.5198657 -0.50485167 2.5570084 -212.26946 0 1319200 -212.26948 -212.26948 0.91487679 1.6342096 1.1976423 -0.087221604 -212.26948 0 1319300 -212.26948 -212.26948 0.1895152 0.15193686 -0.65572831 1.0723371 -212.26948 0 1319400 -212.26949 -212.26949 0.24456823 0.087908393 0.59645843 0.049337874 -212.26949 0 1319500 -212.26949 -212.26949 0.0097655875 0.019411899 0.063278926 -0.053394063 -212.26949 0 1319600 -212.26949 -212.26949 -2.7635354e-05 -1.0464647e-05 -2.06748e-05 -5.1766616e-05 -212.26949 0 1319700 -212.26949 -212.26949 -2.7240265e-07 3.4624154e-07 -1.8993306e-06 7.3588109e-07 -212.26949 0 1319800 -212.26949 -212.26949 5.0505919e-08 5.8930196e-08 3.6941502e-08 5.5646059e-08 -212.26949 0 1319884 -212.26949 -212.26949 -1.618114e-09 -2.9533522e-09 -1.754482e-09 -1.4650778e-10 -212.26949 0 Loop time of 25.8554 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.268989687 -212.269486302 -212.269486302 Force two-norm initial, final = 0.328681 1.80274e-11 Force max component initial, final = 0.239014 9.25152e-12 Final line search alpha, max atom move = 1 9.25152e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.955 | 23.955 | 23.955 | 0.0 | 92.65 Neigh | 0.51129 | 0.51129 | 0.51129 | 0.0 | 1.98 Comm | 0.39871 | 0.39871 | 0.39871 | 0.0 | 1.54 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.018125 | 0.018125 | 0.018125 | 0.0 | 0.07 Other | | 0.9723 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1319884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319884 -212.30466 -212.30466 -17.979272 73.832305 -38.961291 -88.808829 -212.30466 0 1319900 -212.3052 -212.3052 -0.65282821 -1.8733701 -3.7467787 3.6616641 -212.3052 0 1320000 -212.30532 -212.30532 0.077147875 -1.0155466 3.035687 -1.7886968 -212.30532 0 1320100 -212.30532 -212.30532 -0.045601909 -0.32537512 0.53753843 -0.34896904 -212.30532 0 1320200 -212.30533 -212.30533 -0.44193175 -0.43808579 -0.46670104 -0.42100841 -212.30533 0 1320300 -212.30533 -212.30533 0.061998326 0.109145 -0.11149438 0.18834436 -212.30533 0 1320400 -212.30533 -212.30533 -0.10649847 -0.013680062 -0.022644299 -0.28317104 -212.30533 0 1320500 -212.30533 -212.30533 0.01297712 -0.0017240254 0.0015127196 0.039142666 -212.30533 0 1320600 -212.30533 -212.30533 -0.0021660037 0.0010365494 -0.034554751 0.027020191 -212.30533 0 1320700 -212.30533 -212.30533 -0.00016758454 -0.00028256315 -0.00018675146 -3.3439012e-05 -212.30533 0 1320763 -212.30533 -212.30533 2.2798137e-05 -4.9589878e-05 -2.6735853e-05 0.00014472014 -212.30533 0 Loop time of 27.25 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 = -212.304660548 -212.305326674 -212.305326674 Force two-norm initial, final = 0.38597 4.89302e-07 Force max component initial, final = 0.278265 4.53508e-07 Final line search alpha, max atom move = 1 4.53508e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.288 | 25.288 | 25.288 | 0.0 | 92.80 Neigh | 0.41604 | 0.41604 | 0.41604 | 0.0 | 1.53 Comm | 0.48027 | 0.48027 | 0.48027 | 0.0 | 1.76 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.02221 | 0.02221 | 0.02221 | 0.0 | 0.08 Other | | 1.043 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1320763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320763 -212.34211 -212.34211 -15.088183 81.887866 -44.111618 -83.040796 -212.34211 0 1320800 -212.34276 -212.34276 -1.9456232 4.9715077 -0.99917939 -9.809198 -212.34276 0 1320900 -212.34281 -212.34281 0.46636495 -1.2811966 2.3043494 0.37594204 -212.34281 0 1321000 -212.34281 -212.34281 0.14337881 0.11768408 0.33610751 -0.023655157 -212.34281 0 1321100 -212.34281 -212.34281 -0.16125693 0.0018589309 -0.058547825 -0.4270819 -212.34281 0 1321200 -212.34281 -212.34281 0.0037823081 -0.0026795539 0.0082225059 0.0058039722 -212.34281 0 1321300 -212.34281 -212.34281 -0.0012662558 -0.0032838423 0.0034242893 -0.0039392143 -212.34281 0 1321400 -212.34281 -212.34281 -1.7643628e-05 -4.5615981e-05 3.4037019e-06 -1.0718603e-05 -212.34281 0 1321431 -212.34281 -212.34281 4.3907163e-05 4.4652191e-05 -3.1039555e-05 0.00011810885 -212.34281 0 Loop time of 20.9806 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.34210677 -212.342809911 -212.342809911 Force two-norm initial, final = 0.394915 4.1166e-07 Force max component initial, final = 0.26016 3.70075e-07 Final line search alpha, max atom move = 1 3.70075e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.938 | 18.938 | 18.938 | 0.0 | 90.27 Neigh | 0.76952 | 0.76952 | 0.76952 | 0.0 | 3.67 Comm | 0.43335 | 0.43335 | 0.43335 | 0.0 | 2.07 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.10 Other | | 0.8174 | | | 3.90 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: 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 = 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 : 1321431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321431 -212.37772 -212.37772 -14.591783 85.489628 -48.573251 -80.691725 -212.37772 0 1321500 -212.37836 -212.37836 -0.80416717 -0.79356885 -1.4147357 -0.20419692 -212.37836 0 1321600 -212.37837 -212.37837 -0.21723393 -1.2433959 0.44559909 0.14609502 -212.37837 0 1321700 -212.37838 -212.37838 -0.043999436 -0.11503207 -0.12459296 0.10762673 -212.37838 0 1321800 -212.37838 -212.37838 0.0015845084 0.0014433879 0.0020097326 0.0013004047 -212.37838 0 1321900 -212.37838 -212.37838 3.5031563e-06 -4.0921413e-05 -4.1374183e-05 9.2805065e-05 -212.37838 0 1322000 -212.37838 -212.37838 1.8896534e-08 -9.9660407e-08 1.9998646e-07 -4.3636451e-08 -212.37838 0 1322100 -212.37838 -212.37838 -1.3013638e-09 -1.3217041e-09 2.884077e-09 -5.4664642e-09 -212.37838 0 1322151 -212.37838 -212.37838 -1.3283458e-11 -6.4525341e-10 -1.1702544e-09 1.7756574e-09 -212.37838 0 Loop time of 22.5292 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.377722588 -212.378380654 -212.378380654 Force two-norm initial, final = 0.402214 7.4026e-12 Force max component initial, final = 0.267803 5.56313e-12 Final line search alpha, max atom move = 1 5.56313e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.425 | 20.425 | 20.425 | 0.0 | 90.66 Neigh | 0.72601 | 0.72601 | 0.72601 | 0.0 | 3.22 Comm | 0.46175 | 0.46175 | 0.46175 | 0.0 | 2.05 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 0.9146 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1322151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322151 -212.40742 -212.40742 -12.727224 80.972758 -51.131134 -68.023297 -212.40742 0 1322200 -212.40789 -212.40789 -0.38663626 -0.30907315 -2.003082 1.1522464 -212.40789 0 1322300 -212.40791 -212.40791 1.0946048 1.1651016 0.48116322 1.6375495 -212.40791 0 1322400 -212.40791 -212.40791 -0.058768952 -0.053625211 -0.096740159 -0.025941486 -212.40791 0 1322500 -212.40791 -212.40791 -0.019113452 -0.045983709 -0.0049768981 -0.0063797488 -212.40791 0 1322600 -212.40791 -212.40791 -0.002767648 -0.0026034427 -0.0043878024 -0.001311699 -212.40791 0 1322700 -212.40791 -212.40791 0.0096013386 0.012062299 0.008936468 0.0078052489 -212.40791 0 1322800 -212.40791 -212.40791 -0.00021320427 -0.00014481317 -0.00027154983 -0.00022324982 -212.40791 0 1322900 -212.40791 -212.40791 -1.3456648e-05 -5.8556407e-06 -1.1502732e-05 -2.3011572e-05 -212.40791 0 1323000 -212.40791 -212.40791 9.6217395e-09 -2.2584955e-09 1.6825261e-08 1.4298453e-08 -212.40791 0 1323063 -212.40791 -212.40791 1.2132766e-09 2.1324891e-09 -8.0814615e-10 2.3154868e-09 -212.40791 0 Loop time of 28.0854 on 1 procs for 912 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.407423953 -212.407909636 -212.407909636 Force two-norm initial, final = 0.370811 1.17541e-11 Force max component initial, final = 0.253629 7.25357e-12 Final line search alpha, max atom move = 1 7.25357e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.232 | 26.232 | 26.232 | 0.0 | 93.40 Neigh | 0.38939 | 0.38939 | 0.38939 | 0.0 | 1.39 Comm | 0.39069 | 0.39069 | 0.39069 | 0.0 | 1.39 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.08 Other | | 1.05 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1323063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323063 -212.42709 -212.42709 -8.0607772 72.579071 -51.83734 -44.924063 -212.42709 0 1323100 -212.42732 -212.42732 -6.0341444 -10.11621 -1.5192672 -6.4669561 -212.42732 0 1323200 -212.42733 -212.42733 -0.89790623 -1.5474882 0.14217213 -1.2884026 -212.42733 0 1323300 -212.42734 -212.42734 0.32598138 -0.90227267 1.4647444 0.4154724 -212.42734 0 1323400 -212.42734 -212.42734 0.010419984 -0.027359904 -0.002967933 0.061587788 -212.42734 0 1323500 -212.42734 -212.42734 0.21979567 0.093525351 0.2009709 0.36489076 -212.42734 0 1323600 -212.42734 -212.42734 -0.058957336 -0.09960921 -0.048277375 -0.028985421 -212.42734 0 1323700 -212.42734 -212.42734 0.012159255 0.0052789802 0.00059059405 0.030608189 -212.42734 0 1323800 -212.42734 -212.42734 0.0033665766 0.0089763117 0.0069936089 -0.0058701908 -212.42734 0 1323900 -212.42734 -212.42734 -0.00014362365 -0.00061845436 -0.00061131118 0.00079889459 -212.42734 0 1324000 -212.42734 -212.42734 -8.0381773e-07 1.4796239e-05 2.7950942e-05 -4.5158634e-05 -212.42734 0 1324100 -212.42734 -212.42734 4.6767375e-07 -5.8155495e-07 -7.8277677e-07 2.767353e-06 -212.42734 0 1324200 -212.42734 -212.42734 3.3511022e-09 -2.9728161e-09 5.1503914e-09 7.8757314e-09 -212.42734 0 1324300 -212.42734 -212.42734 -4.2525045e-12 3.9434137e-10 -8.0108127e-10 3.9398238e-10 -212.42734 0 1324330 -212.42734 -212.42734 2.8370315e-10 4.9377742e-10 2.687368e-09 -2.330036e-09 -212.42734 0 Loop time of 39.1532 on 1 procs for 1267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.427087425 -212.427336428 -212.427336428 Force two-norm initial, final = 0.314302 1.16155e-11 Force max component initial, final = 0.227319 8.41852e-12 Final line search alpha, max atom move = 1 8.41852e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.562 | 36.562 | 36.562 | 0.0 | 93.38 Neigh | 0.3898 | 0.3898 | 0.3898 | 0.0 | 1.00 Comm | 0.63078 | 0.63078 | 0.63078 | 0.0 | 1.61 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.0028596 | 0.0028596 | 0.0028596 | 0.0 | 0.01 Other | | 1.568 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1324330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324330 -212.43296 -212.43296 -0.3147369 58.732976 -47.122796 -12.554391 -212.43296 0 1324400 -212.43303 -212.43303 1.0805387 1.7532187 0.74656836 0.74182893 -212.43303 0 1324500 -212.43303 -212.43303 0.11885018 -0.029755519 0.21457478 0.17173127 -212.43303 0 1324600 -212.43303 -212.43303 0.041530423 -0.013936876 0.20868664 -0.070158496 -212.43303 0 1324700 -212.43303 -212.43303 0.27340885 0.43823133 -0.079277655 0.46127288 -212.43303 0 1324800 -212.43303 -212.43303 0.012157975 0.020170655 0.019283717 -0.0029804455 -212.43303 0 1324900 -212.43303 -212.43303 0.026007652 0.026891631 0.036175962 0.014955362 -212.43303 0 1325000 -212.43303 -212.43303 0.0097822767 0.0073706428 0.0058065017 0.016169686 -212.43303 0 1325100 -212.43303 -212.43303 -0.0024405663 -0.0095521471 -0.015968604 0.018199053 -212.43303 0 1325200 -212.43303 -212.43303 -0.010670238 -0.0065063668 -0.012912784 -0.012591563 -212.43303 0 1325300 -212.43303 -212.43303 -8.7810389e-05 0.00092592032 -0.00042331225 -0.00076603923 -212.43303 0 1325400 -212.43303 -212.43303 1.8873334e-06 1.9117905e-06 1.9429959e-06 1.8072138e-06 -212.43303 0 1325500 -212.43303 -212.43303 2.8207501e-08 7.9779051e-08 3.6160288e-08 -3.1316835e-08 -212.43303 0 1325600 -212.43303 -212.43303 6.1000474e-10 1.3467673e-09 1.891084e-09 -1.407837e-09 -212.43303 0 1325628 -212.43303 -212.43303 6.6590047e-10 1.1099546e-09 1.1903949e-09 -3.0264809e-10 -212.43303 0 Loop time of 39.9441 on 1 procs for 1298 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 = -212.432961753 -212.433027396 -212.433027396 Force two-norm initial, final = 0.239341 5.62601e-12 Force max component initial, final = 0.18394 3.72892e-12 Final line search alpha, max atom move = 1 3.72892e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.287 | 37.287 | 37.287 | 0.0 | 93.35 Neigh | 0.33101 | 0.33101 | 0.33101 | 0.0 | 0.83 Comm | 0.65553 | 0.65553 | 0.65553 | 0.0 | 1.64 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.023261 | 0.023261 | 0.023261 | 0.0 | 0.06 Other | | 1.647 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1325628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325628 -212.42247 -212.42247 5.3416631 38.093268 -44.681138 22.612859 -212.42247 0 1325700 -212.42256 -212.42256 0.13168527 0.16955565 0.059596643 0.16590351 -212.42256 0 1325800 -212.42256 -212.42256 -0.097703248 -0.18361015 -0.12411313 0.014613541 -212.42256 0 1325900 -212.42256 -212.42256 0.054691996 -0.023422677 0.1104047 0.077093961 -212.42256 0 1326000 -212.42256 -212.42256 0.0098332993 0.014071061 0.022604302 -0.0071754658 -212.42256 0 1326100 -212.42256 -212.42256 0.0030409754 0.0073842611 -0.0011749536 0.0029136186 -212.42256 0 1326200 -212.42256 -212.42256 0.0061682804 -0.00034737305 -0.0013109747 0.020163189 -212.42256 0 1326300 -212.42256 -212.42256 0.0017169239 0.00094579865 0.0040313601 0.00017361313 -212.42256 0 1326400 -212.42256 -212.42256 -0.00020049804 -0.00034451752 -0.00024088412 -1.609249e-05 -212.42256 0 1326420 -212.42256 -212.42256 2.716684e-07 -1.4970416e-06 2.6885983e-06 -3.7655151e-07 -212.42256 0 Loop time of 24.2513 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.422472397 -212.422557357 -212.422557357 Force two-norm initial, final = 0.197885 1.07336e-08 Force max component initial, final = 0.139932 8.42201e-09 Final line search alpha, max atom move = 1 8.42201e-09 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.653 | 22.653 | 22.653 | 0.0 | 93.41 Neigh | 0.18427 | 0.18427 | 0.18427 | 0.0 | 0.76 Comm | 0.43704 | 0.43704 | 0.43704 | 0.0 | 1.80 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.01 Other | | 0.9752 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1326420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326420 -212.39466 -212.39466 13.487058 13.830543 -39.282219 65.912851 -212.39466 0 1326500 -212.39503 -212.39503 -0.74827234 0.150095 -1.831798 -0.56311407 -212.39503 0 1326600 -212.39504 -212.39504 -0.54226309 -1.0789474 -0.012008676 -0.53583317 -212.39504 0 1326700 -212.39504 -212.39504 -0.047112875 1.0861381 -0.8710704 -0.3564063 -212.39504 0 1326800 -212.39505 -212.39505 0.0030244561 -0.9839944 1.8367735 -0.84370573 -212.39505 0 1326900 -212.39505 -212.39505 -0.0052249132 0.0085181687 0.0083443132 -0.032537221 -212.39505 0 1327000 -212.39505 -212.39505 0.0019230585 0.005409267 0.00027063862 8.9269856e-05 -212.39505 0 1327100 -212.39505 -212.39505 0.005602176 -0.0005016971 0.01222134 0.0050868851 -212.39505 0 1327177 -212.39505 -212.39505 -4.2433057e-05 -0.00012197345 -0.00015428734 0.00014896162 -212.39505 0 Loop time of 23.262 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 = -212.394657706 -212.395046507 -212.395046507 Force two-norm initial, final = 0.24817 1.0442e-06 Force max component initial, final = 0.206432 4.83321e-07 Final line search alpha, max atom move = 1 4.83321e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.69 | 21.69 | 21.69 | 0.0 | 93.24 Neigh | 0.26496 | 0.26496 | 0.26496 | 0.0 | 1.14 Comm | 0.30563 | 0.30563 | 0.30563 | 0.0 | 1.31 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.01 Other | | 0.9994 | | | 4.30 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: 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 = 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 : 1327177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327177 -212.35071 -212.35071 18.522981 -12.015027 -34.820166 102.40414 -212.35071 0 1327200 -212.35149 -212.35149 24.171091 21.60819 18.899504 32.00558 -212.35149 0 1327300 -212.35163 -212.35163 1.2819843 0.93625874 0.64438964 2.2653046 -212.35163 0 1327400 -212.35163 -212.35163 0.10976141 0.59400944 -0.15426338 -0.11046184 -212.35163 0 1327500 -212.35163 -212.35163 -0.37938282 -0.45130429 0.46581207 -1.1526562 -212.35163 0 1327600 -212.35164 -212.35164 0.032327405 0.037868668 0.026872054 0.032241493 -212.35164 0 1327700 -212.35164 -212.35164 0.0011726955 0.00065615236 0.0082519543 -0.0053900201 -212.35164 0 1327800 -212.35164 -212.35164 -0.0026251831 -0.0020420056 -0.0030075481 -0.0028259957 -212.35164 0 1327837 -212.35164 -212.35164 -0.00069603249 -0.00034193667 -0.0025470522 0.00080089137 -212.35164 0 Loop time of 20.6237 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.350706271 -212.351636295 -212.351636295 Force two-norm initial, final = 0.347971 1.10819e-05 Force max component initial, final = 0.320745 7.97945e-06 Final line search alpha, max atom move = 1 7.97945e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.773 | 18.773 | 18.773 | 0.0 | 91.03 Neigh | 0.48327 | 0.48327 | 0.48327 | 0.0 | 2.34 Comm | 0.48916 | 0.48916 | 0.48916 | 0.0 | 2.37 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.01 Other | | 0.8762 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327837 -212.2934 -212.2934 26.895395 -30.841886 -26.319803 137.84787 -212.2934 0 1327900 -212.29494 -212.29494 4.079493 11.831116 2.831734 -2.4243712 -212.29494 0 1328000 -212.29498 -212.29498 0.64915007 1.3117474 0.34187387 0.2938289 -212.29498 0 1328100 -212.29499 -212.29499 0.64008674 0.87132236 1.2710218 -0.22208392 -212.29499 0 1328200 -212.29499 -212.29499 -0.032918788 0.025622048 -0.071599031 -0.052779381 -212.29499 0 1328300 -212.29499 -212.29499 -0.080965637 -0.090430262 -0.020341703 -0.13212495 -212.29499 0 1328400 -212.29499 -212.29499 -0.091706089 -0.30455304 -0.068053269 0.097488045 -212.29499 0 1328500 -212.29499 -212.29499 -0.1552216 0.023355355 -0.16051005 -0.32851012 -212.29499 0 1328600 -212.29499 -212.29499 0.00034813145 -0.00048438204 0.00064138265 0.00088739373 -212.29499 0 1328700 -212.29499 -212.29499 0.00036219501 0.00039954721 0.00025288284 0.00043415498 -212.29499 0 1328800 -212.29499 -212.29499 1.5394371e-06 9.4366367e-06 2.4535982e-06 -7.2719235e-06 -212.29499 0 1328900 -212.29499 -212.29499 -2.7641283e-08 -3.6494724e-07 -6.6111201e-07 9.4313541e-07 -212.29499 0 1329000 -212.29499 -212.29499 -1.9878721e-08 -2.559483e-08 -3.497204e-08 9.3070818e-10 -212.29499 0 1329032 -212.29499 -212.29499 1.6925831e-08 1.4403314e-08 2.7280779e-08 9.0934007e-09 -212.29499 0 Loop time of 37.0506 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 = -212.293395941 -212.294989236 -212.294989236 Force two-norm initial, final = 0.459453 1.01045e-10 Force max component initial, final = 0.431811 8.54762e-11 Final line search alpha, max atom move = 1 8.54762e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.806 | 33.806 | 33.806 | 0.0 | 91.24 Neigh | 1.0133 | 1.0133 | 1.0133 | 0.0 | 2.73 Comm | 0.60966 | 0.60966 | 0.60966 | 0.0 | 1.65 Output | 0.020899 | 0.020899 | 0.020899 | 0.0 | 0.06 Modify | 0.039243 | 0.039243 | 0.039243 | 0.0 | 0.11 Other | | 1.562 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1329032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329032 -212.22687 -212.22687 30.080241 -50.636534 -20.728174 161.60543 -212.22687 0 1329100 -212.22896 -212.22896 9.6818399 17.590927 4.778746 6.6758468 -212.22896 0 1329200 -212.22903 -212.22903 0.027548633 -0.018580496 -0.105279 0.2065054 -212.22903 0 1329300 -212.22903 -212.22903 0.20200421 0.33702452 0.11278434 0.15620376 -212.22903 0 1329400 -212.22903 -212.22903 -0.0010391154 -0.013635292 -0.0081278262 0.018645773 -212.22903 0 1329463 -212.22903 -212.22903 0.00021423601 0.00085178137 0.0025539657 -0.002763039 -212.22903 0 Loop time of 14.077 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.226871731 -212.229033113 -212.229033113 Force two-norm initial, final = 0.545386 1.22424e-05 Force max component initial, final = 0.506322 8.65484e-06 Final line search alpha, max atom move = 1 8.65484e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 84.83 Neigh | 1.2161 | 1.2161 | 1.2161 | 0.0 | 8.64 Comm | 0.28464 | 0.28464 | 0.28464 | 0.0 | 2.02 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.15 Other | | 0.6138 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1329463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329463 -212.15544 -212.15544 33.051739 -62.482018 -13.103688 174.74092 -212.15544 0 1329500 -212.15776 -212.15776 -15.026926 5.3311012 -31.366334 -19.045544 -212.15776 0 1329600 -212.15793 -212.15793 0.2687691 0.56648563 0.22593372 0.013887944 -212.15793 0 1329700 -212.15794 -212.15794 0.003382674 0.03185922 0.012783377 -0.034494576 -212.15794 0 1329800 -212.15794 -212.15794 -0.0018611397 0.043054305 -0.011738762 -0.036898962 -212.15794 0 1329900 -212.15794 -212.15794 0.001894223 0.0081318036 -0.0039226488 0.0014735141 -212.15794 0 1330000 -212.15794 -212.15794 5.0378422e-05 4.5867912e-05 -0.00024452369 0.00034979105 -212.15794 0 1330100 -212.15794 -212.15794 3.6122701e-05 1.6668538e-05 4.600865e-05 4.5690915e-05 -212.15794 0 1330200 -212.15794 -212.15794 -2.0590642e-07 -1.2071647e-07 -2.8007946e-07 -2.1692332e-07 -212.15794 0 1330253 -212.15794 -212.15794 -9.7037872e-09 -8.021705e-09 1.2038077e-08 -3.3127734e-08 -212.15794 0 Loop time of 24.9601 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.155435121 -212.157940595 -212.157940595 Force two-norm initial, final = 0.594693 1.24504e-10 Force max component initial, final = 0.547588 1.0379e-10 Final line search alpha, max atom move = 1 1.0379e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.541 | 22.541 | 22.541 | 0.0 | 90.31 Neigh | 0.91837 | 0.91837 | 0.91837 | 0.0 | 3.68 Comm | 0.45113 | 0.45113 | 0.45113 | 0.0 | 1.81 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 0.01 Other | | 1.048 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1330253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330253 -212.08318 -212.08318 30.361286 -75.537317 -10.381512 177.00268 -212.08318 0 1330300 -212.08553 -212.08553 -15.970272 -18.260592 -18.187101 -11.463124 -212.08553 0 1330400 -212.08569 -212.08569 1.260638 -1.3584739 0.38709577 4.7532922 -212.08569 0 1330500 -212.08571 -212.08571 0.032327562 -0.24897946 0.35562728 -0.0096651385 -212.08571 0 1330600 -212.08571 -212.08571 -0.37687267 0.72122636 -2.213733 0.36188867 -212.08571 0 1330700 -212.08571 -212.08571 0.10821319 0.17692897 0.10083152 0.046879082 -212.08571 0 1330800 -212.08571 -212.08571 0.037598668 0.091013942 -0.010065648 0.031847711 -212.08571 0 1330900 -212.08571 -212.08571 -0.0074607242 -0.011289444 -0.039594113 0.028501384 -212.08571 0 1331000 -212.08571 -212.08571 0.049639009 0.075589732 0.30234581 -0.22901851 -212.08571 0 1331100 -212.08571 -212.08571 0.0049559894 -0.015833294 0.021714266 0.0089869957 -212.08571 0 1331200 -212.08571 -212.08571 -0.002481421 -0.0019219416 0.00127803 -0.0068003514 -212.08571 0 1331300 -212.08571 -212.08571 0.0035361046 0.003622978 4.7434232e-05 0.0069379015 -212.08571 0 1331400 -212.08571 -212.08571 -0.0074077701 -0.010450424 -0.0076294082 -0.0041434783 -212.08571 0 1331500 -212.08571 -212.08571 4.0037093e-07 0.00034043374 0.0012575154 -0.001596748 -212.08571 0 1331600 -212.08571 -212.08571 0.00037397258 0.00030071409 0.000336502 0.00048470165 -212.08571 0 1331674 -212.08571 -212.08571 2.451175e-05 0.0018227781 3.6387241e-05 -0.0017856301 -212.08571 0 Loop time of 44.5696 on 1 procs for 1421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.083184503 -212.085714848 -212.085714848 Force two-norm initial, final = 0.615755 8.02084e-06 Force max component initial, final = 0.554807 5.71638e-06 Final line search alpha, max atom move = 1 5.71638e-06 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.278 | 40.278 | 40.278 | 0.0 | 90.37 Neigh | 1.629 | 1.629 | 1.629 | 0.0 | 3.65 Comm | 0.7982 | 0.7982 | 0.7982 | 0.0 | 1.79 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.00 Modify | 0.0030918 | 0.0030918 | 0.0030918 | 0.0 | 0.01 Other | | 1.86 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 194 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331674 -212.11112 -212.11112 -10.764623 3.5519793 26.421523 -62.267371 -212.11112 0 1331700 -212.11137 -212.11137 0.62899776 11.907762 -0.5538864 -9.4668827 -212.11137 0 1331800 -212.11142 -212.11142 -0.67865999 0.14130025 0.069006926 -2.2462871 -212.11142 0 1331900 -212.11143 -212.11143 0.11292389 0.14994434 -0.15147424 0.34030156 -212.11143 0 1332000 -212.11143 -212.11143 0.092797322 -0.044332554 -0.060262425 0.38298695 -212.11143 0 1332100 -212.11143 -212.11143 0.02337373 0.058007621 -0.034281218 0.046394786 -212.11143 0 1332200 -212.11143 -212.11143 0.059513824 0.054837308 0.054923546 0.068780617 -212.11143 0 1332300 -212.11143 -212.11143 0.0035145677 0.0041904171 0.0069716627 -0.00061837669 -212.11143 0 1332400 -212.11143 -212.11143 -0.00021606636 0.00014886813 -0.0017537356 0.00095666833 -212.11143 0 1332500 -212.11143 -212.11143 -1.6226812e-06 -3.230455e-06 2.9419174e-08 -1.6670078e-06 -212.11143 0 1332600 -212.11143 -212.11143 2.7056919e-09 2.4041283e-09 6.1713664e-09 -4.5841892e-10 -212.11143 0 1332700 -212.11143 -212.11143 5.225061e-09 3.0478441e-09 3.9762347e-09 8.6511041e-09 -212.11143 0 1332747 -212.11143 -212.11143 1.6854262e-10 1.9176109e-10 1.6211068e-10 1.517561e-10 -212.11143 0 Loop time of 33.245 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.111116399 -212.111430851 -212.111430851 Force two-norm initial, final = 0.216259 1.31403e-12 Force max component initial, final = 0.195218 6.01156e-13 Final line search alpha, max atom move = 1 6.01156e-13 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.673 | 30.673 | 30.673 | 0.0 | 92.26 Neigh | 0.7528 | 0.7528 | 0.7528 | 0.0 | 2.26 Comm | 0.4231 | 0.4231 | 0.4231 | 0.0 | 1.27 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.002284 | 0.002284 | 0.002284 | 0.0 | 0.01 Other | | 1.394 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1332747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332747 -212.04216 -212.04216 27.753418 -77.940504 -2.709821 163.91058 -212.04216 0 1332800 -212.04422 -212.04422 -1.6869186 -1.3069284 10.086391 -13.840219 -212.04422 0 1332900 -212.04432 -212.04432 -0.39865944 -0.13259544 -0.038500577 -1.0248823 -212.04432 0 1333000 -212.04432 -212.04432 -0.2515388 0.66509024 -0.50683271 -0.91287392 -212.04432 0 1333100 -212.04432 -212.04432 0.0062008508 0.044861274 -0.71365821 0.68739948 -212.04432 0 1333200 -212.04432 -212.04432 0.038038462 -0.0053260812 0.063646597 0.055794869 -212.04432 0 1333300 -212.04432 -212.04432 0.00016281237 -0.00039660227 0.00028080218 0.0006042372 -212.04432 0 1333400 -212.04432 -212.04432 5.5131306e-06 6.069306e-06 -1.068944e-05 2.1159525e-05 -212.04432 0 1333500 -212.04432 -212.04432 -1.1239075e-06 1.7335312e-05 -1.9284648e-05 -1.422387e-06 -212.04432 0 1333549 -212.04432 -212.04432 -1.58268e-09 -9.653176e-10 3.9899124e-09 -7.7726347e-09 -212.04432 0 Loop time of 25.2227 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 = -212.042159241 -212.044324008 -212.044324008 Force two-norm initial, final = 0.579715 6.62187e-11 Force max component initial, final = 0.513843 2.43616e-11 Final line search alpha, max atom move = 1 2.43616e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.112 | 23.112 | 23.112 | 0.0 | 91.63 Neigh | 0.73446 | 0.73446 | 0.73446 | 0.0 | 2.91 Comm | 0.40027 | 0.40027 | 0.40027 | 0.0 | 1.59 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 0.9737 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1333549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333549 -211.98037 -211.98037 26.397049 -75.16452 -1.2574494 155.61312 -211.98037 0 1333600 -211.98216 -211.98216 -7.3426864 -19.556173 -3.1666046 0.6947187 -211.98216 0 1333700 -211.98222 -211.98222 -0.80468041 0.25303067 -1.9963925 -0.67067934 -211.98222 0 1333800 -211.98222 -211.98222 0.12343905 -0.026000564 0.3105509 0.085766808 -211.98222 0 1333900 -211.98223 -211.98223 0.0267039 0.025144759 0.012673469 0.042293472 -211.98223 0 1334000 -211.98223 -211.98223 0.06084261 0.095214302 -0.024771665 0.11208519 -211.98223 0 1334100 -211.98223 -211.98223 -0.0011060683 -0.0038018632 -0.0010548094 0.0015384679 -211.98223 0 1334200 -211.98223 -211.98223 -0.00064322847 -0.0054658254 -0.00043545762 0.0039715976 -211.98223 0 1334292 -211.98223 -211.98223 0.0029839877 0.0022258245 0.011400351 -0.0046742128 -211.98223 0 Loop time of 23.1022 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 = -211.980366747 -211.982225102 -211.982225102 Force two-norm initial, final = 0.551556 4.02394e-05 Force max component initial, final = 0.487933 3.57506e-05 Final line search alpha, max atom move = 1 3.57506e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.318 | 21.318 | 21.318 | 0.0 | 92.28 Neigh | 0.49445 | 0.49445 | 0.49445 | 0.0 | 2.14 Comm | 0.38041 | 0.38041 | 0.38041 | 0.0 | 1.65 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.01 Other | | 0.9074 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1334292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334292 -211.92617 -211.92617 23.495032 -67.995099 0.608576 137.87162 -211.92617 0 1334300 -211.92715 -211.92715 25.266102 -7.8934621 42.811856 40.87991 -211.92715 0 1334400 -211.9276 -211.9276 -0.27350216 -1.1781044 0.23049743 0.12710047 -211.9276 0 1334500 -211.9276 -211.9276 -0.096105323 -0.1239849 -0.051775345 -0.11255572 -211.9276 0 1334600 -211.9276 -211.9276 0.082225715 0.098196731 0.12125612 0.02722429 -211.9276 0 1334700 -211.9276 -211.9276 -0.00011715851 0.00035916076 -0.0011990774 0.00048844112 -211.9276 0 1334800 -211.9276 -211.9276 -8.0715437e-06 -1.2422037e-05 -2.3447458e-05 1.1654863e-05 -211.9276 0 1334900 -211.9276 -211.9276 -1.5175051e-07 1.0874603e-07 -3.0420238e-07 -2.5979519e-07 -211.9276 0 1335000 -211.9276 -211.9276 -4.3402087e-09 -2.6082805e-08 6.9178307e-09 6.144348e-09 -211.9276 0 1335100 -211.9276 -211.9276 5.2000333e-09 6.4302222e-09 6.9324472e-09 2.2374304e-09 -211.9276 0 1335200 -211.9276 -211.9276 4.6804918e-09 2.3721782e-09 2.5153343e-09 9.1539631e-09 -211.9276 0 1335274 -211.9276 -211.9276 -2.7521529e-09 -2.6612847e-09 -6.11472e-09 5.1954609e-10 -211.9276 0 Loop time of 30.448 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 = -211.926168803 -211.927601273 -211.927601273 Force two-norm initial, final = 0.490526 2.14326e-11 Force max component initial, final = 0.432391 1.91788e-11 Final line search alpha, max atom move = 1 1.91788e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.295 | 28.295 | 28.295 | 0.0 | 92.93 Neigh | 0.28839 | 0.28839 | 0.28839 | 0.0 | 0.95 Comm | 0.42854 | 0.42854 | 0.42854 | 0.0 | 1.41 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.042824 | 0.042824 | 0.042824 | 0.0 | 0.14 Other | | 1.392 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335274 -211.88143 -211.88143 21.534953 -54.54662 2.6122422 116.53924 -211.88143 0 1335300 -211.88235 -211.88235 2.3230521 2.461607 3.7225918 0.78495734 -211.88235 0 1335400 -211.88243 -211.88243 -0.56535891 -0.22209485 -1.1740745 -0.29990736 -211.88243 0 1335500 -211.88244 -211.88244 0.23894896 -0.15289097 0.29741135 0.57232651 -211.88244 0 1335600 -211.88244 -211.88244 -0.45652015 -0.13721606 -0.025389617 -1.2069548 -211.88244 0 1335700 -211.88244 -211.88244 -0.11236865 -0.045883769 -0.13508673 -0.15613546 -211.88244 0 1335800 -211.88244 -211.88244 0.0011754656 0.0015793242 0.00042787387 0.0015191987 -211.88244 0 1335835 -211.88244 -211.88244 -0.00045663466 0.0066430539 -0.00048499277 -0.0075279651 -211.88244 0 Loop time of 17.4937 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.881434712 -211.882439603 -211.882439603 Force two-norm initial, final = 0.410579 3.1565e-05 Force max component initial, final = 0.365555 2.36109e-05 Final line search alpha, max atom move = 1 2.36109e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 91.06 Neigh | 0.48074 | 0.48074 | 0.48074 | 0.0 | 2.75 Comm | 0.27592 | 0.27592 | 0.27592 | 0.0 | 1.58 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.8059 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1335835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335835 -211.84758 -211.84758 16.116715 -41.065421 2.5695127 86.846055 -211.84758 0 1335900 -211.84814 -211.84814 3.7146125 -0.1277711 1.9970255 9.274583 -211.84814 0 1336000 -211.84815 -211.84815 0.29819555 0.22185405 0.23178106 0.44095154 -211.84815 0 1336100 -211.84815 -211.84815 -0.0071315311 -0.25488575 0.26449315 -0.031001995 -211.84815 0 1336200 -211.84815 -211.84815 0.0028090218 -0.0037198428 -0.0044135042 0.016560412 -211.84815 0 1336300 -211.84815 -211.84815 -0.03791546 -0.022768852 -0.1015362 0.010558667 -211.84815 0 1336400 -211.84815 -211.84815 -0.00085504152 -1.89977e-05 -0.0024001155 -0.00014601137 -211.84815 0 1336500 -211.84815 -211.84815 -1.8872425e-05 -5.1701856e-05 -5.8663871e-05 5.3748451e-05 -211.84815 0 1336600 -211.84815 -211.84815 -2.4663455e-06 -2.2019926e-06 -2.1765133e-06 -3.0205307e-06 -211.84815 0 1336700 -211.84815 -211.84815 -4.5200806e-09 -1.4618935e-09 7.9252527e-10 -1.2890874e-08 -211.84815 0 1336800 -211.84815 -211.84815 -4.8875576e-09 -9.3549948e-09 -1.3996725e-09 -3.9080054e-09 -211.84815 0 1336900 -211.84815 -211.84815 6.6552044e-10 7.4736711e-10 5.5639205e-10 6.9280217e-10 -211.84815 0 1337000 -211.84815 -211.84815 -1.718323e-11 1.1424202e-10 -3.1551418e-10 1.4972247e-10 -211.84815 0 1337025 -211.84815 -211.84815 -2.2519328e-10 3.9636585e-10 -5.594162e-10 -5.1252948e-10 -211.84815 0 Loop time of 38.5753 on 1 procs for 1190 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.84757743 -211.848153891 -211.848153891 Force two-norm initial, final = 0.306789 3.22781e-12 Force max component initial, final = 0.272461 1.7552e-12 Final line search alpha, max atom move = 1 1.7552e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.646 | 35.646 | 35.646 | 0.0 | 92.41 Neigh | 0.54605 | 0.54605 | 0.54605 | 0.0 | 1.42 Comm | 0.57343 | 0.57343 | 0.57343 | 0.0 | 1.49 Output | 0.016816 | 0.016816 | 0.016816 | 0.0 | 0.04 Modify | 0.040561 | 0.040561 | 0.040561 | 0.0 | 0.11 Other | | 1.753 | | | 4.54 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: 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 = 71 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 : 1337025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337025 -211.82545 -211.82545 9.4556741 -28.264427 1.5059127 55.125537 -211.82545 0 1337100 -211.82569 -211.82569 -1.8147742 -2.7886733 -1.0728588 -1.5827905 -211.82569 0 1337200 -211.82569 -211.82569 -0.027284385 -0.1521555 0.055975457 0.014326889 -211.82569 0 1337300 -211.8257 -211.8257 0.17225667 0.3573236 -0.2753503 0.43479671 -211.8257 0 1337400 -211.8257 -211.8257 0.011834993 0.015419015 -0.027556831 0.047642794 -211.8257 0 1337500 -211.8257 -211.8257 -0.014343272 -0.10643332 0.045509519 0.017893988 -211.8257 0 1337600 -211.8257 -211.8257 -0.0027989873 -0.005622675 0.0021790792 -0.0049533662 -211.8257 0 1337700 -211.8257 -211.8257 -0.0012704723 0.00084700095 -0.002400122 -0.002258296 -211.8257 0 1337800 -211.8257 -211.8257 4.7512161e-06 1.4646091e-05 2.1047049e-06 -2.4971472e-06 -211.8257 0 1337801 -211.8257 -211.8257 4.7512161e-06 1.4646091e-05 2.1047049e-06 -2.4971472e-06 -211.8257 0 Loop time of 25.1104 on 1 procs for 776 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.825453374 -211.825696234 -211.825696234 Force two-norm initial, final = 0.198026 6.81988e-07 Force max component initial, final = 0.172969 1.75544e-07 Final line search alpha, max atom move = 0.5 8.7772e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.775 | 23.775 | 23.775 | 0.0 | 94.68 Neigh | 0.1859 | 0.1859 | 0.1859 | 0.0 | 0.74 Comm | 0.31911 | 0.31911 | 0.31911 | 0.0 | 1.27 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.07 Other | | 0.8118 | | | 3.23 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: 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 = 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 : 1337801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337801 -211.81555 -211.81555 2.5862875 -14.161936 -2.2900162 24.210815 -211.81555 0 1337900 -211.8156 -211.8156 -0.46514644 -1.6382883 0.81088314 -0.56803413 -211.8156 0 1338000 -211.8156 -211.8156 0.03853406 -0.37997637 0.30879703 0.18678152 -211.8156 0 1338100 -211.8156 -211.8156 0.0023376512 0.003202688 0.00038060822 0.0034296574 -211.8156 0 1338163 -211.8156 -211.8156 5.6730205e-06 -0.00036108167 0.00038100832 -2.9075925e-06 -211.8156 0 Loop time of 11.6855 on 1 procs for 362 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.815545159 -211.815596908 -211.815596908 Force two-norm initial, final = 0.0900095 2.60925e-06 Force max component initial, final = 0.0759727 1.19561e-06 Final line search alpha, max atom move = 1 1.19561e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 93.51 Neigh | 0.12183 | 0.12183 | 0.12183 | 0.0 | 1.04 Comm | 0.12943 | 0.12943 | 0.12943 | 0.0 | 1.11 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.01 Other | | 0.506 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 1338163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338163 -211.81805 -211.81805 -2.3621965 -0.53468764 0.60812581 -7.1600278 -211.81805 0 1338200 -211.81806 -211.81806 0.14930599 0.27031101 -0.064978254 0.24258522 -211.81806 0 1338300 -211.81806 -211.81806 0.083928224 0.21520983 -0.087292918 0.12386776 -211.81806 0 1338400 -211.81806 -211.81806 0.14187685 -0.039548547 0.13623609 0.32894302 -211.81806 0 1338500 -211.81806 -211.81806 0.097648064 0.10708674 0.18483385 0.0010236012 -211.81806 0 1338600 -211.81806 -211.81806 0.03722041 0.082624638 0.052071029 -0.023034437 -211.81806 0 1338700 -211.81806 -211.81806 0.0068858599 0.031245491 0.0050413163 -0.015629227 -211.81806 0 1338752 -211.81806 -211.81806 -0.0037069067 -0.012911432 -0.0013222499 0.0031129617 -211.81806 0 Loop time of 18.8786 on 1 procs for 589 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.818052067 -211.818060342 -211.818060342 Force two-norm initial, final = 0.0236329 6.42722e-05 Force max component initial, final = 0.0224685 4.05161e-05 Final line search alpha, max atom move = 1 4.05161e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.713 | 17.713 | 17.713 | 0.0 | 93.83 Neigh | 0.029708 | 0.029708 | 0.029708 | 0.0 | 0.16 Comm | 0.3791 | 0.3791 | 0.3791 | 0.0 | 2.01 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.01 Other | | 0.7553 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338752 -211.8329 -211.8329 -4.872917 17.655879 1.2582766 -33.532906 -211.8329 0 1338800 -211.833 -211.833 0.085732697 -0.50886015 2.6187478 -1.8526896 -211.833 0 1338900 -211.833 -211.833 0.50157131 0.28429044 1.0974115 0.12301202 -211.833 0 1339000 -211.833 -211.833 0.029115552 0.078158495 -0.081647629 0.090835789 -211.833 0 1339100 -211.833 -211.833 -0.049622236 -0.034511788 -0.032256602 -0.082098318 -211.833 0 1339200 -211.833 -211.833 -0.008813511 0.018457178 -0.02977075 -0.015126961 -211.833 0 1339300 -211.833 -211.833 -0.0012249335 -0.002174024 -0.00031214037 -0.0011886362 -211.833 0 1339400 -211.833 -211.833 0.0015753874 0.0045820306 -0.00037984526 0.00052397688 -211.833 0 1339500 -211.833 -211.833 8.3030003e-05 0.00012031321 0.0001549418 -2.6164998e-05 -211.833 0 1339600 -211.833 -211.833 5.5635626e-09 -3.1958665e-08 -1.9232018e-08 6.7881371e-08 -211.833 0 1339700 -211.833 -211.833 4.566338e-10 9.58186e-10 1.3302882e-10 2.7868658e-10 -211.833 0 1339720 -211.833 -211.833 -6.4994287e-10 -4.7759222e-11 -9.7251261e-10 -9.2955676e-10 -211.833 0 Loop time of 31.2106 on 1 procs for 968 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.832902413 -211.833002804 -211.833002804 Force two-norm initial, final = 0.12149 4.37165e-12 Force max component initial, final = 0.105226 3.05165e-12 Final line search alpha, max atom move = 1 3.05165e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.018 | 29.018 | 29.018 | 0.0 | 92.97 Neigh | 0.26153 | 0.26153 | 0.26153 | 0.0 | 0.84 Comm | 0.46363 | 0.46363 | 0.46363 | 0.0 | 1.49 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.022862 | 0.022862 | 0.022862 | 0.0 | 0.07 Other | | 1.444 | | | 4.63 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: 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 = 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 : 1339720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339720 -211.85974 -211.85974 -11.819159 32.454953 -1.4319376 -66.480492 -211.85974 0 1339800 -211.86008 -211.86008 0.13381096 -0.51250848 0.84484825 0.069093109 -211.86008 0 1339900 -211.86008 -211.86008 -0.92018824 -2.8569289 0.3259578 -0.22959358 -211.86008 0 1340000 -211.86009 -211.86009 -0.5013297 -0.21817667 -0.60945787 -0.67635456 -211.86009 0 1340100 -211.86009 -211.86009 -0.060775936 -0.020837335 -0.096280385 -0.065210087 -211.86009 0 1340200 -211.86009 -211.86009 -0.026123598 -0.026403015 0.0084852022 -0.060452982 -211.86009 0 1340300 -211.86009 -211.86009 0.019320853 0.053623988 0.012802532 -0.0084639621 -211.86009 0 1340346 -211.86009 -211.86009 0.010069613 0.013746607 0.0086617823 0.007800448 -211.86009 0 Loop time of 20.3199 on 1 procs for 626 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.859741548 -211.860085802 -211.860085802 Force two-norm initial, final = 0.236215 6.04111e-05 Force max component initial, final = 0.208606 4.31261e-05 Final line search alpha, max atom move = 1 4.31261e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.914 | 18.914 | 18.914 | 0.0 | 93.08 Neigh | 0.37067 | 0.37067 | 0.37067 | 0.0 | 1.82 Comm | 0.24305 | 0.24305 | 0.24305 | 0.0 | 1.20 Output | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.10 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.01 Other | | 0.7703 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1340346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340346 -211.89787 -211.89787 -14.801756 46.345485 0.30371451 -91.054468 -211.89787 0 1340400 -211.89854 -211.89854 5.668517 6.6093974 10.608899 -0.21274561 -211.89854 0 1340500 -211.89857 -211.89857 -0.0050008425 0.03790658 0.051485019 -0.10439413 -211.89857 0 1340600 -211.89857 -211.89857 0.31829715 0.44000205 0.34131589 0.17357351 -211.89857 0 1340700 -211.89857 -211.89857 -0.00064915092 -0.0017682152 -0.0003983337 0.0002190961 -211.89857 0 1340800 -211.89857 -211.89857 3.9466027e-05 -0.00084806923 -0.00038793696 0.0013544043 -211.89857 0 1340900 -211.89857 -211.89857 -7.0781959e-05 8.5563257e-06 0.00022709535 -0.00044799755 -211.89857 0 1341000 -211.89857 -211.89857 1.9559599e-05 -1.9095603e-05 2.7859214e-05 4.9915186e-05 -211.89857 0 1341100 -211.89857 -211.89857 7.7394636e-07 4.6975377e-07 5.5216094e-07 1.2999244e-06 -211.89857 0 1341146 -211.89857 -211.89857 -6.7301675e-09 -1.401771e-09 -9.3156027e-09 -9.4731289e-09 -211.89857 0 Loop time of 26.1572 on 1 procs for 800 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.897873987 -211.898569481 -211.898569481 Force two-norm initial, final = 0.326372 6.08211e-11 Force max component initial, final = 0.285686 2.97249e-11 Final line search alpha, max atom move = 1 2.97249e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.28 | 24.28 | 24.28 | 0.0 | 92.82 Neigh | 0.37746 | 0.37746 | 0.37746 | 0.0 | 1.44 Comm | 0.39256 | 0.39256 | 0.39256 | 0.0 | 1.50 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.01 Other | | 1.105 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1341146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341146 -211.94633 -211.94633 -19.652047 58.993286 0.12885113 -118.07828 -211.94633 0 1341200 -211.94741 -211.94741 2.0667429 -2.6075185 -5.99296 14.800707 -211.94741 0 1341300 -211.94744 -211.94744 -0.082713588 0.18799063 -0.24484244 -0.19128896 -211.94744 0 1341400 -211.94744 -211.94744 0.0012500671 0.15375321 -0.022074924 -0.12792809 -211.94744 0 1341500 -211.94744 -211.94744 0.011788158 0.021508278 0.014425031 -0.00056883384 -211.94744 0 1341600 -211.94744 -211.94744 0.0095482043 0.020078736 0.063720252 -0.055154375 -211.94744 0 1341700 -211.94744 -211.94744 0.00069699036 0.0036286639 0.0011665179 -0.0027042107 -211.94744 0 1341764 -211.94744 -211.94744 0.00023356883 -6.1461656e-05 0.00082493523 -6.276707e-05 -211.94744 0 Loop time of 20.3641 on 1 procs for 618 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.946333414 -211.947440515 -211.947440515 Force two-norm initial, final = 0.421201 3.23758e-06 Force max component initial, final = 0.370421 2.58764e-06 Final line search alpha, max atom move = 1 2.58764e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.401 | 18.401 | 18.401 | 0.0 | 90.36 Neigh | 0.6328 | 0.6328 | 0.6328 | 0.0 | 3.11 Comm | 0.41366 | 0.41366 | 0.41366 | 0.0 | 2.03 Output | 0.01655 | 0.01655 | 0.01655 | 0.0 | 0.08 Modify | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.11 Other | | 0.8782 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1341764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341764 -212.00345 -212.00345 -22.783843 67.395777 0.79667673 -136.54398 -212.00345 0 1341800 -212.00489 -212.00489 -0.9468401 -4.4443514 0.23947643 1.3643547 -212.00489 0 1341900 -212.00498 -212.00498 0.18065948 3.0199246 -0.64342161 -1.8345246 -212.00498 0 1342000 -212.00498 -212.00498 -0.076745291 -0.04491294 -0.095612642 -0.08971029 -212.00498 0 1342100 -212.00498 -212.00498 -0.060373578 -0.073156387 -0.048131319 -0.059833027 -212.00498 0 1342200 -212.00498 -212.00498 0.094005299 0.046929083 0.13115574 0.10393107 -212.00498 0 1342300 -212.00498 -212.00498 0.0053998479 -0.0048639738 0.0089878335 0.012075684 -212.00498 0 1342400 -212.00498 -212.00498 0.00034681863 0.00030872331 -0.00031526473 0.0010469973 -212.00498 0 1342500 -212.00498 -212.00498 -3.8095179e-05 -4.6826987e-05 -1.1174064e-05 -5.6284485e-05 -212.00498 0 1342600 -212.00498 -212.00498 -1.077195e-08 2.7948454e-07 5.8225784e-08 -3.7002618e-07 -212.00498 0 1342700 -212.00498 -212.00498 -1.0862297e-07 4.9918486e-08 -2.3807976e-07 -1.3770763e-07 -212.00498 0 1342800 -212.00498 -212.00498 3.8142431e-10 4.1736323e-10 1.1955219e-10 6.0735752e-10 -212.00498 0 1342820 -212.00498 -212.00498 -6.58229e-11 -1.9809082e-11 1.1696862e-10 -2.9462824e-10 -212.00498 0 Loop time of 33.1019 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 = -212.003448456 -212.004982582 -212.004982582 Force two-norm initial, final = 0.486075 1.28524e-12 Force max component initial, final = 0.428279 9.24264e-13 Final line search alpha, max atom move = 1 9.24264e-13 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.625 | 30.625 | 30.625 | 0.0 | 92.52 Neigh | 0.40326 | 0.40326 | 0.40326 | 0.0 | 1.22 Comm | 0.53963 | 0.53963 | 0.53963 | 0.0 | 1.63 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.07 Other | | 1.511 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1342820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342820 -212.06722 -212.06722 -26.936922 70.906767 1.2195429 -152.93708 -212.06722 0 1342900 -212.0691 -212.0691 -0.91434622 -2.691393 -3.8423327 3.790687 -212.0691 0 1343000 -212.06913 -212.06913 0.82982437 0.99811703 0.64400339 0.8473527 -212.06913 0 1343100 -212.06913 -212.06913 0.017227703 -0.074899313 0.42737844 -0.30079602 -212.06913 0 1343200 -212.06913 -212.06913 0.0024049289 0.0085037827 0.0013845271 -0.0026735231 -212.06913 0 1343300 -212.06913 -212.06913 -0.029072748 -0.044978948 -0.047841465 0.0056021686 -212.06913 0 1343400 -212.06913 -212.06913 0.011180452 0.0061972892 0.031101943 -0.0037578752 -212.06913 0 1343500 -212.06913 -212.06913 0.00051006172 0.02912197 -0.00047667944 -0.027115105 -212.06913 0 1343563 -212.06913 -212.06913 0.00031452351 0.00018248057 0.00020165762 0.00055943235 -212.06913 0 Loop time of 23.1757 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 = -212.067216272 -212.069133478 -212.069133478 Force two-norm initial, final = 0.538062 3.02345e-06 Force max component initial, final = 0.479607 1.75468e-06 Final line search alpha, max atom move = 1 1.75468e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.506 | 21.506 | 21.506 | 0.0 | 92.79 Neigh | 0.64823 | 0.64823 | 0.64823 | 0.0 | 2.80 Comm | 0.21874 | 0.21874 | 0.21874 | 0.0 | 0.94 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0016463 | 0.0016463 | 0.0016463 | 0.0 | 0.01 Other | | 0.8013 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1343563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343563 -212.13501 -212.13501 -26.786466 74.238434 5.2693204 -159.86715 -212.13501 0 1343600 -212.13698 -212.13698 7.2054163 1.0049515 11.957873 8.6534249 -212.13698 0 1343700 -212.13716 -212.13716 1.7436848 0.67851467 2.9070043 1.6455355 -212.13716 0 1343800 -212.13716 -212.13716 -0.34457037 -0.36879776 -0.47112208 -0.19379127 -212.13716 0 1343900 -212.13716 -212.13716 -0.058654402 -0.066046124 -0.045379537 -0.064537545 -212.13716 0 1344000 -212.13716 -212.13716 0.0034195338 -6.2473548e-05 -0.0050462017 0.015367277 -212.13716 0 1344054 -212.13716 -212.13716 0.00012804272 0.00050128742 -0.00015832842 4.1169152e-05 -212.13716 0 Loop time of 15.6913 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.135006176 -212.137158389 -212.137158389 Force two-norm initial, final = 0.562852 2.31104e-06 Force max component initial, final = 0.501232 1.57091e-06 Final line search alpha, max atom move = 1 1.57091e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.348 | 14.348 | 14.348 | 0.0 | 91.44 Neigh | 0.52113 | 0.52113 | 0.52113 | 0.0 | 3.32 Comm | 0.18501 | 0.18501 | 0.18501 | 0.0 | 1.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.01 Other | | 0.6361 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1344054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344054 -212.20338 -212.20338 -29.006931 68.033706 6.4880714 -161.54257 -212.20338 0 1344100 -212.20544 -212.20544 -1.8413871 -6.7467655 1.8767597 -0.65415554 -212.20544 0 1344200 -212.20559 -212.20559 -0.06073942 0.019150606 -0.94324344 0.74187457 -212.20559 0 1344300 -212.20559 -212.20559 0.72040503 1.2566098 0.3211065 0.58349877 -212.20559 0 1344400 -212.20559 -212.20559 -0.27995486 0.27126315 -0.15427971 -0.95684803 -212.20559 0 1344500 -212.20559 -212.20559 0.059587459 0.14495887 -0.0063305024 0.040134013 -212.20559 0 1344600 -212.20559 -212.20559 -0.0048399884 0.010095424 -0.023227767 -0.0013876214 -212.20559 0 1344700 -212.20559 -212.20559 -0.00028290304 0.00041532965 -2.0578291e-05 -0.0012434605 -212.20559 0 1344792 -212.20559 -212.20559 -0.00090708516 -0.0018367901 -1.0951167e-05 -0.00087351422 -212.20559 0 Loop time of 23.0735 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 = -212.203382095 -212.205593785 -212.205593785 Force two-norm initial, final = 0.559968 6.38504e-06 Force max component initial, final = 0.506381 5.75481e-06 Final line search alpha, max atom move = 1 5.75481e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.918 | 20.918 | 20.918 | 0.0 | 90.66 Neigh | 0.68834 | 0.68834 | 0.68834 | 0.0 | 2.98 Comm | 0.51141 | 0.51141 | 0.51141 | 0.0 | 2.22 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.01 Other | | 0.9543 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 77 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 : 1344792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344792 -212.26849 -212.26849 -28.071797 57.525501 10.340844 -152.08174 -212.26849 0 1344800 -212.26977 -212.26977 -1.7606626 1.669642 5.0621274 -12.013757 -212.26977 0 1344900 -212.27046 -212.27046 0.52286254 0.030706827 1.2497325 0.28814824 -212.27046 0 1345000 -212.27049 -212.27049 0.32497708 -1.6906904 1.3420885 1.3235331 -212.27049 0 1345100 -212.27049 -212.27049 -0.15378053 -0.58509991 0.61328202 -0.4895237 -212.27049 0 1345200 -212.2705 -212.2705 0.085898294 0.040259487 0.20424267 0.013192724 -212.2705 0 1345300 -212.2705 -212.2705 0.034868853 0.14645743 0.037292484 -0.079143356 -212.2705 0 1345400 -212.2705 -212.2705 0.0012162708 0.00053874507 0.0017286554 0.0013814121 -212.2705 0 1345500 -212.2705 -212.2705 0.00011723099 -0.0013341907 0.00232914 -0.0006432564 -212.2705 0 1345600 -212.2705 -212.2705 -1.5763887e-07 -7.3656639e-07 -1.0169511e-07 3.653449e-07 -212.2705 0 1345700 -212.2705 -212.2705 7.2627011e-09 3.2146627e-09 9.0965428e-09 9.4768977e-09 -212.2705 0 1345800 -212.2705 -212.2705 -1.0583732e-08 -1.6751172e-08 -7.1275908e-09 -7.8724321e-09 -212.2705 0 1345900 -212.2705 -212.2705 1.2610957e-10 -3.2277781e-11 -7.0864277e-10 1.1192493e-09 -212.2705 0 1345958 -212.2705 -212.2705 -4.2662504e-10 -6.2307486e-09 -7.5845907e-10 5.7093326e-09 -212.2705 0 Loop time of 36.2512 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.268490087 -212.270496316 -212.270496316 Force two-norm initial, final = 0.520414 2.69103e-11 Force max component initial, final = 0.476623 1.95181e-11 Final line search alpha, max atom move = 1 1.95181e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.884 | 32.884 | 32.884 | 0.0 | 90.71 Neigh | 1.2449 | 1.2449 | 1.2449 | 0.0 | 3.43 Comm | 0.62551 | 0.62551 | 0.62551 | 0.0 | 1.73 Output | 0.033112 | 0.033112 | 0.033112 | 0.0 | 0.09 Modify | 0.0025575 | 0.0025575 | 0.0025575 | 0.0 | 0.01 Other | | 1.461 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345958 -212.32612 -212.32612 -29.015057 41.198279 10.991666 -139.23511 -212.32612 0 1346000 -212.32762 -212.32762 -2.9055001 -1.3151591 4.889477 -12.290818 -212.32762 0 1346100 -212.32772 -212.32772 0.84687922 0.65736853 0.71989757 1.1633716 -212.32772 0 1346200 -212.32773 -212.32773 0.37369352 -0.04197754 -0.16058329 1.3236414 -212.32773 0 1346300 -212.32774 -212.32774 0.25057959 0.62498004 0.27692967 -0.15017093 -212.32774 0 1346400 -212.32774 -212.32774 -0.027537239 -0.078663518 0.014835835 -0.018784035 -212.32774 0 1346500 -212.32774 -212.32774 -0.022798422 0.0090203971 -0.017621196 -0.059794468 -212.32774 0 1346600 -212.32774 -212.32774 -0.016000133 -0.0065124738 -0.030892151 -0.010595775 -212.32774 0 1346700 -212.32774 -212.32774 0.00021669783 -0.0006435913 0.00095894004 0.00033474476 -212.32774 0 1346757 -212.32774 -212.32774 5.126001e-08 2.4798518e-08 1.5627471e-07 -2.7293192e-08 -212.32774 0 Loop time of 25.2507 on 1 procs for 799 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 = -212.326119625 -212.327740152 -212.327740152 Force two-norm initial, final = 0.464897 7.56803e-09 Force max component initial, final = 0.436275 1.80611e-09 Final line search alpha, max atom move = 0.5 9.03055e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.478 | 22.478 | 22.478 | 0.0 | 89.02 Neigh | 0.95682 | 0.95682 | 0.95682 | 0.0 | 3.79 Comm | 0.61831 | 0.61831 | 0.61831 | 0.0 | 2.45 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.01 Other | | 1.196 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1346757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346757 -212.37224 -212.37224 -17.499597 26.496202 20.584805 -99.579797 -212.37224 0 1346800 -212.37316 -212.37316 4.2883833 7.1542309 2.1606837 3.5502352 -212.37316 0 1346900 -212.37323 -212.37323 -0.40558173 -0.30548406 -1.091566 0.18030488 -212.37323 0 1347000 -212.37323 -212.37323 -0.14675874 -0.27343421 0.14092898 -0.30777099 -212.37323 0 1347100 -212.37323 -212.37323 0.17031388 -0.003712195 0.36961648 0.14503736 -212.37323 0 1347200 -212.37323 -212.37323 0.027087506 0.081678024 0.28030952 -0.28072502 -212.37323 0 1347300 -212.37323 -212.37323 0.014122823 -0.05242161 0.042325234 0.052464845 -212.37323 0 1347400 -212.37323 -212.37323 -0.00053256757 -0.0046911446 0.013215858 -0.010122416 -212.37323 0 1347420 -212.37323 -212.37323 0.00096537299 0.00068077109 -0.00035742422 0.0025727721 -212.37323 0 Loop time of 20.9887 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.372242372 -212.373232904 -212.373232904 Force two-norm initial, final = 0.336672 1.18488e-05 Force max component initial, final = 0.311959 8.06119e-06 Final line search alpha, max atom move = 1 8.06119e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.361 | 18.361 | 18.361 | 0.0 | 87.48 Neigh | 1.2287 | 1.2287 | 1.2287 | 0.0 | 5.85 Comm | 0.51249 | 0.51249 | 0.51249 | 0.0 | 2.44 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.01 Other | | 0.8849 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1347420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347420 -212.40337 -212.40337 -11.349579 5.4897642 28.847065 -68.385565 -212.40337 0 1347500 -212.40378 -212.40378 -1.5220322 -3.2434211 1.1258025 -2.4484781 -212.40378 0 1347600 -212.40381 -212.40381 -0.79240967 -0.56932175 -1.3248039 -0.48310333 -212.40381 0 1347700 -212.40382 -212.40382 -0.16858145 -0.21402984 0.5447235 -0.83643801 -212.40382 0 1347800 -212.40382 -212.40382 -0.0013043307 0.10577863 -0.094018375 -0.015673243 -212.40382 0 1347900 -212.40382 -212.40382 -2.0655075e-05 -0.00013336527 0.00039039874 -0.0003189987 -212.40382 0 1348000 -212.40382 -212.40382 -6.1666802e-06 6.3115141e-05 -5.1168585e-05 -3.0446597e-05 -212.40382 0 1348100 -212.40382 -212.40382 -8.2250941e-07 -1.8338515e-05 1.9974154e-05 -4.1031677e-06 -212.40382 0 1348200 -212.40382 -212.40382 4.6127621e-08 4.8655915e-08 5.1354384e-08 3.8372564e-08 -212.40382 0 1348300 -212.40382 -212.40382 -6.5612698e-09 -1.3498937e-08 -4.435284e-09 -1.7495884e-09 -212.40382 0 1348366 -212.40382 -212.40382 -7.1174798e-10 3.5070418e-10 -1.8613888e-09 -6.245593e-10 -212.40382 0 Loop time of 30.0332 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.403365274 -212.403821497 -212.403821497 Force two-norm initial, final = 0.237976 6.81703e-12 Force max component initial, final = 0.214205 5.8295e-12 Final line search alpha, max atom move = 1 5.8295e-12 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.169 | 27.169 | 27.169 | 0.0 | 90.46 Neigh | 1.1074 | 1.1074 | 1.1074 | 0.0 | 3.69 Comm | 0.34993 | 0.34993 | 0.34993 | 0.0 | 1.17 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 0.01 Other | | 1.404 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1348366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348366 -212.4174 -212.4174 -7.3477516 -20.378246 33.654292 -35.319301 -212.4174 0 1348400 -212.41751 -212.41751 -0.16362569 -1.9746229 -0.0081643733 1.4919102 -212.41751 0 1348500 -212.41752 -212.41752 0.072731331 0.3525793 -0.29152237 0.15713706 -212.41752 0 1348600 -212.41752 -212.41752 0.00024893773 -0.038765749 -0.028559887 0.068072449 -212.41752 0 1348700 -212.41752 -212.41752 0.020036549 0.013764341 0.030764606 0.015580699 -212.41752 0 1348800 -212.41752 -212.41752 -1.2477355e-06 -0.00025998131 0.00030089871 -4.4660612e-05 -212.41752 0 1348900 -212.41752 -212.41752 -8.0557758e-09 6.6033559e-07 -1.447356e-06 7.6285309e-07 -212.41752 0 1349000 -212.41752 -212.41752 7.4338434e-10 6.5110114e-10 3.8231413e-09 -2.2440894e-09 -212.41752 0 1349041 -212.41752 -212.41752 -2.6580239e-09 -1.6023279e-09 -4.5881636e-09 -1.7835802e-09 -212.41752 0 Loop time of 20.8823 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 = -212.417403816 -212.417516665 -212.417516665 Force two-norm initial, final = 0.167137 2.35042e-11 Force max component initial, final = 0.110623 1.43678e-11 Final line search alpha, max atom move = 1 1.43678e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 93.13 Neigh | 0.38071 | 0.38071 | 0.38071 | 0.0 | 1.82 Comm | 0.34851 | 0.34851 | 0.34851 | 0.0 | 1.67 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.09 Other | | 0.6879 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1349041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349041 -212.41443 -212.41443 3.6024974 -42.150636 40.093826 12.864302 -212.41443 0 1349100 -212.41447 -212.41447 -0.1300242 0.13743477 -0.47207866 -0.055428719 -212.41447 0 1349200 -212.41447 -212.41447 -0.015977176 -0.0110375 -0.03539975 -0.0014942776 -212.41447 0 1349300 -212.41447 -212.41447 0.0031206551 -0.024169795 0.011859248 0.021672513 -212.41447 0 1349400 -212.41447 -212.41447 -0.07150673 -0.080132791 -0.071559483 -0.062827916 -212.41447 0 1349500 -212.41447 -212.41447 0.0001065604 0.0090191441 -0.0067955155 -0.0019039474 -212.41447 0 1349600 -212.41447 -212.41447 -3.7156922e-06 3.5329914e-06 5.9747651e-07 -1.5277545e-05 -212.41447 0 1349700 -212.41447 -212.41447 2.172665e-08 -1.718237e-06 1.4506657e-06 3.3275125e-07 -212.41447 0 1349800 -212.41447 -212.41447 -1.6178212e-07 -1.4726745e-07 -2.0770044e-07 -1.3037847e-07 -212.41447 0 1349900 -212.41447 -212.41447 -1.6019269e-09 8.452974e-09 -4.0008181e-08 2.6749426e-08 -212.41447 0 1350000 -212.41447 -212.41447 1.1459863e-09 2.7404992e-09 2.0956547e-09 -1.398195e-09 -212.41447 0 1350057 -212.41447 -212.41447 1.2135501e-10 2.4372511e-11 1.6912144e-09 -1.3515219e-09 -212.41447 0 Loop time of 30.8426 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.414432174 -212.414473439 -212.414473439 Force two-norm initial, final = 0.186809 8.09329e-12 Force max component initial, final = 0.132013 5.29594e-12 Final line search alpha, max atom move = 1 5.29594e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.916 | 28.916 | 28.916 | 0.0 | 93.75 Neigh | 0.065771 | 0.065771 | 0.065771 | 0.0 | 0.21 Comm | 0.5416 | 0.5416 | 0.5416 | 0.0 | 1.76 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.01 Other | | 1.317 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350057 -212.39628 -212.39628 5.7767508 -62.817357 41.99891 38.148699 -212.39628 0 1350100 -212.39647 -212.39647 2.5916629 1.0047835 2.4173158 4.3528895 -212.39647 0 1350200 -212.39648 -212.39648 -0.2812996 -0.24810057 0.24441513 -0.84021337 -212.39648 0 1350300 -212.39648 -212.39648 -0.31319621 -0.28847116 -0.11243295 -0.53868451 -212.39648 0 1350400 -212.39648 -212.39648 0.2005913 0.43880042 0.19168981 -0.028716317 -212.39648 0 1350500 -212.39648 -212.39648 -0.0054101294 -0.011967425 -0.001525588 -0.0027373754 -212.39648 0 1350600 -212.39648 -212.39648 -0.00038024924 -0.00040150529 -0.00025779033 -0.0004814521 -212.39648 0 1350700 -212.39648 -212.39648 -4.3920623e-06 6.9045296e-06 -4.5627333e-06 -1.5517983e-05 -212.39648 0 1350796 -212.39648 -212.39648 2.829911e-07 -1.3148048e-06 2.4804753e-06 -3.1669715e-07 -212.39648 0 Loop time of 22.7151 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 = -212.396278756 -212.396483435 -212.396483435 Force two-norm initial, final = 0.266719 8.99588e-09 Force max component initial, final = 0.196744 7.76762e-09 Final line search alpha, max atom move = 1 7.76762e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.085 | 21.085 | 21.085 | 0.0 | 92.83 Neigh | 0.33337 | 0.33337 | 0.33337 | 0.0 | 1.47 Comm | 0.29533 | 0.29533 | 0.29533 | 0.0 | 1.30 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 0.9991 | | | 4.40 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: 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 = 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 : 1350796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350796 -212.36633 -212.36633 10.939752 -76.755242 43.981215 65.593283 -212.36633 0 1350800 -212.36662 -212.36662 -7.0579948 -39.117814 -32.901686 50.845515 -212.36662 0 1350900 -212.3668 -212.3668 0.14576707 1.1894716 -0.36699611 -0.38517429 -212.3668 0 1351000 -212.3668 -212.3668 -0.40643816 -0.72800006 -0.59015263 0.098838219 -212.3668 0 1351100 -212.36681 -212.36681 -0.0053787956 0.037876571 -0.024135455 -0.029877503 -212.36681 0 1351200 -212.36681 -212.36681 -0.030277353 -0.020219538 -0.037817494 -0.032795027 -212.36681 0 1351300 -212.36681 -212.36681 -0.00023472144 -0.00024404344 -0.00032468993 -0.00013543094 -212.36681 0 1351388 -212.36681 -212.36681 -2.4033302e-05 -3.942451e-06 -4.5065214e-05 -2.309224e-05 -212.36681 0 Loop time of 18.5224 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.366328657 -212.366805074 -212.366805074 Force two-norm initial, final = 0.348186 1.59973e-07 Force max component initial, final = 0.240409 1.41131e-07 Final line search alpha, max atom move = 1 1.41131e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.828 | 16.828 | 16.828 | 0.0 | 90.85 Neigh | 0.66745 | 0.66745 | 0.66745 | 0.0 | 3.60 Comm | 0.27481 | 0.27481 | 0.27481 | 0.0 | 1.48 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.12 Other | | 0.7303 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1351388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351388 -212.32886 -212.32886 13.512003 -85.206492 44.976121 80.766381 -212.32886 0 1351400 -212.32942 -212.32942 -3.2237517 -3.2953487 -2.0411266 -4.3347799 -212.32942 0 1351500 -212.32959 -212.32959 -0.71540846 -2.8852849 -1.45654 2.1955995 -212.32959 0 1351600 -212.3296 -212.3296 0.4331257 -0.21035201 -0.061189579 1.5709187 -212.3296 0 1351700 -212.3296 -212.3296 0.018750557 -0.32147885 0.53051097 -0.15278044 -212.3296 0 1351800 -212.3296 -212.3296 0.094774298 -0.044572221 0.29591732 0.032977795 -212.3296 0 1351900 -212.3296 -212.3296 0.0010180552 -0.018678402 0.037449451 -0.015716883 -212.3296 0 1352000 -212.3296 -212.3296 0.00059727641 -0.00012281811 -0.0027385855 0.0046532328 -212.3296 0 1352100 -212.3296 -212.3296 -0.0004869743 -0.0096278872 -0.012573376 0.02074034 -212.3296 0 1352169 -212.3296 -212.3296 6.4037676e-06 -0.00011724038 -6.5949374e-05 0.00020240105 -212.3296 0 Loop time of 24.7575 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.328861603 -212.329600517 -212.329600517 Force two-norm initial, final = 0.398297 1.57859e-06 Force max component initial, final = 0.266901 6.33911e-07 Final line search alpha, max atom move = 1 6.33911e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.409 | 22.409 | 22.409 | 0.0 | 90.51 Neigh | 0.82667 | 0.82667 | 0.82667 | 0.0 | 3.34 Comm | 0.58389 | 0.58389 | 0.58389 | 0.0 | 2.36 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.01 Other | | 0.9363 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1352169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352169 -212.2882 -212.2882 13.866551 -88.486799 41.170016 88.916436 -212.2882 0 1352200 -212.28897 -212.28897 -10.545531 -38.945718 -2.8857454 10.194871 -212.28897 0 1352300 -212.28904 -212.28904 0.063015061 0.03102308 0.046819913 0.11120219 -212.28904 0 1352400 -212.28904 -212.28904 0.17618687 0.18643213 0.085470962 0.25665751 -212.28904 0 1352500 -212.28904 -212.28904 0.0012874924 0.0011917575 0.00074593381 0.0019247857 -212.28904 0 1352600 -212.28904 -212.28904 -1.7944956e-05 -4.8132225e-05 -2.0229101e-05 1.4526457e-05 -212.28904 0 1352700 -212.28904 -212.28904 -1.1343507e-08 -9.2731391e-09 -1.351694e-08 -1.1240442e-08 -212.28904 0 1352776 -212.28904 -212.28904 1.4854416e-08 9.533067e-09 1.6285094e-08 1.8745086e-08 -212.28904 0 Loop time of 18.7772 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 = -212.288199408 -212.289042654 -212.289042654 Force two-norm initial, final = 0.418696 8.54534e-11 Force max component initial, final = 0.278555 5.87157e-11 Final line search alpha, max atom move = 1 5.87157e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.483 | 17.483 | 17.483 | 0.0 | 93.11 Neigh | 0.30559 | 0.30559 | 0.30559 | 0.0 | 1.63 Comm | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.85 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.01 Other | | 0.8269 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1352776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352776 -212.24814 -212.24814 16.804335 -85.789315 38.59953 97.60279 -212.24814 0 1352800 -212.24886 -212.24886 -1.5034708 -2.2383722 -0.68921833 -1.5828218 -212.24886 0 1352900 -212.24897 -212.24897 -0.1664442 0.27182286 -0.80737285 0.036217375 -212.24897 0 1353000 -212.24897 -212.24897 -0.024401684 -0.00675127 -0.054803252 -0.011650531 -212.24897 0 1353100 -212.24897 -212.24897 -0.042527329 -0.071182636 -0.025018095 -0.031381256 -212.24897 0 1353200 -212.24897 -212.24897 -0.0071247252 0.083407086 -0.065831563 -0.038949698 -212.24897 0 1353300 -212.24897 -212.24897 -0.00095753226 0.0010126362 -0.0013289554 -0.0025562776 -212.24897 0 1353400 -212.24897 -212.24897 -9.5053787e-05 1.984491e-05 -1.1715431e-05 -0.00029329084 -212.24897 0 1353500 -212.24897 -212.24897 7.0011271e-07 0.0009083311 -0.00052089978 -0.00038533099 -212.24897 0 1353600 -212.24897 -212.24897 -8.9020738e-10 -6.212958e-08 7.0498692e-08 -1.1039734e-08 -212.24897 0 1353647 -212.24897 -212.24897 -4.4116673e-09 2.509197e-09 -1.1749842e-08 -3.9943563e-09 -212.24897 0 Loop time of 26.8711 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.24813714 -212.248966265 -212.248966265 Force two-norm initial, final = 0.42965 4.69348e-11 Force max component initial, final = 0.305804 3.68114e-11 Final line search alpha, max atom move = 1 3.68114e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.054 | 25.054 | 25.054 | 0.0 | 93.24 Neigh | 0.31458 | 0.31458 | 0.31458 | 0.0 | 1.17 Comm | 0.43043 | 0.43043 | 0.43043 | 0.0 | 1.60 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 1.069 | | | 3.98 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: 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 = 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 : 1353647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353647 -212.2119 -212.2119 17.123707 -72.057272 33.120327 90.308067 -212.2119 0 1353700 -212.21254 -212.21254 1.550564 2.1313714 3.8482159 -1.3278953 -212.21254 0 1353800 -212.21258 -212.21258 -0.19772897 0.066398482 -0.97123578 0.31165039 -212.21258 0 1353900 -212.21259 -212.21259 0.016983157 0.054387843 -0.029151532 0.02571316 -212.21259 0 1354000 -212.21259 -212.21259 0.029517156 0.1101904 -0.19144744 0.16980851 -212.21259 0 1354100 -212.21259 -212.21259 0.0035740894 -0.015190627 0.019484852 0.0064280431 -212.21259 0 1354200 -212.21259 -212.21259 0.00078175845 2.5253839e-05 -0.00058694964 0.0029069712 -212.21259 0 1354300 -212.21259 -212.21259 0.0022331787 0.00055179894 0.0022443167 0.0039034204 -212.21259 0 1354400 -212.21259 -212.21259 6.3905619e-06 1.0863795e-05 1.1075675e-05 -2.7677841e-06 -212.21259 0 1354413 -212.21259 -212.21259 -6.0946537e-07 4.5616196e-05 3.7837188e-05 -8.528178e-05 -212.21259 0 Loop time of 24.1208 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 = -212.211900381 -212.212585354 -212.212585354 Force two-norm initial, final = 0.381237 3.37088e-07 Force max component initial, final = 0.282981 2.67199e-07 Final line search alpha, max atom move = 1 2.67199e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.774 | 21.774 | 21.774 | 0.0 | 90.27 Neigh | 0.6995 | 0.6995 | 0.6995 | 0.0 | 2.90 Comm | 0.44262 | 0.44262 | 0.44262 | 0.0 | 1.84 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.01 Other | | 1.203 | | | 4.99 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: 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 = 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 : 1354413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354413 -212.18185 -212.18185 12.523432 -59.009868 26.209931 70.370233 -212.18185 0 1354500 -212.18231 -212.18231 -0.58886265 -0.18444555 -0.85452549 -0.72761691 -212.18231 0 1354600 -212.18231 -212.18231 -0.0866314 -0.034157171 -0.044219779 -0.18151725 -212.18231 0 1354700 -212.18231 -212.18231 0.014507029 -0.17044278 -0.047284437 0.2612483 -212.18231 0 1354800 -212.18231 -212.18231 0.054620047 0.022403056 0.060059544 0.081397543 -212.18231 0 1354900 -212.18231 -212.18231 0.00024674585 0.00028432917 0.00030606915 0.00014983922 -212.18231 0 1354954 -212.18231 -212.18231 2.493749e-05 6.9945098e-05 -0.0002050106 0.00020987797 -212.18231 0 Loop time of 16.9102 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 = -212.181853523 -212.182313311 -212.182313311 Force two-norm initial, final = 0.303297 9.50158e-07 Force max component initial, final = 0.220531 6.57671e-07 Final line search alpha, max atom move = 1 6.57671e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 90.41 Neigh | 0.73673 | 0.73673 | 0.73673 | 0.0 | 4.36 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 1.29 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.01 Other | | 0.6664 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1354954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354954 -212.15988 -212.15988 8.9165821 -42.207281 16.668849 52.288178 -212.15988 0 1355000 -212.16012 -212.16012 -1.462553 -2.4336332 -2.655257 0.70123105 -212.16012 0 1355100 -212.16013 -212.16013 0.03996749 0.4834473 -0.2445611 -0.11898372 -212.16013 0 1355200 -212.16013 -212.16013 -0.019526373 -0.14914202 0.15177306 -0.061210158 -212.16013 0 1355300 -212.16013 -212.16013 -0.027440735 -0.083660471 0.00078267459 0.00055559171 -212.16013 0 1355400 -212.16013 -212.16013 0.014824256 0.010313637 0.016673918 0.017485215 -212.16013 0 1355500 -212.16013 -212.16013 4.8229397e-05 7.3366201e-05 4.4040801e-05 2.7281188e-05 -212.16013 0 1355600 -212.16013 -212.16013 3.5153183e-07 1.7992356e-07 1.0316109e-05 -9.4414374e-06 -212.16013 0 1355700 -212.16013 -212.16013 -4.4585616e-09 8.20476e-09 -2.3453645e-08 1.8732005e-09 -212.16013 0 1355783 -212.16013 -212.16013 9.9221566e-10 1.4904907e-09 1.5309599e-09 -4.4803633e-11 -212.16013 0 Loop time of 25.4921 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 = -212.159882734 -212.160127286 -212.160127286 Force two-norm initial, final = 0.219994 1.11425e-11 Force max component initial, final = 0.16388 4.79823e-12 Final line search alpha, max atom move = 1 4.79823e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.659 | 23.659 | 23.659 | 0.0 | 92.81 Neigh | 0.43504 | 0.43504 | 0.43504 | 0.0 | 1.71 Comm | 0.42166 | 0.42166 | 0.42166 | 0.0 | 1.65 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.01 Other | | 0.9744 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1355783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355783 -212.14718 -212.14718 6.7200412 -22.069224 9.9273816 32.301965 -212.14718 0 1355800 -212.14726 -212.14726 4.1857604 7.6694928 5.406366 -0.51857776 -212.14726 0 1355900 -212.14727 -212.14727 0.3450607 -0.28564974 0.72666688 0.59416498 -212.14727 0 1356000 -212.14727 -212.14727 0.066796181 0.14255439 0.014465862 0.043368291 -212.14727 0 1356100 -212.14727 -212.14727 0.020605058 0.15490629 -0.018490527 -0.074600591 -212.14727 0 1356200 -212.14727 -212.14727 -0.013986294 -0.029127627 -0.0031846072 -0.0096466473 -212.14727 0 1356300 -212.14727 -212.14727 -0.0011115516 -0.0064900022 0.0028474434 0.00030790398 -212.14727 0 1356400 -212.14727 -212.14727 -2.2881028e-05 -0.00025287111 0.0001531263 3.1101726e-05 -212.14727 0 1356500 -212.14727 -212.14727 -3.1625463e-05 2.5494816e-05 -9.1466072e-05 -2.8905132e-05 -212.14727 0 1356551 -212.14727 -212.14727 -4.6393424e-09 -1.2959928e-07 1.3622189e-07 -2.0540639e-08 -212.14727 0 Loop time of 23.4267 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.147182258 -212.147270565 -212.147270565 Force two-norm initial, final = 0.128326 1.64957e-09 Force max component initial, final = 0.101247 4.26975e-10 Final line search alpha, max atom move = 0.5 2.13487e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.444 | 21.444 | 21.444 | 0.0 | 91.54 Neigh | 0.34419 | 0.34419 | 0.34419 | 0.0 | 1.47 Comm | 0.49611 | 0.49611 | 0.49611 | 0.0 | 2.12 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.09 Other | | 1.12 | | | 4.78 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: 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 = 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 : 1356551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356551 -212.14436 -212.14436 2.3465158 -3.237355 2.2001473 8.0767552 -212.14436 0 1356600 -212.14437 -212.14437 -0.087003424 0.3378905 0.47887568 -1.0777765 -212.14437 0 1356700 -212.14437 -212.14437 0.10088157 -0.011202476 0.11469168 0.19915552 -212.14437 0 1356800 -212.14437 -212.14437 0.013900803 0.028340313 0.046587087 -0.033224991 -212.14437 0 1356900 -212.14437 -212.14437 0.040912943 -0.030369207 0.087617805 0.065490233 -212.14437 0 1357000 -212.14437 -212.14437 -0.00047251927 -0.00060412079 0.00080880174 -0.0016222388 -212.14437 0 1357100 -212.14437 -212.14437 6.691349e-05 -2.186201e-05 0.00018103913 4.1563351e-05 -212.14437 0 1357124 -212.14437 -212.14437 -1.5270592e-06 -6.1540975e-06 -3.2305148e-06 4.8034348e-06 -212.14437 0 Loop time of 17.4169 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.14436455 -212.144373733 -212.144373733 Force two-norm initial, final = 0.0289677 1.14288e-07 Force max component initial, final = 0.0253169 2.29596e-08 Final line search alpha, max atom move = 1 2.29596e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.098 | 16.098 | 16.098 | 0.0 | 92.43 Neigh | 0.0057046 | 0.0057046 | 0.0057046 | 0.0 | 0.03 Comm | 0.37355 | 0.37355 | 0.37355 | 0.0 | 2.14 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.01 Other | | 0.9385 | | | 5.39 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357124 -212.15156 -212.15156 -4.7819475 9.1481401 -5.8823994 -17.611583 -212.15156 0 1357200 -212.15159 -212.15159 0.72035853 1.3162604 -0.28734706 1.1321622 -212.15159 0 1357300 -212.15159 -212.15159 0.32872373 0.07881634 0.68934459 0.21801025 -212.15159 0 1357400 -212.15159 -212.15159 0.00087579489 0.0007551853 -0.005857503 0.0077297024 -212.15159 0 1357500 -212.15159 -212.15159 6.9893381e-05 0.00044148195 0.00075488628 -0.00098668809 -212.15159 0 1357600 -212.15159 -212.15159 4.1789837e-05 5.0943845e-05 3.267422e-05 4.1751445e-05 -212.15159 0 1357700 -212.15159 -212.15159 3.3312708e-08 -4.8651403e-08 8.6954246e-08 6.1635282e-08 -212.15159 0 1357800 -212.15159 -212.15159 -6.6593195e-10 -5.7899788e-10 -6.943621e-10 -7.2443586e-10 -212.15159 0 1357843 -212.15159 -212.15159 -3.2241012e-10 -6.5769917e-10 7.5697755e-11 -3.8522894e-10 -212.15159 0 Loop time of 21.8404 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.151558098 -212.151587102 -212.151587102 Force two-norm initial, final = 0.0660336 3.67836e-12 Force max component initial, final = 0.055205 2.06148e-12 Final line search alpha, max atom move = 1 2.06148e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 94.54 Neigh | 0.020062 | 0.020062 | 0.020062 | 0.0 | 0.09 Comm | 0.22261 | 0.22261 | 0.22261 | 0.0 | 1.02 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.01 Other | | 0.949 | | | 4.35 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: 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 = 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 : 1357843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357843 -212.16841 -212.16841 -7.4300626 29.355613 -12.897807 -38.747993 -212.16841 0 1357900 -212.16855 -212.16855 -2.3395386 -3.6446513 -2.6063019 -0.76766255 -212.16855 0 1358000 -212.16855 -212.16855 -0.017969918 0.027445143 0.015361555 -0.096716452 -212.16855 0 1358100 -212.16855 -212.16855 -0.047472591 -0.13165661 -0.052394505 0.041633342 -212.16855 0 1358200 -212.16855 -212.16855 -0.0068913135 0.0087566526 -0.052814238 0.023383644 -212.16855 0 1358300 -212.16855 -212.16855 0.00060211629 0.0037791662 -0.0015657258 -0.0004070915 -212.16855 0 1358400 -212.16855 -212.16855 -9.8337045e-05 -0.00083606177 0.00096900454 -0.00042795391 -212.16855 0 1358431 -212.16855 -212.16855 5.9564576e-05 -5.981082e-05 7.7746599e-05 0.00016075795 -212.16855 0 Loop time of 18.0401 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.16841077 -212.168551512 -212.168551512 Force two-norm initial, final = 0.159944 5.92348e-07 Force max component initial, final = 0.121455 5.03917e-07 Final line search alpha, max atom move = 1 5.03917e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.538 | 16.538 | 16.538 | 0.0 | 91.67 Neigh | 0.43799 | 0.43799 | 0.43799 | 0.0 | 2.43 Comm | 0.32447 | 0.32447 | 0.32447 | 0.0 | 1.80 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.01 Other | | 0.738 | | | 4.09 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: 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 = 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 : 1358431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358431 -212.19409 -212.19409 -10.46363 47.414855 -20.587355 -58.218391 -212.19409 0 1358500 -212.1944 -212.1944 -0.095134377 0.24720131 -0.89910716 0.36650272 -212.1944 0 1358600 -212.1944 -212.1944 -0.13074161 -0.037492413 -0.022564468 -0.33216796 -212.1944 0 1358700 -212.1944 -212.1944 0.067993897 -0.26421314 0.19409381 0.27410102 -212.1944 0 1358800 -212.1944 -212.1944 -0.14852618 -0.19431991 -0.10247541 -0.14878322 -212.1944 0 1358900 -212.1944 -212.1944 -0.0070781469 -0.0045676629 -0.010170814 -0.006495964 -212.1944 0 1359000 -212.1944 -212.1944 -3.0970409e-05 5.4223012e-05 0.00011574041 -0.00026287465 -212.1944 0 1359100 -212.1944 -212.1944 1.4247292e-06 2.2288021e-06 6.1219934e-05 -5.9174549e-05 -212.1944 0 1359200 -212.1944 -212.1944 1.3123369e-06 1.1981294e-05 -1.0260663e-05 2.2163805e-06 -212.1944 0 1359300 -212.1944 -212.1944 2.1099004e-08 2.5167479e-08 6.0777783e-09 3.2051755e-08 -212.1944 0 1359310 -212.1944 -212.1944 7.2346682e-09 -2.9460046e-10 2.0712031e-09 1.9927402e-08 -212.1944 0 Loop time of 27.0766 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 = -212.194085076 -212.194404494 -212.194404494 Force two-norm initial, final = 0.247367 7.20037e-11 Force max component initial, final = 0.182474 6.2463e-11 Final line search alpha, max atom move = 1 6.2463e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.04 | 25.04 | 25.04 | 0.0 | 92.48 Neigh | 0.51223 | 0.51223 | 0.51223 | 0.0 | 1.89 Comm | 0.45151 | 0.45151 | 0.45151 | 0.0 | 1.67 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 0.01 Other | | 1.071 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1359310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359310 -212.2271 -212.2271 -14.725876 61.855435 -27.273946 -78.759119 -212.2271 0 1359400 -212.22761 -212.22761 -2.3353641 -5.9445286 -1.7072873 0.64572373 -212.22761 0 1359500 -212.22763 -212.22763 1.4486722 -0.5417191 0.9086736 3.9790621 -212.22763 0 1359600 -212.22764 -212.22764 0.094316587 0.23163603 0.15058559 -0.099271855 -212.22764 0 1359700 -212.22764 -212.22764 -0.019300227 -0.03285741 -0.11104255 0.085999276 -212.22764 0 1359800 -212.22764 -212.22764 -0.0043959429 -0.03488128 0.0055873032 0.016106148 -212.22764 0 1359900 -212.22764 -212.22764 -0.0063842788 0.00056349121 -0.016198036 -0.0035182916 -212.22764 0 1360000 -212.22764 -212.22764 -0.00013258244 -0.00098133507 0.0011364305 -0.00055284277 -212.22764 0 1360100 -212.22764 -212.22764 -2.0618695e-09 -3.3440254e-08 -1.4107166e-08 4.1361811e-08 -212.22764 0 1360200 -212.22764 -212.22764 -2.389598e-09 -3.4860576e-09 -3.228269e-09 -4.5446736e-10 -212.22764 0 1360300 -212.22764 -212.22764 6.0107542e-09 6.1016716e-09 1.6319944e-08 -4.3893529e-09 -212.22764 0 1360400 -212.22764 -212.22764 2.5231317e-09 4.7049767e-09 5.3502889e-09 -2.4858706e-09 -212.22764 0 1360482 -212.22764 -212.22764 3.9050329e-10 5.1327213e-10 4.446258e-10 2.1361194e-10 -212.22764 0 Loop time of 36.7645 on 1 procs for 1172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.227097392 -212.227637608 -212.227637608 Force two-norm initial, final = 0.329398 2.58721e-12 Force max component initial, final = 0.246834 1.60808e-12 Final line search alpha, max atom move = 1 1.60808e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.626 | 33.626 | 33.626 | 0.0 | 91.46 Neigh | 0.95796 | 0.95796 | 0.95796 | 0.0 | 2.61 Comm | 0.53053 | 0.53053 | 0.53053 | 0.0 | 1.44 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0025537 | 0.0025537 | 0.0025537 | 0.0 | 0.01 Other | | 1.647 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 144 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 : 1360482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360482 -212.26528 -212.26528 -17.934723 72.127374 -34.731503 -91.200039 -212.26528 0 1360500 -212.2659 -212.2659 2.7361926 3.0705428 2.7037134 2.4343214 -212.2659 0 1360600 -212.26602 -212.26602 -0.19685805 -0.63029291 0.83827768 -0.79855891 -212.26602 0 1360700 -212.26602 -212.26602 -0.33848055 -0.65188199 -0.0047082376 -0.35885143 -212.26602 0 1360800 -212.26603 -212.26603 0.042547092 -0.20058904 0.067409245 0.26082107 -212.26603 0 1360900 -212.26603 -212.26603 0.11836299 0.096997405 0.1029576 0.15513395 -212.26603 0 1361000 -212.26603 -212.26603 -0.0066527388 -0.023122398 -0.0069704625 0.010134644 -212.26603 0 1361100 -212.26603 -212.26603 0.0067730008 0.012045767 0.0041400057 0.0041332298 -212.26603 0 1361200 -212.26603 -212.26603 -0.00011757229 -0.00015041596 -0.00014237748 -5.9923426e-05 -212.26603 0 1361300 -212.26603 -212.26603 5.8861551e-07 3.1658103e-07 -7.5903271e-07 2.2082982e-06 -212.26603 0 1361400 -212.26603 -212.26603 -1.1910023e-08 -4.3521825e-08 7.7453844e-10 7.0172173e-09 -212.26603 0 1361438 -212.26603 -212.26603 -1.1732349e-08 -4.1783106e-08 -1.2187161e-08 1.877322e-08 -212.26603 0 Loop time of 29.8704 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.265284352 -212.266027022 -212.266027022 Force two-norm initial, final = 0.38498 1.49986e-10 Force max component initial, final = 0.285795 1.30882e-10 Final line search alpha, max atom move = 1 1.30882e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.455 | 27.455 | 27.455 | 0.0 | 91.91 Neigh | 0.7816 | 0.7816 | 0.7816 | 0.0 | 2.62 Comm | 0.39899 | 0.39899 | 0.39899 | 0.0 | 1.34 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.01 Other | | 1.232 | | | 4.13 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: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1361438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361438 -212.30596 -212.30596 -16.882842 81.428895 -38.435997 -93.641422 -212.30596 0 1361500 -212.30676 -212.30676 1.3369206 -0.46145226 6.4145512 -1.9423372 -212.30676 0 1361600 -212.30679 -212.30679 -0.022069384 -0.15879552 -0.095779248 0.18836662 -212.30679 0 1361700 -212.30679 -212.30679 0.0068689423 0.030552986 0.014903986 -0.024850145 -212.30679 0 1361800 -212.30679 -212.30679 -0.093898908 -0.016274176 -0.082624492 -0.18279805 -212.30679 0 1361900 -212.30679 -212.30679 0.0098318714 -0.0032980926 0.0074664146 0.025327292 -212.30679 0 1362000 -212.30679 -212.30679 0.0047944295 0.0018056293 0.0048650532 0.0077126059 -212.30679 0 1362100 -212.30679 -212.30679 0.00016048943 2.8610841e-05 0.00022983661 0.00022302085 -212.30679 0 1362200 -212.30679 -212.30679 -5.4958669e-08 -1.5857264e-06 -1.6885895e-06 3.1094399e-06 -212.30679 0 1362227 -212.30679 -212.30679 3.7758244e-08 7.5140716e-08 6.5571919e-09 3.1576824e-08 -212.30679 0 Loop time of 24.4169 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 = -212.305962337 -212.306787756 -212.306787756 Force two-norm initial, final = 0.411934 2.5676e-10 Force max component initial, final = 0.293408 2.35333e-10 Final line search alpha, max atom move = 1 2.35333e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.446 | 22.446 | 22.446 | 0.0 | 91.93 Neigh | 0.52236 | 0.52236 | 0.52236 | 0.0 | 2.14 Comm | 0.38334 | 0.38334 | 0.38334 | 0.0 | 1.57 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.09 Other | | 1.043 | | | 4.27 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: 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 = 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 : 1362227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362227 -212.34566 -212.34566 -16.716899 82.347248 -42.109219 -90.388727 -212.34566 0 1362300 -212.34645 -212.34645 -0.90600271 -2.3771383 0.46394444 -0.80481429 -212.34645 0 1362400 -212.34646 -212.34646 -0.11604947 -0.50759176 0.20383741 -0.044394049 -212.34646 0 1362500 -212.34646 -212.34646 0.047324249 -0.20861459 0.048376826 0.30221052 -212.34646 0 1362600 -212.34646 -212.34646 0.071151084 0.071363803 0.32166283 -0.17957338 -212.34646 0 1362700 -212.34646 -212.34646 0.061658735 0.083621762 0.12582253 -0.024468089 -212.34646 0 1362800 -212.34646 -212.34646 -0.0060279102 -0.058986604 0.0031129091 0.037789965 -212.34646 0 1362900 -212.34646 -212.34646 -0.0058580762 0.0093326655 -0.0045460499 -0.022360844 -212.34646 0 1363000 -212.34646 -212.34646 0.00025055195 0.00011155799 0.00036604048 0.00027405738 -212.34646 0 1363100 -212.34646 -212.34646 1.184924e-06 5.419268e-05 -5.1304018e-05 6.6611028e-07 -212.34646 0 1363200 -212.34646 -212.34646 -1.010728e-07 -1.2259741e-07 -1.5935779e-07 -2.12632e-08 -212.34646 0 1363281 -212.34646 -212.34646 4.6049888e-10 -1.738899e-09 -1.2871673e-09 4.407563e-09 -212.34646 0 Loop time of 32.5695 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.345657613 -212.34646364 -212.34646364 Force two-norm initial, final = 0.409795 3.21331e-11 Force max component initial, final = 0.283182 1.38106e-11 Final line search alpha, max atom move = 1 1.38106e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.092 | 30.092 | 30.092 | 0.0 | 92.39 Neigh | 0.6187 | 0.6187 | 0.6187 | 0.0 | 1.90 Comm | 0.54269 | 0.54269 | 0.54269 | 0.0 | 1.67 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.038926 | 0.038926 | 0.038926 | 0.0 | 0.12 Other | | 1.276 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363281 -212.38043 -212.38043 -13.334552 79.784829 -43.44058 -76.347905 -212.38043 0 1363300 -212.38096 -212.38096 -1.2615642 -6.8676884 3.7987898 -0.71579394 -212.38096 0 1363400 -212.38104 -212.38104 -0.50193377 -1.0314072 -0.066387412 -0.40800669 -212.38104 0 1363500 -212.38104 -212.38104 0.27073103 1.519022 -0.27931036 -0.42751851 -212.38104 0 1363600 -212.38104 -212.38104 -0.13836513 -0.11972691 -0.20418076 -0.091187712 -212.38104 0 1363700 -212.38105 -212.38105 0.10173082 0.31297692 -0.16899165 0.16120719 -212.38105 0 1363800 -212.38105 -212.38105 -0.002871108 -0.0032497918 -0.0036848478 -0.0016786842 -212.38105 0 1363900 -212.38105 -212.38105 -0.00015343071 -0.00046989533 0.00026561257 -0.00025600935 -212.38105 0 1363905 -212.38105 -212.38105 -0.00098361961 -0.0010461299 -0.00050717289 -0.0013975561 -212.38105 0 Loop time of 19.5434 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.380426347 -212.381045865 -212.381045865 Force two-norm initial, final = 0.375601 5.70387e-06 Force max component initial, final = 0.249928 4.37846e-06 Final line search alpha, max atom move = 1 4.37846e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.757 | 17.757 | 17.757 | 0.0 | 90.86 Neigh | 0.72413 | 0.72413 | 0.72413 | 0.0 | 3.71 Comm | 0.2529 | 0.2529 | 0.2529 | 0.0 | 1.29 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.11 Other | | 0.7878 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1363905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363905 -212.40594 -212.40594 -10.517664 70.949835 -43.994729 -58.508098 -212.40594 0 1364000 -212.40631 -212.40631 -0.26051847 0.11057789 -0.44267501 -0.44945829 -212.40631 0 1364100 -212.40631 -212.40631 0.086249567 -0.36418078 0.23959188 0.3833376 -212.40631 0 1364200 -212.40631 -212.40631 0.00034968645 -0.003291849 -0.0017986475 0.0061395558 -212.40631 0 1364300 -212.40631 -212.40631 0.00029088599 0.0011618506 0.0047343386 -0.0050235312 -212.40631 0 1364400 -212.40631 -212.40631 8.7915752e-06 3.2993767e-05 -2.1147189e-05 1.4528147e-05 -212.40631 0 1364478 -212.40631 -212.40631 8.280112e-08 5.0525725e-07 -3.721483e-07 1.1529441e-07 -212.40631 0 Loop time of 17.8166 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 = -212.405943988 -212.406310312 -212.406310312 Force two-norm initial, final = 0.321793 2.80363e-09 Force max component initial, final = 0.222231 1.58196e-09 Final line search alpha, max atom move = 1 1.58196e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.648 | 16.648 | 16.648 | 0.0 | 93.44 Neigh | 0.23646 | 0.23646 | 0.23646 | 0.0 | 1.33 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 1.05 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.01 Other | | 0.7437 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1364478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364478 -212.41837 -212.41837 -5.3847668 57.365377 -41.918723 -31.600954 -212.41837 0 1364500 -212.41848 -212.41848 -4.0915631 -0.91741553 -9.9729206 -1.3843533 -212.41848 0 1364600 -212.41849 -212.41849 0.079999407 0.69331948 -0.55721293 0.10389167 -212.41849 0 1364700 -212.41849 -212.41849 0.036595881 0.52980044 0.10434925 -0.52436204 -212.41849 0 1364800 -212.41849 -212.41849 0.031866721 0.31197564 -0.12700743 -0.089368049 -212.41849 0 1364900 -212.41849 -212.41849 0.013317115 0.065848907 0.013073991 -0.038971555 -212.41849 0 1365000 -212.41849 -212.41849 -0.018670919 -0.067198423 0.034008748 -0.022823082 -212.41849 0 1365084 -212.41849 -212.41849 0.0016168983 0.0074899962 -0.002745344 0.00010604265 -212.41849 0 Loop time of 18.6237 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 = -212.41836781 -212.418492255 -212.418492255 Force two-norm initial, final = 0.244408 3.19473e-05 Force max component initial, final = 0.179669 2.34517e-05 Final line search alpha, max atom move = 1 2.34517e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.161 | 17.161 | 17.161 | 0.0 | 92.14 Neigh | 0.18242 | 0.18242 | 0.18242 | 0.0 | 0.98 Comm | 0.35018 | 0.35018 | 0.35018 | 0.0 | 1.88 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.01 Other | | 0.9287 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1365084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365084 -212.41483 -212.41483 3.6034866 38.751273 -37.917993 9.9771796 -212.41483 0 1365100 -212.41486 -212.41486 -0.27120078 -0.32818026 -0.74161454 0.25619246 -212.41486 0 1365200 -212.41487 -212.41487 -0.12611091 -0.6446346 0.14423012 0.12207176 -212.41487 0 1365300 -212.41487 -212.41487 -0.010375034 -0.52829136 0.51112422 -0.013957956 -212.41487 0 1365400 -212.41487 -212.41487 -0.01521472 -0.10639256 0.1313187 -0.070570301 -212.41487 0 1365500 -212.41487 -212.41487 -0.0066252881 -0.00036422173 -0.0030873509 -0.016424292 -212.41487 0 1365600 -212.41487 -212.41487 0.011699573 0.021954262 0.01438996 -0.0012455033 -212.41487 0 1365700 -212.41487 -212.41487 0.00033731464 0.00042843815 0.00051745639 6.6049381e-05 -212.41487 0 1365800 -212.41487 -212.41487 5.6581999e-06 -3.5281895e-05 4.4606897e-05 7.6495986e-06 -212.41487 0 1365900 -212.41487 -212.41487 -1.290926e-09 1.4071355e-09 -4.8896579e-09 -3.9025552e-10 -212.41487 0 1365979 -212.41487 -212.41487 -3.7566184e-10 5.0220947e-10 1.9167345e-09 -3.5459295e-09 -212.41487 0 Loop time of 27.1052 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.414830093 -212.414868549 -212.414868549 Force two-norm initial, final = 0.172905 1.74933e-11 Force max component initial, final = 0.121365 1.11054e-11 Final line search alpha, max atom move = 1 1.11054e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.54 | 25.54 | 25.54 | 0.0 | 94.23 Neigh | 0.054625 | 0.054625 | 0.054625 | 0.0 | 0.20 Comm | 0.44661 | 0.44661 | 0.44661 | 0.0 | 1.65 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.022334 | 0.022334 | 0.022334 | 0.0 | 0.08 Other | | 1.041 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365979 -212.39398 -212.39398 9.7388786 11.444353 -33.268243 51.040526 -212.39398 0 1366000 -212.39417 -212.39417 9.3178103 2.2391033 10.95444 14.759887 -212.39417 0 1366100 -212.39419 -212.39419 -1.5684637 -2.0434208 -1.2298224 -1.4321478 -212.39419 0 1366200 -212.39421 -212.39421 -0.029704048 0.21912366 -0.40049433 0.092258528 -212.39421 0 1366300 -212.39421 -212.39421 -0.17856694 -0.21379452 -0.17236797 -0.14953832 -212.39421 0 1366400 -212.39421 -212.39421 0.044325095 -0.064739613 0.028922697 0.1687922 -212.39421 0 1366500 -212.39421 -212.39421 -0.036139216 -0.016297931 -0.061162324 -0.030957393 -212.39421 0 1366600 -212.39421 -212.39421 0.0022434203 0.0085386325 -0.00033686163 -0.0014715099 -212.39421 0 1366700 -212.39421 -212.39421 -0.0021114204 -0.0058686587 -0.00038868557 -7.691694e-05 -212.39421 0 1366800 -212.39421 -212.39421 0.0043443951 0.0032474459 0.0020725099 0.0077132295 -212.39421 0 1366900 -212.39421 -212.39421 -4.299209e-05 -0.00011353623 -9.6792326e-05 8.1352284e-05 -212.39421 0 1367000 -212.39421 -212.39421 -0.00010158288 -0.00011401011 -9.9046415e-05 -9.1692111e-05 -212.39421 0 1367100 -212.39421 -212.39421 9.6141301e-08 8.3051264e-07 6.6427053e-07 -1.2063593e-06 -212.39421 0 1367137 -212.39421 -212.39421 -2.2750875e-08 -4.4618495e-08 -4.02379e-08 1.6603771e-08 -212.39421 0 Loop time of 35.6199 on 1 procs for 1158 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39398212 -212.39420788 -212.39420788 Force two-norm initial, final = 0.197019 2.02121e-10 Force max component initial, final = 0.159856 1.39746e-10 Final line search alpha, max atom move = 1 1.39746e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.246 | 33.246 | 33.246 | 0.0 | 93.34 Neigh | 0.34724 | 0.34724 | 0.34724 | 0.0 | 0.97 Comm | 0.54467 | 0.54467 | 0.54467 | 0.0 | 1.53 Output | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.06 Modify | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 0.01 Other | | 1.458 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1367137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367137 -212.35662 -212.35662 17.190517 -10.299601 -26.632824 88.503976 -212.35662 0 1367200 -212.35728 -212.35728 1.1446476 -1.0842545 7.2350842 -2.716887 -212.35728 0 1367300 -212.3573 -212.3573 -0.18203281 0.93053155 -0.92425303 -0.55237695 -212.3573 0 1367400 -212.3573 -212.3573 0.12409876 0.19224494 -0.056151746 0.23620308 -212.3573 0 1367500 -212.3573 -212.3573 0.075277489 -0.0034392938 0.1281 0.10117176 -212.3573 0 1367600 -212.3573 -212.3573 -0.0046771084 -0.0030177481 0.010040261 -0.021053838 -212.3573 0 1367700 -212.3573 -212.3573 -0.00019369913 0.00083021604 -0.00075502663 -0.00065628679 -212.3573 0 1367800 -212.3573 -212.3573 -3.5222797e-05 -0.00012963889 9.5016633e-05 -7.1046137e-05 -212.3573 0 1367841 -212.3573 -212.3573 2.1052718e-07 9.5390992e-07 -4.339171e-06 4.0168427e-06 -212.3573 0 Loop time of 21.7668 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.356619669 -212.357304583 -212.357304583 Force two-norm initial, final = 0.297321 1.88337e-08 Force max component initial, final = 0.277207 1.35933e-08 Final line search alpha, max atom move = 1 1.35933e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.155 | 20.155 | 20.155 | 0.0 | 92.59 Neigh | 0.4026 | 0.4026 | 0.4026 | 0.0 | 1.85 Comm | 0.29516 | 0.29516 | 0.29516 | 0.0 | 1.36 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.01 Other | | 0.9126 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367841 -212.30523 -212.30523 24.223148 -31.555701 -19.131594 123.35674 -212.30523 0 1367900 -212.30646 -212.30646 -7.4101014 -6.3329276 2.410627 -18.308004 -212.30646 0 1368000 -212.30651 -212.30651 -1.3874139 -1.7529632 -0.79697382 -1.6123046 -212.30651 0 1368100 -212.30651 -212.30651 0.41384743 -0.10929766 0.64206142 0.70877852 -212.30651 0 1368200 -212.30651 -212.30651 -0.12133269 -0.30174957 0.31057149 -0.37281999 -212.30651 0 1368300 -212.30651 -212.30651 0.25656604 0.2648809 0.21863211 0.2861851 -212.30651 0 1368400 -212.30651 -212.30651 0.18681898 0.11797361 0.15549543 0.2869879 -212.30651 0 1368500 -212.30651 -212.30651 -0.0060741931 -0.040952806 0.03681386 -0.014083633 -212.30651 0 1368600 -212.30651 -212.30651 -0.0018099848 0.003056277 -0.0018169697 -0.0066692619 -212.30651 0 1368700 -212.30651 -212.30651 -0.0012832907 -0.001106144 -0.0013761797 -0.0013675485 -212.30651 0 1368800 -212.30651 -212.30651 -6.7793982e-06 2.2600677e-06 -3.061602e-06 -1.953666e-05 -212.30651 0 1368900 -212.30651 -212.30651 -5.6902466e-09 -3.698117e-07 5.73411e-08 2.9539986e-07 -212.30651 0 1369000 -212.30651 -212.30651 -2.1441789e-09 -2.8288689e-09 1.3756842e-08 -1.736051e-08 -212.30651 0 1369068 -212.30651 -212.30651 4.6136173e-10 1.0920504e-09 2.1089062e-10 8.1144145e-11 -212.30651 0 Loop time of 37.8203 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.305225211 -212.306511936 -212.306511936 Force two-norm initial, final = 0.411696 3.91472e-12 Force max component initial, final = 0.386412 3.42193e-12 Final line search alpha, max atom move = 1 3.42193e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.161 | 35.161 | 35.161 | 0.0 | 92.97 Neigh | 0.60096 | 0.60096 | 0.60096 | 0.0 | 1.59 Comm | 0.54385 | 0.54385 | 0.54385 | 0.0 | 1.44 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0027707 | 0.0027707 | 0.0027707 | 0.0 | 0.01 Other | | 1.511 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369068 -212.24371 -212.24371 28.919639 -50.697481 -13.351033 150.80743 -212.24371 0 1369100 -212.24542 -212.24542 -3.8487098 0.95589113 -7.0135744 -5.4884461 -212.24542 0 1369200 -212.24556 -212.24556 -0.67084562 -1.208713 3.0789167 -3.8827405 -212.24556 0 1369300 -212.24556 -212.24556 0.075955039 0.6466475 -1.0111215 0.59233915 -212.24556 0 1369400 -212.24556 -212.24556 -0.97307419 -0.98559288 -1.1849624 -0.74866733 -212.24556 0 1369500 -212.24556 -212.24556 0.13763309 0.17626801 0.0087695734 0.22786168 -212.24556 0 1369600 -212.24556 -212.24556 0.03953113 0.048640623 0.042213778 0.02773899 -212.24556 0 1369700 -212.24556 -212.24556 0.001176189 -0.00020742755 0.0041868623 -0.0004508677 -212.24556 0 1369800 -212.24556 -212.24556 -6.4842532e-05 0.0004102048 -0.00041846596 -0.00018626644 -212.24556 0 1369900 -212.24556 -212.24556 -4.8658648e-06 -2.2608172e-05 5.1103187e-05 -4.3092609e-05 -212.24556 0 1370000 -212.24556 -212.24556 -8.9867145e-08 7.2270538e-07 4.779328e-07 -1.4702396e-06 -212.24556 0 1370096 -212.24556 -212.24556 -2.8686215e-08 -3.1581642e-08 -1.8281755e-08 -3.6195247e-08 -212.24556 0 Loop time of 31.8438 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 = -212.243709774 -212.245564516 -212.245564516 Force two-norm initial, final = 0.510093 1.86855e-10 Force max component initial, final = 0.472476 1.13375e-10 Final line search alpha, max atom move = 1 1.13375e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.711 | 29.711 | 29.711 | 0.0 | 93.30 Neigh | 0.49872 | 0.49872 | 0.49872 | 0.0 | 1.57 Comm | 0.47211 | 0.47211 | 0.47211 | 0.0 | 1.48 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.02284 | 0.02284 | 0.02284 | 0.0 | 0.07 Other | | 1.139 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1370096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370096 -212.17637 -212.17637 31.094401 -63.254758 -9.0284351 165.5664 -212.17637 0 1370100 -212.17771 -212.17771 39.128142 117.67053 -35.750789 35.46468 -212.17771 0 1370200 -212.17859 -212.17859 -0.15921499 -0.026831013 0.020337652 -0.4711516 -212.17859 0 1370300 -212.1786 -212.1786 -0.53865921 -0.7678757 -0.48279631 -0.36530562 -212.1786 0 1370400 -212.1786 -212.1786 0.13095773 0.2389317 0.33402004 -0.18007855 -212.1786 0 1370500 -212.1786 -212.1786 -0.026678216 -0.045168304 -0.0027435582 -0.032122785 -212.1786 0 1370600 -212.1786 -212.1786 -0.0025316734 0.0023133932 -0.0035687047 -0.0063397086 -212.1786 0 1370700 -212.1786 -212.1786 -1.4536294e-05 6.2790455e-06 6.4287114e-05 -0.00011417504 -212.1786 0 1370800 -212.1786 -212.1786 2.3949125e-06 8.55382e-06 4.7151947e-07 -1.8406021e-06 -212.1786 0 1370900 -212.1786 -212.1786 -3.2703679e-09 1.1325239e-07 -9.4874083e-08 -2.8189413e-08 -212.1786 0 1370969 -212.1786 -212.1786 1.4468426e-09 8.3334317e-10 2.1686116e-09 1.3385731e-09 -212.1786 0 Loop time of 27.0164 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 = -212.176372284 -212.178601661 -212.178601661 Force two-norm initial, final = 0.566918 1.13259e-11 Force max component initial, final = 0.518815 6.79661e-12 Final line search alpha, max atom move = 1 6.79661e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.861 | 24.861 | 24.861 | 0.0 | 92.02 Neigh | 0.79439 | 0.79439 | 0.79439 | 0.0 | 2.94 Comm | 0.47951 | 0.47951 | 0.47951 | 0.0 | 1.77 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.01 Other | | 0.8791 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1370969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370969 -212.1074 -212.1074 28.351937 -76.710096 -5.8942962 167.6602 -212.1074 0 1371000 -212.10954 -212.10954 -0.72472611 4.9812297 -2.8083514 -4.3470566 -212.10954 0 1371100 -212.10969 -212.10969 1.4556034 -1.003529 -2.3721554 7.7424946 -212.10969 0 1371200 -212.10971 -212.10971 0.13708313 0.0020578026 0.42383927 -0.01464769 -212.10971 0 1371300 -212.10971 -212.10971 0.037824632 -0.072484255 -0.013418873 0.19937702 -212.10971 0 1371400 -212.10971 -212.10971 0.023210101 0.081536101 0.082393688 -0.094299486 -212.10971 0 1371500 -212.10971 -212.10971 -0.0075652912 -0.0075572451 -0.0061103072 -0.0090283213 -212.10971 0 1371527 -212.10971 -212.10971 -0.00063956269 -0.0018740041 7.6137264e-05 -0.00012082124 -212.10971 0 Loop time of 17.6804 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.107399811 -212.109706701 -212.109706701 Force two-norm initial, final = 0.589189 6.24293e-06 Force max component initial, final = 0.525489 5.87659e-06 Final line search alpha, max atom move = 1 5.87659e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 90.71 Neigh | 0.70433 | 0.70433 | 0.70433 | 0.0 | 3.98 Comm | 0.2666 | 0.2666 | 0.2666 | 0.0 | 1.51 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.01 Other | | 0.6708 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1371527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371527 -212.13748 -212.13748 -13.332441 1.6000228 27.234589 -68.831936 -212.13748 0 1371600 -212.13784 -212.13784 1.5954341 3.1995997 0.77619881 0.81050384 -212.13784 0 1371700 -212.13786 -212.13786 1.4191822 2.6988814 0.24123318 1.3174319 -212.13786 0 1371800 -212.13786 -212.13786 -0.040136705 -0.064341799 -0.091985539 0.035917223 -212.13786 0 1371900 -212.13786 -212.13786 -0.042830771 -0.00046724121 0.027759194 -0.15578427 -212.13786 0 1372000 -212.13786 -212.13786 0.0080604496 5.0388011e-05 0.0015121663 0.022618794 -212.13786 0 1372100 -212.13786 -212.13786 9.8599448e-06 -3.3920197e-05 7.5730394e-05 -1.2230363e-05 -212.13786 0 1372200 -212.13786 -212.13786 -1.4133852e-06 1.2358829e-06 -5.3998583e-06 -7.6180098e-08 -212.13786 0 1372300 -212.13786 -212.13786 -4.7396894e-07 -5.3603705e-07 -5.8167915e-07 -3.0419061e-07 -212.13786 0 1372400 -212.13786 -212.13786 -4.0046962e-09 -1.1995547e-09 -5.6785153e-09 -5.1360187e-09 -212.13786 0 1372500 -212.13786 -212.13786 6.0107457e-10 -1.1765125e-09 6.5621607e-10 2.3235201e-09 -212.13786 0 1372523 -212.13786 -212.13786 2.1650753e-10 -1.0759588e-09 4.6936483e-10 1.2561165e-09 -212.13786 0 Loop time of 31.5044 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.137483195 -212.137864925 -212.137864925 Force two-norm initial, final = 0.236401 6.46766e-12 Force max component initial, final = 0.215782 3.93813e-12 Final line search alpha, max atom move = 1 3.93813e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.369 | 28.369 | 28.369 | 0.0 | 90.05 Neigh | 1.0517 | 1.0517 | 1.0517 | 0.0 | 3.34 Comm | 0.54249 | 0.54249 | 0.54249 | 0.0 | 1.72 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.01 Other | | 1.538 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1372523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372523 -212.07175 -212.07175 25.085548 -80.766644 1.5168151 154.50647 -212.07175 0 1372600 -212.07369 -212.07369 -5.6994298 -4.6863152 -9.3253098 -3.0866645 -212.07369 0 1372700 -212.07372 -212.07372 3.2860684 3.9261272 0.19928439 5.7327935 -212.07372 0 1372800 -212.07373 -212.07373 -0.027057667 -0.15975849 0.056463366 0.022122123 -212.07373 0 1372900 -212.07373 -212.07373 -0.14597226 -0.095996727 -0.02668656 -0.31523348 -212.07373 0 1373000 -212.07373 -212.07373 -0.046381226 -0.070431198 -0.0078143219 -0.060898159 -212.07373 0 1373100 -212.07373 -212.07373 -0.053359221 -0.026623951 -0.079963721 -0.05348999 -212.07373 0 1373200 -212.07373 -212.07373 0.025809389 0.0092798361 0.027771704 0.040376627 -212.07373 0 1373300 -212.07373 -212.07373 -0.013722527 -0.023085949 -0.019958048 0.0018764144 -212.07373 0 1373400 -212.07373 -212.07373 0.0018299346 0.0013586788 0.0022722817 0.0018588435 -212.07373 0 1373500 -212.07373 -212.07373 0.00091192965 0.000368431 0.0010631121 0.0013042458 -212.07373 0 1373510 -212.07373 -212.07373 0.0012291782 0.0020425056 0.0010280347 0.00061699431 -212.07373 0 Loop time of 31.1454 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 = -212.071753218 -212.073729359 -212.073729359 Force two-norm initial, final = 0.556594 8.30369e-06 Force max component initial, final = 0.484318 6.4056e-06 Final line search alpha, max atom move = 1 6.4056e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.183 | 28.183 | 28.183 | 0.0 | 90.49 Neigh | 1.1692 | 1.1692 | 1.1692 | 0.0 | 3.75 Comm | 0.42169 | 0.42169 | 0.42169 | 0.0 | 1.35 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.07 Other | | 1.349 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1373510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373510 -212.01222 -212.01222 25.598627 -75.850127 3.2659315 149.38007 -212.01222 0 1373600 -212.01394 -212.01394 2.2356272 0.5111485 -3.0315117 9.2272449 -212.01394 0 1373700 -212.01396 -212.01396 -0.027546162 0.011994776 -0.067971018 -0.026662245 -212.01396 0 1373800 -212.01396 -212.01396 0.047358999 0.068617285 -0.044100404 0.11756012 -212.01396 0 1373900 -212.01396 -212.01396 0.003502634 -0.088631777 0.10557406 -0.006434382 -212.01396 0 1374000 -212.01396 -212.01396 0.0035091199 0.0077301948 -0.00087925209 0.0036764169 -212.01396 0 1374100 -212.01396 -212.01396 0.0039090347 -0.0022372173 0.0097332165 0.004231105 -212.01396 0 1374101 -212.01396 -212.01396 -0.0015936878 0.0026249931 -0.0018250883 -0.0055809681 -212.01396 0 Loop time of 18.5871 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.012221226 -212.013955629 -212.013955629 Force two-norm initial, final = 0.534557 2.95104e-05 Force max component initial, final = 0.468341 1.74947e-05 Final line search alpha, max atom move = 1 1.74947e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.817 | 16.817 | 16.817 | 0.0 | 90.48 Neigh | 0.74361 | 0.74361 | 0.74361 | 0.0 | 4.00 Comm | 0.34621 | 0.34621 | 0.34621 | 0.0 | 1.86 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.01 Other | | 0.6783 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1374101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374101 -211.95977 -211.95977 22.172527 -70.997354 4.7797838 132.73515 -211.95977 0 1374200 -211.9611 -211.9611 0.059736556 -0.053657663 2.0430127 -1.8101454 -211.9611 0 1374300 -211.96111 -211.96111 -0.46064512 -0.78461254 0.30765053 -0.90497335 -211.96111 0 1374400 -211.96112 -211.96112 -0.12053001 -0.14704332 -0.40907561 0.1945289 -211.96112 0 1374500 -211.96112 -211.96112 0.30963112 0.40737332 0.35747775 0.16404228 -211.96112 0 1374600 -211.96112 -211.96112 0.0099910636 0.015079449 -0.0040905644 0.018984306 -211.96112 0 1374700 -211.96112 -211.96112 -0.0019489446 -0.0015043734 -0.002583533 -0.0017589275 -211.96112 0 1374800 -211.96112 -211.96112 3.9480434e-05 -0.00015902613 0.00037902951 -0.00010156208 -211.96112 0 1374807 -211.96112 -211.96112 1.6787829e-07 1.2311464e-06 -5.8479565e-07 -1.4271586e-07 -211.96112 0 Loop time of 22.461 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 = -211.959771311 -211.96111594 -211.96111594 Force two-norm initial, final = 0.480248 8.53601e-08 Force max component initial, final = 0.416236 1.85831e-08 Final line search alpha, max atom move = 0.5 9.29153e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.292 | 20.292 | 20.292 | 0.0 | 90.35 Neigh | 0.94955 | 0.94955 | 0.94955 | 0.0 | 4.23 Comm | 0.27681 | 0.27681 | 0.27681 | 0.0 | 1.23 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.9403 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 115 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 : 1374807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374807 -211.91637 -211.91637 21.20599 -53.666576 4.5324102 112.75213 -211.91637 0 1374900 -211.91731 -211.91731 0.57605005 0.57780088 0.60891985 0.54142943 -211.91731 0 1375000 -211.91732 -211.91732 0.014335063 -0.075438578 0.04902964 0.069414128 -211.91732 0 1375100 -211.91732 -211.91732 0.0013217146 0.011326384 0.0090829598 -0.016444201 -211.91732 0 1375200 -211.91732 -211.91732 -0.0074464294 -0.0099317699 -0.0076619266 -0.0047455917 -211.91732 0 1375300 -211.91732 -211.91732 5.8345139e-05 4.0549949e-05 9.2940177e-05 4.154529e-05 -211.91732 0 1375400 -211.91732 -211.91732 8.9367914e-08 -6.5895048e-07 8.4280852e-07 8.4245696e-08 -211.91732 0 1375500 -211.91732 -211.91732 -1.1160996e-07 -8.1140138e-08 -1.5733055e-07 -9.6359202e-08 -211.91732 0 1375600 -211.91732 -211.91732 1.6702488e-09 4.4448748e-09 -3.4393614e-09 4.0052329e-09 -211.91732 0 1375622 -211.91732 -211.91732 8.9967497e-10 1.4970092e-09 2.2564835e-10 9.7636732e-10 -211.91732 0 Loop time of 25.2285 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.916368865 -211.917320792 -211.917320792 Force two-norm initial, final = 0.398548 7.39003e-12 Force max component initial, final = 0.353633 4.69681e-12 Final line search alpha, max atom move = 1 4.69681e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.314 | 23.314 | 23.314 | 0.0 | 92.41 Neigh | 0.5178 | 0.5178 | 0.5178 | 0.0 | 2.05 Comm | 0.39283 | 0.39283 | 0.39283 | 0.0 | 1.56 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.01 Other | | 1.001 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1375622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375622 -211.8836 -211.8836 12.391055 -42.987308 1.9341412 78.226332 -211.8836 0 1375700 -211.88411 -211.88411 4.400384 3.9633216 8.6983451 0.53948534 -211.88411 0 1375800 -211.88411 -211.88411 -0.034913783 -0.72347644 0.49288686 0.12584823 -211.88411 0 1375900 -211.88412 -211.88412 -0.42088801 -0.13432371 0.31811922 -1.4464595 -211.88412 0 1376000 -211.88412 -211.88412 0.21758911 1.152849 0.528864 -1.0289457 -211.88412 0 1376100 -211.88412 -211.88412 0.0052454375 -0.014323132 -0.0011054504 0.031164895 -211.88412 0 1376200 -211.88412 -211.88412 0.032755507 0.044027475 0.028778237 0.025460809 -211.88412 0 1376300 -211.88412 -211.88412 -0.0023561201 -0.0016210622 0.005869949 -0.011317247 -211.88412 0 1376400 -211.88412 -211.88412 -0.00021367695 -0.00023512793 -0.00018822288 -0.00021768005 -211.88412 0 1376500 -211.88412 -211.88412 -1.2317339e-06 -2.8792547e-07 7.7110726e-08 -3.4843868e-06 -211.88412 0 1376562 -211.88412 -211.88412 5.9759612e-08 1.3257393e-07 9.1525877e-08 -4.4820967e-08 -211.88412 0 Loop time of 29.0533 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 = -211.883595748 -211.884121192 -211.884121192 Force two-norm initial, final = 0.285372 5.62794e-10 Force max component initial, final = 0.24539 4.15975e-10 Final line search alpha, max atom move = 1 4.15975e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.072 | 27.072 | 27.072 | 0.0 | 93.18 Neigh | 0.28214 | 0.28214 | 0.28214 | 0.0 | 0.97 Comm | 0.44695 | 0.44695 | 0.44695 | 0.0 | 1.54 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.07 Modify | 0.0021417 | 0.0021417 | 0.0021417 | 0.0 | 0.01 Other | | 1.229 | | | 4.23 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: 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 = 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 : 1376562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376562 -211.86221 -211.86221 9.8087139 -27.505994 2.4035994 54.528537 -211.86221 0 1376600 -211.86243 -211.86243 0.59020641 -0.13349888 0.77817222 1.1259459 -211.86243 0 1376700 -211.86244 -211.86244 0.093742508 0.069883386 0.10659144 0.1047527 -211.86244 0 1376800 -211.86244 -211.86244 -0.063199874 -0.092178943 -0.0069633011 -0.090457377 -211.86244 0 1376900 -211.86244 -211.86244 0.017611922 0.091461292 -0.068988994 0.030363469 -211.86244 0 1377000 -211.86244 -211.86244 -0.066125041 -0.049854647 -0.08214309 -0.066377384 -211.86244 0 1377100 -211.86244 -211.86244 -0.00073888249 0.01023752 -0.013891551 0.0014373836 -211.86244 0 1377200 -211.86244 -211.86244 0.0021434655 0.016744197 -0.010134731 -0.00017906923 -211.86244 0 1377300 -211.86244 -211.86244 -4.0707482e-05 -0.00010203874 -0.0001337727 0.000113689 -211.86244 0 1377400 -211.86244 -211.86244 -4.8326985e-08 -2.1823015e-07 1.3852555e-07 -6.5276363e-08 -211.86244 0 1377497 -211.86244 -211.86244 -1.7333316e-09 -3.1546012e-09 5.6059762e-09 -7.6513699e-09 -211.86244 0 Loop time of 28.6368 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.862212806 -211.862443402 -211.862443402 Force two-norm initial, final = 0.195151 4.5594e-11 Force max component initial, final = 0.17107 2.40033e-11 Final line search alpha, max atom move = 1 2.40033e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.655 | 26.655 | 26.655 | 0.0 | 93.08 Neigh | 0.33978 | 0.33978 | 0.33978 | 0.0 | 1.19 Comm | 0.47748 | 0.47748 | 0.47748 | 0.0 | 1.67 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.01 Other | | 1.162 | | | 4.06 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: 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 = 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 : 1377497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377497 -211.85281 -211.85281 3.4937336 -13.564784 1.2128972 22.833087 -211.85281 0 1377500 -211.85282 -211.85282 -3.7468 2.7942927 -17.418041 3.3833487 -211.85282 0 1377600 -211.85286 -211.85286 -0.007473633 0.015742056 -0.36769899 0.32953604 -211.85286 0 1377700 -211.85286 -211.85286 -0.05647807 -0.20410726 0.084371791 -0.049698738 -211.85286 0 1377800 -211.85286 -211.85286 -0.10062892 -0.1723432 -0.15784739 0.028303825 -211.85286 0 1377900 -211.85286 -211.85286 -0.077503501 -0.074216191 -0.048577189 -0.10971712 -211.85286 0 1378000 -211.85286 -211.85286 -0.0062747732 -0.0058309601 -0.0072306081 -0.0057627514 -211.85286 0 1378100 -211.85286 -211.85286 -0.0022899266 -0.0014663369 -0.0029370111 -0.0024664318 -211.85286 0 1378200 -211.85286 -211.85286 1.3269226e-05 0.00029305225 -5.8623726e-05 -0.00019462084 -211.85286 0 1378250 -211.85286 -211.85286 -8.8625739e-06 -8.7157368e-05 3.623367e-05 2.4335976e-05 -211.85286 0 Loop time of 22.9491 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 = -211.852808731 -211.852856524 -211.852856524 Force two-norm initial, final = 0.0850844 3.60922e-07 Force max component initial, final = 0.0716391 2.73477e-07 Final line search alpha, max atom move = 1 2.73477e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 94.11 Neigh | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.56 Comm | 0.303 | 0.303 | 0.303 | 0.0 | 1.32 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.01 Other | | 0.9179 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1378250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378250 -211.85559 -211.85559 -0.54032001 0.78406555 1.046307 -3.4513326 -211.85559 0 1378300 -211.85559 -211.85559 0.061293983 -0.23848319 0.00077738375 0.42158775 -211.85559 0 1378400 -211.85559 -211.85559 -0.32796067 -0.18635002 -0.35946623 -0.43806576 -211.85559 0 1378500 -211.8556 -211.8556 -0.040450028 -0.11746287 -0.071277051 0.067389836 -211.8556 0 1378600 -211.8556 -211.8556 0.0080855532 0.025878293 0.01460282 -0.016224454 -211.8556 0 1378700 -211.8556 -211.8556 3.6003954e-05 5.1189293e-05 2.8763448e-05 2.8059122e-05 -211.8556 0 1378800 -211.8556 -211.8556 8.8302064e-09 -1.992895e-08 -7.668064e-09 5.4087633e-08 -211.8556 0 1378900 -211.8556 -211.8556 -2.478445e-08 -1.9463941e-08 -3.2294942e-08 -2.2594467e-08 -211.8556 0 1379000 -211.8556 -211.8556 9.0520274e-09 2.043087e-08 3.3904878e-09 3.3347246e-09 -211.8556 0 1379100 -211.8556 -211.8556 4.1768919e-10 1.2502606e-09 1.780119e-09 -1.7773121e-09 -211.8556 0 1379117 -211.8556 -211.8556 -2.9229019e-10 1.07038e-09 -5.72903e-10 -1.3743475e-09 -211.8556 0 Loop time of 26.4079 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 = -211.855587811 -211.855595036 -211.855595036 Force two-norm initial, final = 0.0133645 5.94613e-12 Force max component initial, final = 0.0108289 4.31217e-12 Final line search alpha, max atom move = 1 4.31217e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.699 | 24.699 | 24.699 | 0.0 | 93.53 Neigh | 0.090322 | 0.090322 | 0.090322 | 0.0 | 0.34 Comm | 0.40431 | 0.40431 | 0.40431 | 0.0 | 1.53 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.01 Other | | 1.212 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 1379117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379117 -211.87048 -211.87048 -6.0394171 17.000734 -1.8963792 -33.222606 -211.87048 0 1379200 -211.87059 -211.87059 -1.2781482 -2.2346447 -0.24990632 -1.3498935 -211.87059 0 1379300 -211.87059 -211.87059 -0.060233262 -0.19410865 0.025911558 -0.012502697 -211.87059 0 1379400 -211.87059 -211.87059 0.00035620757 0.00057497426 -0.0027811773 0.0032748258 -211.87059 0 1379500 -211.87059 -211.87059 6.0368224e-05 -0.00090195811 0.00054858555 0.00053447723 -211.87059 0 1379504 -211.87059 -211.87059 0.00083806832 0.0034049393 -0.0033110467 0.0024203124 -211.87059 0 Loop time of 11.9093 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.87048149 -211.870586669 -211.870586669 Force two-norm initial, final = 0.119779 1.68708e-05 Force max component initial, final = 0.104238 1.06821e-05 Final line search alpha, max atom move = 1 1.06821e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 92.43 Neigh | 0.17484 | 0.17484 | 0.17484 | 0.0 | 1.47 Comm | 0.088205 | 0.088205 | 0.088205 | 0.0 | 0.74 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021262 | 0.021262 | 0.021262 | 0.0 | 0.18 Other | | 0.6165 | | | 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: 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 : 1379504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379504 -211.89706 -211.89706 -10.071289 34.775786 -1.4582487 -63.531403 -211.89706 0 1379600 -211.89738 -211.89738 0.73009933 2.0790447 0.98607242 -0.87481915 -211.89738 0 1379700 -211.89738 -211.89738 0.33537243 0.35939336 -0.55089468 1.1976186 -211.89738 0 1379800 -211.89739 -211.89739 -0.52941631 -0.40515114 -0.53081272 -0.65228508 -211.89739 0 1379900 -211.89739 -211.89739 -0.0081011872 -0.14822171 0.43594368 -0.31202553 -211.89739 0 1380000 -211.89739 -211.89739 0.01292069 -0.0087011502 0.005949079 0.041514141 -211.89739 0 1380100 -211.89739 -211.89739 0.0049939336 0.055069682 0.0011451003 -0.041232982 -211.89739 0 1380200 -211.89739 -211.89739 -0.0039453072 -0.010614535 -0.0041095156 0.002888129 -211.89739 0 1380300 -211.89739 -211.89739 -0.00031229269 -0.00072466607 -0.0001106338 -0.00010157821 -211.89739 0 1380400 -211.89739 -211.89739 -1.4072896e-06 3.5075998e-07 3.1982712e-06 -7.7709e-06 -211.89739 0 1380500 -211.89739 -211.89739 -9.2981765e-08 3.4684557e-08 -3.087398e-07 -4.890052e-09 -211.89739 0 1380600 -211.89739 -211.89739 -4.7317978e-10 3.3922695e-10 -3.6530907e-10 -1.3934572e-09 -211.89739 0 1380612 -211.89739 -211.89739 -1.0313687e-09 -1.1134039e-09 -1.9252559e-09 -5.5446326e-11 -211.89739 0 Loop time of 34.6683 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 = -211.897057768 -211.897388413 -211.897388413 Force two-norm initial, final = 0.231274 8.88279e-12 Force max component initial, final = 0.199323 6.04004e-12 Final line search alpha, max atom move = 1 6.04004e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.644 | 31.644 | 31.644 | 0.0 | 91.28 Neigh | 1.0317 | 1.0317 | 1.0317 | 0.0 | 2.98 Comm | 0.69839 | 0.69839 | 0.69839 | 0.0 | 2.01 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.018887 | 0.018887 | 0.018887 | 0.0 | 0.05 Other | | 1.275 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1380612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380612 -211.93461 -211.93461 -16.05875 46.432309 -0.70539117 -93.903168 -211.93461 0 1380700 -211.93528 -211.93528 -0.29707339 -0.47523664 -0.31917016 -0.096813379 -211.93528 0 1380800 -211.93529 -211.93529 -0.17891661 -0.28810763 0.090420217 -0.33906241 -211.93529 0 1380900 -211.93529 -211.93529 -0.060725609 0.13263003 -0.022826823 -0.29198004 -211.93529 0 1381000 -211.93529 -211.93529 0.016493051 0.0061471318 0.048756073 -0.0054240519 -211.93529 0 1381100 -211.93529 -211.93529 -0.0032338299 -0.0033071487 -0.018561294 0.012166953 -211.93529 0 1381200 -211.93529 -211.93529 0.0005559257 0.00013236956 0.0020825908 -0.0005471833 -211.93529 0 1381300 -211.93529 -211.93529 0.00045952919 -0.0045314409 0.00049193183 0.0054180967 -211.93529 0 1381332 -211.93529 -211.93529 -2.2570503e-05 -0.0010520019 0.0010963835 -0.00011209318 -211.93529 0 Loop time of 22.3763 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.934613501 -211.935291901 -211.935291901 Force two-norm initial, final = 0.334119 5.35486e-06 Force max component initial, final = 0.294587 3.4392e-06 Final line search alpha, max atom move = 1 3.4392e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.853 | 20.853 | 20.853 | 0.0 | 93.19 Neigh | 0.20625 | 0.20625 | 0.20625 | 0.0 | 0.92 Comm | 0.34144 | 0.34144 | 0.34144 | 0.0 | 1.53 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0019832 | 0.0019832 | 0.0019832 | 0.0 | 0.01 Other | | 0.9733 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 : 1381332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381332 -211.98206 -211.98206 -18.726071 59.829336 -2.7233836 -113.28417 -211.98206 0 1381400 -211.9831 -211.9831 -1.2383386 -10.191515 -1.63681 8.1133094 -211.9831 0 1381500 -211.98312 -211.98312 -0.31139084 -0.68745887 -0.25491097 0.0081973236 -211.98312 0 1381600 -211.98312 -211.98312 -0.10076974 -0.059376937 -0.09239713 -0.15053516 -211.98312 0 1381700 -211.98312 -211.98312 -0.01029008 -0.01761407 -0.035363353 0.022107183 -211.98312 0 1381800 -211.98312 -211.98312 -1.8419589e-05 0.00023483273 0.00055996543 -0.00085005692 -211.98312 0 1381900 -211.98312 -211.98312 -4.1645019e-06 1.7505353e-05 7.4697372e-05 -0.00010469623 -211.98312 0 1382000 -211.98312 -211.98312 -4.8807187e-09 -1.5358256e-08 -2.0076882e-07 2.0148492e-07 -211.98312 0 1382100 -211.98312 -211.98312 3.908259e-08 4.4046479e-08 5.4906437e-08 1.8294853e-08 -211.98312 0 1382200 -211.98312 -211.98312 -6.1319694e-09 -6.5920915e-09 -7.8976795e-09 -3.906137e-09 -211.98312 0 1382300 -211.98312 -211.98312 -7.7480763e-10 2.4129692e-10 -4.7952714e-10 -2.0861927e-09 -211.98312 0 1382400 -211.98312 -211.98312 2.2425238e-09 8.9201818e-09 8.4113125e-09 -1.0603923e-08 -211.98312 0 1382442 -211.98312 -211.98312 2.2788429e-09 1.153248e-09 1.3318872e-09 4.3513934e-09 -211.98312 0 Loop time of 34.2891 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 = -211.982060621 -211.98312493 -211.98312493 Force two-norm initial, final = 0.408968 1.58369e-11 Force max component initial, final = 0.355338 1.36507e-11 Final line search alpha, max atom move = 1 1.36507e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.381 | 31.381 | 31.381 | 0.0 | 91.52 Neigh | 0.81052 | 0.81052 | 0.81052 | 0.0 | 2.36 Comm | 0.62437 | 0.62437 | 0.62437 | 0.0 | 1.82 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0027273 | 0.0027273 | 0.0027273 | 0.0 | 0.01 Other | | 1.47 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1382442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382442 -212.03765 -212.03765 -22.813599 68.219011 -4.2097527 -132.45005 -212.03765 0 1382500 -212.03906 -212.03906 -5.3233087 -6.2399882 -5.2720279 -4.45791 -212.03906 0 1382600 -212.0391 -212.0391 -0.64798124 -0.58934535 0.12156358 -1.4761619 -212.0391 0 1382700 -212.03911 -212.03911 -0.081791829 -0.47652059 0.11241387 0.11873123 -212.03911 0 1382800 -212.03911 -212.03911 -0.064701247 -0.060849595 -0.068826061 -0.064428085 -212.03911 0 1382900 -212.03911 -212.03911 -0.039371839 -0.18776947 0.040599821 0.029054138 -212.03911 0 1383000 -212.03911 -212.03911 -0.0069932255 0.010357978 -0.033502247 0.0021645931 -212.03911 0 1383100 -212.03911 -212.03911 -0.0088207479 -0.021052968 -0.0018631657 -0.00354611 -212.03911 0 1383200 -212.03911 -212.03911 -0.0006807953 -0.00010118332 -0.0011927041 -0.00074849848 -212.03911 0 1383300 -212.03911 -212.03911 -3.1393444e-08 1.0043067e-07 1.6040451e-07 -3.5501552e-07 -212.03911 0 1383385 -212.03911 -212.03911 3.0362743e-09 2.0720659e-09 6.5349163e-09 5.0184072e-10 -212.03911 0 Loop time of 29.6299 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 = -212.037647882 -212.039107429 -212.039107429 Force two-norm initial, final = 0.475604 2.27457e-11 Force max component initial, final = 0.415389 2.04929e-11 Final line search alpha, max atom move = 1 2.04929e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.969 | 26.969 | 26.969 | 0.0 | 91.02 Neigh | 0.91312 | 0.91312 | 0.91312 | 0.0 | 3.08 Comm | 0.49749 | 0.49749 | 0.49749 | 0.0 | 1.68 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.01 Other | | 1.248 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1383385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383385 -212.09915 -212.09915 -25.444404 73.175322 -2.931871 -146.57666 -212.09915 0 1383400 -212.10063 -212.10063 -3.9077991 -6.9120379 0.66378776 -5.4751473 -212.10063 0 1383500 -212.10093 -212.10093 0.13430132 -2.0237708 1.6983397 0.72833508 -212.10093 0 1383600 -212.10094 -212.10094 0.095142639 -0.22104063 0.15658434 0.34988421 -212.10094 0 1383700 -212.10094 -212.10094 -0.060586662 -0.043636005 -0.072316992 -0.065806988 -212.10094 0 1383800 -212.10094 -212.10094 -0.0026811446 0.0035603856 -0.0078543302 -0.0037494891 -212.10094 0 1383900 -212.10094 -212.10094 0.010633281 -0.004267994 0.022683321 0.013484515 -212.10094 0 1384000 -212.10094 -212.10094 -0.0001577469 -0.0023755566 0.00024838239 0.0016539335 -212.10094 0 1384100 -212.10094 -212.10094 -8.6715528e-05 0.00082265715 -0.001303098 0.0002202943 -212.10094 0 1384181 -212.10094 -212.10094 0.00028538856 0.00044059408 0.00010897912 0.00030659247 -212.10094 0 Loop time of 24.879 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.099150318 -212.100937515 -212.100937515 Force two-norm initial, final = 0.522753 1.73621e-06 Force max component initial, final = 0.459608 1.38088e-06 Final line search alpha, max atom move = 1 1.38088e-06 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.851 | 22.851 | 22.851 | 0.0 | 91.85 Neigh | 0.76325 | 0.76325 | 0.76325 | 0.0 | 3.07 Comm | 0.27297 | 0.27297 | 0.27297 | 0.0 | 1.10 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 0.9891 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1384181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384181 -212.16379 -212.16379 -26.479585 74.728564 -0.40569647 -153.76162 -212.16379 0 1384200 -212.16551 -212.16551 0.52927252 -0.30568456 -11.297671 13.191173 -212.16551 0 1384300 -212.16575 -212.16575 1.2726538 0.43581888 0.60247739 2.7796651 -212.16575 0 1384400 -212.16576 -212.16576 0.85719381 1.8168451 -0.38334642 1.1380828 -212.16576 0 1384500 -212.16577 -212.16577 -0.61277931 0.51159087 0.80120229 -3.1511311 -212.16577 0 1384600 -212.16577 -212.16577 -0.011938017 0.008306588 -0.027944678 -0.016175962 -212.16577 0 1384700 -212.16577 -212.16577 -0.069717649 -0.13386753 -0.032219503 -0.043065917 -212.16577 0 1384800 -212.16577 -212.16577 0.00085562951 0.0016844642 0.00030094697 0.00058147739 -212.16577 0 1384900 -212.16577 -212.16577 -1.8053623e-06 -4.6561501e-06 -7.4006832e-07 -1.986834e-08 -212.16577 0 1384967 -212.16577 -212.16577 -9.591481e-10 -7.9496782e-10 -3.3598793e-09 1.2774028e-09 -212.16577 0 Loop time of 24.6114 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.16378523 -212.165768617 -212.165768617 Force two-norm initial, final = 0.545337 2.74751e-10 Force max component initial, final = 0.482042 5.8107e-11 Final line search alpha, max atom move = 0.5 2.90535e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.466 | 22.466 | 22.466 | 0.0 | 91.28 Neigh | 0.92879 | 0.92879 | 0.92879 | 0.0 | 3.77 Comm | 0.33705 | 0.33705 | 0.33705 | 0.0 | 1.37 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.01824 | 0.01824 | 0.01824 | 0.0 | 0.07 Other | | 0.8607 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384967 -212.22809 -212.22809 -26.412421 69.447427 2.4588515 -151.14354 -212.22809 0 1385000 -212.22989 -212.22989 1.3200833 8.8622784 -1.9819008 -2.9201275 -212.22989 0 1385100 -212.23003 -212.23003 -0.50917366 1.6534796 -4.4817047 1.3007042 -212.23003 0 1385200 -212.23004 -212.23004 0.12731989 -0.021403003 0.28350216 0.11986051 -212.23004 0 1385300 -212.23004 -212.23004 0.40597671 0.30235157 0.27112183 0.64445672 -212.23004 0 1385400 -212.23004 -212.23004 -0.015400485 -0.043906798 -0.071493007 0.069198349 -212.23004 0 1385500 -212.23004 -212.23004 0.0092344511 0.014430738 -0.0012948008 0.014567416 -212.23004 0 1385600 -212.23004 -212.23004 0.00054731396 0.00024465034 0.0019010172 -0.00050372568 -212.23004 0 1385700 -212.23004 -212.23004 -6.9648973e-07 2.9126917e-06 1.2754566e-05 -1.7756727e-05 -212.23004 0 1385800 -212.23004 -212.23004 -3.3875895e-08 -4.7507475e-08 -1.8379708e-08 -3.5740504e-08 -212.23004 0 1385826 -212.23004 -212.23004 -8.3867823e-09 -4.7045965e-09 -1.0246821e-08 -1.0208929e-08 -212.23004 0 Loop time of 27.1744 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 = -212.228085121 -212.230044749 -212.230044749 Force two-norm initial, final = 0.530836 5.10593e-11 Force max component initial, final = 0.473736 3.21134e-11 Final line search alpha, max atom move = 1 3.21134e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.49 | 24.49 | 24.49 | 0.0 | 90.12 Neigh | 1.08 | 1.08 | 1.08 | 0.0 | 3.97 Comm | 0.50606 | 0.50606 | 0.50606 | 0.0 | 1.86 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.0020242 | 0.0020242 | 0.0020242 | 0.0 | 0.01 Other | | 1.096 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 138 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 : 1385826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385826 -212.28799 -212.28799 -27.01246 57.412602 2.823142 -141.27313 -212.28799 0 1385900 -212.28966 -212.28966 1.2380648 4.3512538 0.57017663 -1.207236 -212.28966 0 1386000 -212.28971 -212.28971 0.65938463 0.79721629 1.1478367 0.033100897 -212.28971 0 1386100 -212.28971 -212.28971 -0.041754494 0.30372014 -0.11320853 -0.31577509 -212.28971 0 1386200 -212.28971 -212.28971 0.038231128 0.077204698 0.4194565 -0.38196781 -212.28971 0 1386300 -212.28971 -212.28971 0.013875455 -0.07328073 0.084818994 0.030088101 -212.28971 0 1386400 -212.28971 -212.28971 0.00017441624 0.00020832856 0.00019640494 0.00011851522 -212.28971 0 1386500 -212.28971 -212.28971 0.00010741265 0.00014884884 3.2305912e-05 0.00014108319 -212.28971 0 1386600 -212.28971 -212.28971 -2.0685908e-06 -2.053103e-06 -2.1015277e-06 -2.0511417e-06 -212.28971 0 1386619 -212.28971 -212.28971 -3.2826917e-09 -4.0943469e-09 -4.1846042e-09 -1.5691239e-09 -212.28971 0 Loop time of 24.7652 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 = -212.287988528 -212.289711568 -212.289711568 Force two-norm initial, final = 0.486861 6.3886e-11 Force max component initial, final = 0.442714 1.54683e-11 Final line search alpha, max atom move = 1 1.54683e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.862 | 22.862 | 22.862 | 0.0 | 92.31 Neigh | 0.55167 | 0.55167 | 0.55167 | 0.0 | 2.23 Comm | 0.41923 | 0.41923 | 0.41923 | 0.0 | 1.69 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.01 Other | | 0.9301 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1386619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386619 -212.33927 -212.33927 -23.599483 42.862354 8.4833422 -122.14415 -212.33927 0 1386700 -212.34052 -212.34052 7.1754733 8.432014 4.4016059 8.6928 -212.34052 0 1386800 -212.34055 -212.34055 0.031533573 0.0967111 -0.046751075 0.044640694 -212.34055 0 1386900 -212.34055 -212.34055 0.17481315 0.017940881 0.071404532 0.43509405 -212.34055 0 1387000 -212.34055 -212.34055 -0.024198642 -0.019998698 -0.015732087 -0.036865142 -212.34055 0 1387100 -212.34055 -212.34055 -0.00048764153 -0.00051605865 -0.0012678054 0.00032093947 -212.34055 0 1387200 -212.34055 -212.34055 -5.1108372e-06 -5.3136408e-06 -4.2400436e-06 -5.7788272e-06 -212.34055 0 1387212 -212.34055 -212.34055 -2.153905e-06 1.0893173e-05 -2.3806551e-07 -1.7116823e-05 -212.34055 0 Loop time of 18.6677 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 = -212.339268818 -212.340550933 -212.340550933 Force two-norm initial, final = 0.414092 6.75225e-08 Force max component initial, final = 0.382697 5.36395e-08 Final line search alpha, max atom move = 1 5.36395e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.811 | 16.811 | 16.811 | 0.0 | 90.06 Neigh | 0.7732 | 0.7732 | 0.7732 | 0.0 | 4.14 Comm | 0.23229 | 0.23229 | 0.23229 | 0.0 | 1.24 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.01 Other | | 0.849 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1387212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387212 -212.37796 -212.37796 -14.007888 27.017751 13.700239 -82.741654 -212.37796 0 1387300 -212.37865 -212.37865 -0.69975087 -0.22755176 -1.3348675 -0.53683335 -212.37865 0 1387400 -212.37865 -212.37865 -0.057305415 -0.16733467 -0.09879944 0.094217864 -212.37865 0 1387500 -212.37865 -212.37865 0.19820584 0.26334462 0.16294138 0.16833152 -212.37865 0 1387600 -212.37865 -212.37865 -0.0061771296 -0.020696894 0.026134926 -0.023969421 -212.37865 0 1387700 -212.37865 -212.37865 0.003043453 0.00028836419 0.0037001627 0.0051418322 -212.37865 0 1387745 -212.37865 -212.37865 -0.0017763483 -0.0052604469 -0.0043786155 0.0043100175 -212.37865 0 Loop time of 16.5995 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.377956325 -212.378653857 -212.378653857 Force two-norm initial, final = 0.282356 2.54273e-05 Force max component initial, final = 0.259199 1.64751e-05 Final line search alpha, max atom move = 1 1.64751e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.374 | 15.374 | 15.374 | 0.0 | 92.62 Neigh | 0.3957 | 0.3957 | 0.3957 | 0.0 | 2.38 Comm | 0.24102 | 0.24102 | 0.24102 | 0.0 | 1.45 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.01 Other | | 0.5874 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1387745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387745 -212.40096 -212.40096 -11.492116 1.6242223 19.872545 -55.973115 -212.40096 0 1387800 -212.40121 -212.40121 -1.0246883 -1.2357357 0.39287872 -2.2312079 -212.40121 0 1387900 -212.40123 -212.40123 -0.86272919 -0.97592207 -0.38924036 -1.2230251 -212.40123 0 1388000 -212.40123 -212.40123 -0.58418722 -0.70156878 -0.90311745 -0.14787543 -212.40123 0 1388100 -212.40123 -212.40123 -0.025009784 -0.01881767 -0.026147327 -0.030064354 -212.40123 0 1388200 -212.40123 -212.40123 0.019569339 0.021906849 0.01581026 0.020990909 -212.40123 0 1388300 -212.40123 -212.40123 0.002442138 0.0020851593 0.0031322701 0.0021089845 -212.40123 0 1388400 -212.40123 -212.40123 0.00088525097 0.00065027738 0.00078947886 0.0012159967 -212.40123 0 1388500 -212.40123 -212.40123 -6.8452971e-07 -5.8618818e-06 1.1599713e-05 -7.7914205e-06 -212.40123 0 1388521 -212.40123 -212.40123 -1.9352136e-07 4.1218172e-05 -2.6101963e-06 -3.918854e-05 -212.40123 0 Loop time of 24.1948 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 = -212.400958244 -212.401227755 -212.401227755 Force two-norm initial, final = 0.189584 1.78802e-07 Force max component initial, final = 0.175325 1.29095e-07 Final line search alpha, max atom move = 1 1.29095e-07 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.157 | 22.157 | 22.157 | 0.0 | 91.58 Neigh | 0.61035 | 0.61035 | 0.61035 | 0.0 | 2.52 Comm | 0.50219 | 0.50219 | 0.50219 | 0.0 | 2.08 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.01 Other | | 0.9225 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1388521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388521 -212.40674 -212.40674 -2.3767263 -21.178164 26.729011 -12.681026 -212.40674 0 1388600 -212.40677 -212.40677 -0.025336326 0.050757533 -0.093127849 -0.033638662 -212.40677 0 1388700 -212.40677 -212.40677 0.024136538 0.021077297 0.030620637 0.02071168 -212.40677 0 1388800 -212.40677 -212.40677 -0.0041089942 -0.011492012 -0.0081331168 0.0072981464 -212.40677 0 1388900 -212.40677 -212.40677 1.3315514e-06 9.0689434e-05 8.4511221e-05 -0.000171206 -212.40677 0 1389000 -212.40677 -212.40677 -4.2463893e-09 -1.995923e-09 -8.1360369e-09 -2.6072081e-09 -212.40677 0 1389028 -212.40677 -212.40677 1.676008e-08 3.051087e-08 2.5055793e-08 -5.2864232e-09 -212.40677 0 Loop time of 15.4803 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.406736467 -212.406768328 -212.406768328 Force two-norm initial, final = 0.114513 1.32872e-10 Force max component initial, final = 0.0837173 9.55692e-11 Final line search alpha, max atom move = 1 9.55692e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.52 | 14.52 | 14.52 | 0.0 | 93.79 Neigh | 0.057922 | 0.057922 | 0.057922 | 0.0 | 0.37 Comm | 0.25128 | 0.25128 | 0.25128 | 0.0 | 1.62 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.6501 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389028 -212.39577 -212.39577 5.0142361 -43.596185 31.11359 27.525303 -212.39577 0 1389100 -212.39586 -212.39586 -0.27655395 0.11507983 -0.7572297 -0.18751197 -212.39586 0 1389200 -212.39586 -212.39586 -0.01231497 0.06772722 -0.069989879 -0.034682252 -212.39586 0 1389300 -212.39586 -212.39586 -0.14361767 0.084147758 -0.34585728 -0.16914349 -212.39586 0 1389400 -212.39586 -212.39586 -0.0087982256 0.042481079 -0.029995111 -0.038880645 -212.39586 0 1389500 -212.39586 -212.39586 -0.00040794487 0.00017114817 -0.00023896203 -0.0011560208 -212.39586 0 1389600 -212.39586 -212.39586 -0.00081004629 -0.00049254618 -0.00079956708 -0.0011380256 -212.39586 0 1389700 -212.39586 -212.39586 0.00054536781 0.00059086732 0.0014074893 -0.00036225319 -212.39586 0 1389800 -212.39586 -212.39586 -5.0412157e-06 -4.9136963e-06 -5.1795742e-06 -5.0303766e-06 -212.39586 0 1389884 -212.39586 -212.39586 6.2084918e-07 9.6524345e-07 1.6102359e-06 -7.1293182e-07 -212.39586 0 Loop time of 26.2398 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395768559 -212.39586239 -212.39586239 Force two-norm initial, final = 0.189558 6.84076e-09 Force max component initial, final = 0.136544 5.04269e-09 Final line search alpha, max atom move = 1 5.04269e-09 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.351 | 24.351 | 24.351 | 0.0 | 92.80 Neigh | 0.34198 | 0.34198 | 0.34198 | 0.0 | 1.30 Comm | 0.42614 | 0.42614 | 0.42614 | 0.0 | 1.62 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.01 Other | | 1.118 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1389884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389884 -212.37043 -212.37043 11.17554 -62.190656 35.488896 60.228382 -212.37043 0 1389900 -212.37073 -212.37073 8.6492923 14.199861 11.331745 0.41627107 -212.37073 0 1390000 -212.37079 -212.37079 0.27251197 -0.44557818 0.51763212 0.74548198 -212.37079 0 1390100 -212.37079 -212.37079 -0.67617303 -0.80143718 -0.35833952 -0.8687424 -212.37079 0 1390155 -212.37079 -212.37079 0.00067885711 -0.0012458328 -0.003201822 0.0064842261 -212.37079 0 Loop time of 8.67124 on 1 procs for 271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.370432896 -212.370789176 -212.370789176 Force two-norm initial, final = 0.295869 4.2133e-05 Force max component initial, final = 0.194789 2.03073e-05 Final line search alpha, max atom move = 1 2.03073e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7367 | 7.7367 | 7.7367 | 0.0 | 89.22 Neigh | 0.46041 | 0.46041 | 0.46041 | 0.0 | 5.31 Comm | 0.13546 | 0.13546 | 0.13546 | 0.0 | 1.56 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.3379 | | | 3.90 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: 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 = 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 : 1390155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390155 -212.33434 -212.33434 16.374829 -74.504845 38.038189 85.591142 -212.33434 0 1390200 -212.33499 -212.33499 -1.2349057 0.49607745 -3.0505175 -1.1502772 -212.33499 0 1390300 -212.33503 -212.33503 0.34930047 0.41693264 0.31137144 0.31959732 -212.33503 0 1390400 -212.33504 -212.33504 -0.11624539 -0.20069744 0.14656142 -0.29460014 -212.33504 0 1390500 -212.33504 -212.33504 -0.014756325 -0.058139009 0.0011300777 0.012739957 -212.33504 0 1390600 -212.33504 -212.33504 0.0086553574 -0.029258507 0.069255269 -0.01403069 -212.33504 0 1390700 -212.33504 -212.33504 0.00070617128 -0.00298079 0.0010250302 0.0040742736 -212.33504 0 1390800 -212.33504 -212.33504 -0.0092273331 -0.024537418 0.015423473 -0.018568054 -212.33504 0 1390900 -212.33504 -212.33504 -0.0035048469 0.0051710872 -0.022778255 0.0070926272 -212.33504 0 1391000 -212.33504 -212.33504 0.0024982318 0.0047628395 0.0066640136 -0.0039321578 -212.33504 0 1391100 -212.33504 -212.33504 -0.00025150462 0.0019586032 -0.0048944232 0.0021813061 -212.33504 0 1391200 -212.33504 -212.33504 3.0627287e-05 0.00017176762 0.00025230874 -0.0003321945 -212.33504 0 1391300 -212.33504 -212.33504 1.2922494e-08 1.8845309e-07 -1.287659e-07 -2.0919707e-08 -212.33504 0 1391400 -212.33504 -212.33504 -1.5805955e-08 -5.4583277e-08 -4.204002e-08 4.9205433e-08 -212.33504 0 1391500 -212.33504 -212.33504 -5.388392e-09 -5.3085793e-09 -1.0094693e-08 -7.6190367e-10 -212.33504 0 1391505 -212.33504 -212.33504 1.5360737e-09 1.8409421e-09 1.2023629e-09 1.564916e-09 -212.33504 0 Loop time of 41.8716 on 1 procs for 1350 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.334343149 -212.335036046 -212.335036046 Force two-norm initial, final = 0.3793 9.3299e-12 Force max component initial, final = 0.268101 5.76901e-12 Final line search alpha, max atom move = 1 5.76901e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.691 | 38.691 | 38.691 | 0.0 | 92.40 Neigh | 0.7374 | 0.7374 | 0.7374 | 0.0 | 1.76 Comm | 0.72963 | 0.72963 | 0.72963 | 0.0 | 1.74 Output | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.00 Modify | 0.0030084 | 0.0030084 | 0.0030084 | 0.0 | 0.01 Other | | 1.71 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391505 -212.29194 -212.29194 16.939126 -83.86194 37.748951 96.930367 -212.29194 0 1391600 -212.29283 -212.29283 -0.84715788 -2.1041024 0.25258295 -0.6899542 -212.29283 0 1391700 -212.29285 -212.29285 -0.37148242 -0.71881703 -0.58586504 0.19023481 -212.29285 0 1391800 -212.29285 -212.29285 0.34961513 0.064189399 0.26011045 0.72454555 -212.29285 0 1391900 -212.29285 -212.29285 -0.046516628 -0.044659122 -0.28732311 0.19243235 -212.29285 0 1392000 -212.29285 -212.29285 0.035199491 0.068595985 0.051060525 -0.014058037 -212.29285 0 1392100 -212.29285 -212.29285 -0.017170988 -0.003003829 0.0053150971 -0.053824233 -212.29285 0 1392200 -212.29285 -212.29285 0.0026177099 -0.022234479 -0.014482305 0.044569914 -212.29285 0 1392300 -212.29285 -212.29285 -0.0069185706 0.014875443 -0.021334947 -0.014296208 -212.29285 0 1392400 -212.29285 -212.29285 0.0095752705 0.025295035 0.00093547094 0.0024953051 -212.29285 0 1392500 -212.29285 -212.29285 -0.012027614 -0.0019054827 -0.020637844 -0.013539516 -212.29285 0 1392600 -212.29285 -212.29285 0.0023604964 0.0029375692 -0.00081740591 0.004961326 -212.29285 0 1392700 -212.29285 -212.29285 0.0058356304 -0.0023029298 0.0063476337 0.013462187 -212.29285 0 1392800 -212.29285 -212.29285 0.0024739107 0.0032320649 0.0034958645 0.00069380263 -212.29285 0 1392900 -212.29285 -212.29285 0.001515841 0.0023554307 0.00035165509 0.0018404373 -212.29285 0 1393000 -212.29285 -212.29285 2.3126672e-08 1.0558692e-07 -1.0688603e-07 7.0679129e-08 -212.29285 0 1393100 -212.29285 -212.29285 2.4325223e-09 3.7847086e-09 1.0855178e-09 2.4273404e-09 -212.29285 0 1393200 -212.29285 -212.29285 2.9417051e-09 5.2675609e-09 1.8107135e-09 1.7468408e-09 -212.29285 0 1393300 -212.29285 -212.29285 7.4134897e-10 8.0890612e-10 9.8361239e-10 4.3152839e-10 -212.29285 0 1393400 -212.29285 -212.29285 -4.2019291e-10 1.7719104e-10 -6.8691437e-10 -7.5085542e-10 -212.29285 0 1393500 -212.29285 -212.29285 -4.0708339e-10 -2.9030009e-11 -8.2841065e-10 -3.638095e-10 -212.29285 0 1393547 -212.29285 -212.29285 3.9974682e-11 -5.032233e-11 2.6994087e-10 -9.969449e-11 -212.29285 0 Loop time of 62.627 on 1 procs for 2042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.29194456 -212.292853344 -212.292853344 Force two-norm initial, final = 0.424062 1.07124e-12 Force max component initial, final = 0.303654 8.45585e-13 Final line search alpha, max atom move = 1 8.45585e-13 Iterations, force evaluations = 2042 4084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.448 | 58.448 | 58.448 | 0.0 | 93.33 Neigh | 0.58742 | 0.58742 | 0.58742 | 0.0 | 0.94 Comm | 0.89426 | 0.89426 | 0.89426 | 0.0 | 1.43 Output | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.00 Modify | 0.045392 | 0.045392 | 0.045392 | 0.0 | 0.07 Other | | 2.651 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 57 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 : 1393547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393547 -212.24743 -212.24743 17.204258 -87.342238 34.331698 104.62332 -212.24743 0 1393600 -212.24836 -212.24836 2.1651513 6.381921 0.49711945 -0.38358642 -212.24836 0 1393700 -212.24841 -212.24841 0.32628473 -2.1926323 1.9912041 1.1802824 -212.24841 0 1393800 -212.24843 -212.24843 0.56321542 -0.55133048 1.3629064 0.87807031 -212.24843 0 1393900 -212.24843 -212.24843 0.42940837 1.5007017 -3.4515253 3.2390488 -212.24843 0 1394000 -212.24844 -212.24844 -0.019864001 -0.071965419 -0.017808712 0.030182128 -212.24844 0 1394100 -212.24844 -212.24844 0.0028378268 -0.019786783 -0.027482093 0.055782357 -212.24844 0 1394200 -212.24844 -212.24844 -0.037829429 -0.039086104 -0.033610559 -0.040791626 -212.24844 0 1394300 -212.24844 -212.24844 -0.00025145331 -0.001705065 0.00098628654 -3.5581501e-05 -212.24844 0 1394400 -212.24844 -212.24844 -1.671006e-05 -2.1708434e-05 -2.1798212e-05 -6.6235348e-06 -212.24844 0 1394482 -212.24844 -212.24844 -6.0473688e-08 -1.0210134e-06 -4.6537806e-07 1.3049705e-06 -212.24844 0 Loop time of 29.6679 on 1 procs for 935 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.247433839 -212.248437322 -212.248437322 Force two-norm initial, final = 0.446177 6.27419e-09 Force max component initial, final = 0.327795 4.08792e-09 Final line search alpha, max atom move = 1 4.08792e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.393 | 26.393 | 26.393 | 0.0 | 88.96 Neigh | 1.2301 | 1.2301 | 1.2301 | 0.0 | 4.15 Comm | 0.59335 | 0.59335 | 0.59335 | 0.0 | 2.00 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.06 Other | | 1.433 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 139 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 : 1394482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394482 -212.20452 -212.20452 18.193766 -81.412251 33.024647 102.9689 -212.20452 0 1394500 -212.20532 -212.20532 3.9222699 5.9817999 5.433791 0.35121878 -212.20532 0 1394600 -212.20545 -212.20545 0.5043391 0.55346456 0.69316982 0.26638291 -212.20545 0 1394700 -212.20546 -212.20546 -0.08950206 -0.36638895 -0.059398793 0.15728156 -212.20546 0 1394800 -212.20546 -212.20546 0.22785055 -0.085422095 0.32296527 0.44600846 -212.20546 0 1394900 -212.20546 -212.20546 0.033588234 0.0084896703 -0.01939567 0.1116707 -212.20546 0 1395000 -212.20546 -212.20546 -0.00075628551 0.033148228 0.042847287 -0.078264371 -212.20546 0 1395100 -212.20546 -212.20546 0.00046830101 0.031923647 0.016066843 -0.046585588 -212.20546 0 1395171 -212.20546 -212.20546 0.0059211475 0.0058139767 -0.0070305281 0.018979994 -212.20546 0 Loop time of 21.7818 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.204515537 -212.205456783 -212.205456783 Force two-norm initial, final = 0.429835 6.72274e-05 Force max component initial, final = 0.322653 5.94653e-05 Final line search alpha, max atom move = 1 5.94653e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.767 | 19.767 | 19.767 | 0.0 | 90.75 Neigh | 0.80476 | 0.80476 | 0.80476 | 0.0 | 3.69 Comm | 0.3308 | 0.3308 | 0.3308 | 0.0 | 1.52 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.08 Other | | 0.8608 | | | 3.95 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: 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 = 95 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 : 1395171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395171 -212.16625 -212.16625 16.596198 -71.170372 27.631793 93.327174 -212.16625 0 1395200 -212.16694 -212.16694 3.7841533 -1.9358803 6.3018888 6.9864515 -212.16694 0 1395300 -212.16699 -212.16699 -0.16371178 0.19572856 -0.22586941 -0.4609945 -212.16699 0 1395400 -212.16699 -212.16699 -0.14715565 0.03119491 -0.10062921 -0.37203265 -212.16699 0 1395500 -212.16699 -212.16699 0.1397882 0.13361457 0.14128059 0.14446943 -212.16699 0 1395600 -212.16699 -212.16699 0.010188105 -0.014040299 -0.0068203936 0.051425008 -212.16699 0 1395700 -212.16699 -212.16699 -0.021897506 -0.0081681857 -0.011162626 -0.046361707 -212.16699 0 1395800 -212.16699 -212.16699 -0.011676064 -0.036174909 -0.035450582 0.036597299 -212.16699 0 1395900 -212.16699 -212.16699 -1.9087311e-05 -0.0011188848 -0.001121174 0.0021827969 -212.16699 0 1396000 -212.16699 -212.16699 0.00013959753 0.00049386797 0.00044616557 -0.00052124094 -212.16699 0 1396100 -212.16699 -212.16699 1.530761e-05 -3.1122794e-05 1.0852601e-05 6.6193022e-05 -212.16699 0 1396200 -212.16699 -212.16699 -8.1416374e-05 -6.7355013e-05 -4.1393672e-05 -0.00013550044 -212.16699 0 1396300 -212.16699 -212.16699 -4.9888033e-09 -6.3708696e-09 3.2755343e-09 -1.1871075e-08 -212.16699 0 1396337 -212.16699 -212.16699 5.0879336e-08 3.7469625e-08 6.1403964e-08 5.3764419e-08 -212.16699 0 Loop time of 36.1498 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.166250678 -212.166993608 -212.166993608 Force two-norm initial, final = 0.383038 2.83081e-10 Force max component initial, final = 0.29248 1.92432e-10 Final line search alpha, max atom move = 1 1.92432e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.573 | 33.573 | 33.573 | 0.0 | 92.87 Neigh | 0.48507 | 0.48507 | 0.48507 | 0.0 | 1.34 Comm | 0.74351 | 0.74351 | 0.74351 | 0.0 | 2.06 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 0.01 Other | | 1.345 | | | 3.72 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: 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 = 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 : 1396337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396337 -212.13487 -212.13487 12.8025 -57.287561 21.848395 73.846666 -212.13487 0 1396400 -212.13535 -212.13535 -2.2794215 -9.577348 -1.3154802 4.0545637 -212.13535 0 1396500 -212.13537 -212.13537 -0.45944029 -0.58149248 0.64912289 -1.4459513 -212.13537 0 1396600 -212.13537 -212.13537 -0.19378012 -0.63624971 0.10247914 -0.047569794 -212.13537 0 1396700 -212.13537 -212.13537 -0.0014427965 -0.067245974 0.050765442 0.012152142 -212.13537 0 1396800 -212.13537 -212.13537 -0.0057188741 -0.0017414513 -0.010068671 -0.0053464997 -212.13537 0 1396900 -212.13537 -212.13537 0.017594372 -0.0031232286 0.022323514 0.033582832 -212.13537 0 1396966 -212.13537 -212.13537 0.0067901786 -0.0023495893 0.0047690255 0.0179511 -212.13537 0 Loop time of 19.7794 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.134874755 -212.135369415 -212.135369415 Force two-norm initial, final = 0.305207 6.10642e-05 Force max component initial, final = 0.231457 5.62588e-05 Final line search alpha, max atom move = 1 5.62588e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.8 | 17.8 | 17.8 | 0.0 | 89.99 Neigh | 0.79585 | 0.79585 | 0.79585 | 0.0 | 4.02 Comm | 0.40916 | 0.40916 | 0.40916 | 0.0 | 2.07 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.01 Other | | 0.7723 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1396966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396966 -212.11212 -212.11212 12.069849 -38.162219 17.353713 57.018053 -212.11212 0 1397000 -212.11237 -212.11237 0.4695984 0.42752316 0.46647006 0.51480197 -212.11237 0 1397100 -212.11239 -212.11239 -0.4278562 -0.8345564 -0.50428107 0.055268868 -212.11239 0 1397200 -212.11239 -212.11239 0.026314565 -0.12611486 0.27684802 -0.071789471 -212.11239 0 1397300 -212.11239 -212.11239 0.049479898 0.25878736 -0.058262997 -0.052084669 -212.11239 0 1397400 -212.11239 -212.11239 3.6059588e-05 -0.011790759 0.0019352011 0.0099637363 -212.11239 0 1397500 -212.11239 -212.11239 0.0012173663 0.0030706223 0.0016301846 -0.0010487079 -212.11239 0 1397600 -212.11239 -212.11239 -8.6895373e-07 -7.9642385e-07 -5.969924e-07 -1.213445e-06 -212.11239 0 1397636 -212.11239 -212.11239 9.7434643e-07 3.2274377e-07 7.5626792e-07 1.8440276e-06 -212.11239 0 Loop time of 20.5763 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 = -212.112122439 -212.112391297 -212.112391297 Force two-norm initial, final = 0.225067 1.10576e-08 Force max component initial, final = 0.178729 5.77998e-09 Final line search alpha, max atom move = 1 5.77998e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 92.11 Neigh | 0.43339 | 0.43339 | 0.43339 | 0.0 | 2.11 Comm | 0.38004 | 0.38004 | 0.38004 | 0.0 | 1.85 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.809 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1397636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397636 -212.09915 -212.09915 6.4906672 -23.094051 9.3484082 33.217644 -212.09915 0 1397700 -212.09924 -212.09924 -0.19660155 -0.32912909 -0.20767056 -0.053004997 -212.09924 0 1397800 -212.09925 -212.09925 0.14341168 0.059348398 0.43409574 -0.063209097 -212.09925 0 1397900 -212.09925 -212.09925 -0.022881126 0.024144232 -0.079429308 -0.0133583 -212.09925 0 1398000 -212.09925 -212.09925 -0.0024311797 0.011588192 0.0097180581 -0.028599789 -212.09925 0 1398100 -212.09925 -212.09925 0.0018612825 3.4493672e-05 0.0033947657 0.0021545882 -212.09925 0 1398200 -212.09925 -212.09925 0.0004420826 0.00031357698 0.00051470616 0.00049796466 -212.09925 0 1398300 -212.09925 -212.09925 3.5351818e-06 -5.3322263e-07 3.8143639e-06 7.3244042e-06 -212.09925 0 1398400 -212.09925 -212.09925 4.5291274e-09 -3.8947364e-08 5.583685e-08 -3.3021034e-09 -212.09925 0 1398500 -212.09925 -212.09925 5.4960185e-09 1.088196e-08 -4.2998168e-10 6.0360767e-09 -212.09925 0 1398567 -212.09925 -212.09925 -3.6292071e-10 -7.2694803e-10 -2.6618596e-10 -9.5628141e-11 -212.09925 0 Loop time of 28.3806 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 = -212.099153001 -212.0992456 -212.0992456 Force two-norm initial, final = 0.132027 3.68636e-12 Force max component initial, final = 0.104133 2.27918e-12 Final line search alpha, max atom move = 1 2.27918e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.417 | 26.417 | 26.417 | 0.0 | 93.08 Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.18 Comm | 0.50439 | 0.50439 | 0.50439 | 0.0 | 1.78 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.07 Modify | 0.0020835 | 0.0020835 | 0.0020835 | 0.0 | 0.01 Other | | 1.385 | | | 4.88 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: 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 = 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 : 1398567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398567 -212.0965 -212.0965 2.2651212 -2.6328489 1.6811 7.7471126 -212.0965 0 1398600 -212.09651 -212.09651 -0.41923191 -0.66918839 -0.54896522 -0.039542131 -212.09651 0 1398700 -212.09651 -212.09651 -0.12660056 -0.26611428 -0.18550567 0.071818274 -212.09651 0 1398800 -212.09651 -212.09651 0.0032339413 0.0063187423 -0.0098707046 0.013253786 -212.09651 0 1398900 -212.09651 -212.09651 0.0015610319 0.0070458281 -0.00098580746 -0.0013769249 -212.09651 0 1399000 -212.09651 -212.09651 -0.00011954236 -0.00014767894 -0.00013165267 -7.9295484e-05 -212.09651 0 1399100 -212.09651 -212.09651 -1.386457e-06 -3.3727127e-07 -2.0382319e-06 -1.7838678e-06 -212.09651 0 1399200 -212.09651 -212.09651 1.5863321e-09 -1.8497741e-10 1.8768187e-09 3.067155e-09 -212.09651 0 1399300 -212.09651 -212.09651 1.9942496e-09 2.8630571e-10 3.0772679e-09 2.6191752e-09 -212.09651 0 1399400 -212.09651 -212.09651 6.3671531e-10 -5.8209025e-10 9.8279657e-10 1.5094396e-09 -212.09651 0 1399467 -212.09651 -212.09651 1.3458716e-09 3.1034025e-09 1.0318563e-09 -9.7644065e-11 -212.09651 0 Loop time of 27.2799 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.096504772 -212.096513791 -212.096513791 Force two-norm initial, final = 0.0270766 1.03527e-11 Force max component initial, final = 0.0242873 9.72945e-12 Final line search alpha, max atom move = 1 9.72945e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.541 | 25.541 | 25.541 | 0.0 | 93.62 Neigh | 0.005769 | 0.005769 | 0.005769 | 0.0 | 0.02 Comm | 0.4276 | 0.4276 | 0.4276 | 0.0 | 1.57 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.01 Other | | 1.303 | | | 4.78 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399467 -212.10426 -212.10426 -5.0574013 9.2516341 -5.2573997 -19.166438 -212.10426 0 1399500 -212.10429 -212.10429 1.1012727 0.21955993 3.333515 -0.2492569 -212.10429 0 1399600 -212.10429 -212.10429 0.012429114 0.025997214 0.0062237861 0.0050663435 -212.10429 0 1399700 -212.10429 -212.10429 -0.00049905197 0.0018124687 3.8603188e-05 -0.0033482278 -212.10429 0 1399800 -212.10429 -212.10429 -0.0002468621 0.0019135034 -0.0011122655 -0.0015418243 -212.10429 0 1399900 -212.10429 -212.10429 -3.5314701e-08 -2.1719749e-07 1.6082161e-07 -4.9568225e-08 -212.10429 0 1400000 -212.10429 -212.10429 9.8512842e-09 3.4956776e-08 9.5263084e-09 -1.4929232e-08 -212.10429 0 1400100 -212.10429 -212.10429 6.1592197e-10 -1.6265971e-09 3.287645e-10 3.1455985e-09 -212.10429 0 1400200 -212.10429 -212.10429 2.0000787e-09 4.3706235e-09 9.8193442e-10 6.476783e-10 -212.10429 0 1400242 -212.10429 -212.10429 6.5154164e-10 1.1391485e-09 1.9676901e-10 6.1870741e-10 -212.10429 0 Loop time of 23.5584 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.104259786 -212.104293034 -212.104293034 Force two-norm initial, final = 0.0699839 4.19419e-12 Force max component initial, final = 0.060088 3.57107e-12 Final line search alpha, max atom move = 1 3.57107e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.144 | 22.144 | 22.144 | 0.0 | 93.99 Neigh | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.74 Comm | 0.23928 | 0.23928 | 0.23928 | 0.0 | 1.02 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.01 Other | | 0.9991 | | | 4.24 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: 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 = 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 : 1400242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400242 -212.12209 -212.12209 -7.5206405 29.60885 -10.728525 -41.442246 -212.12209 0 1400300 -212.12223 -212.12223 1.1401199 -4.6379478 4.1108861 3.9474214 -212.12223 0 1400400 -212.12224 -212.12224 0.6421275 0.29575327 1.5809343 0.04969496 -212.12224 0 1400500 -212.12224 -212.12224 0.013507231 0.14000667 -0.15560813 0.056123149 -212.12224 0 1400600 -212.12224 -212.12224 0.011274596 0.0099915628 0.052078334 -0.028246108 -212.12224 0 1400700 -212.12224 -212.12224 -0.035077562 -0.03432154 -0.10453627 0.03362512 -212.12224 0 1400800 -212.12224 -212.12224 0.019212948 0.083392757 0.04547616 -0.071230073 -212.12224 0 1400900 -212.12224 -212.12224 0.031337997 0.052117739 0.0006188449 0.041277408 -212.12224 0 1400929 -212.12224 -212.12224 9.0545286e-05 -0.00095220863 -0.00043999946 0.001663844 -212.12224 0 Loop time of 21.1915 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.122087809 -212.122241213 -212.122241213 Force two-norm initial, final = 0.165665 1.01001e-05 Force max component initial, final = 0.12992 5.21634e-06 Final line search alpha, max atom move = 1 5.21634e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.461 | 19.461 | 19.461 | 0.0 | 91.83 Neigh | 0.44742 | 0.44742 | 0.44742 | 0.0 | 2.11 Comm | 0.32162 | 0.32162 | 0.32162 | 0.0 | 1.52 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 0.9602 | | | 4.53 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: 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 = 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 : 1400929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400929 -212.14917 -212.14917 -11.91411 44.940783 -17.80901 -62.874105 -212.14917 0 1401000 -212.14951 -212.14951 -0.89142754 2.0000212 -4.2545579 -0.41974592 -212.14951 0 1401100 -212.14952 -212.14952 0.10754214 0.023580996 0.048110966 0.25093445 -212.14952 0 1401200 -212.14952 -212.14952 -0.074313282 -0.099546222 -0.098283462 -0.025110164 -212.14952 0 1401300 -212.14952 -212.14952 0.060265032 0.067110509 0.044902412 0.068782175 -212.14952 0 1401400 -212.14952 -212.14952 -0.0021119848 -0.0079726495 0.0044812324 -0.0028445372 -212.14952 0 1401500 -212.14952 -212.14952 -4.6547023e-05 0.00018044505 -0.00030418675 -1.5899363e-05 -212.14952 0 1401587 -212.14952 -212.14952 2.256585e-06 3.7927866e-06 1.4693491e-06 1.5076192e-06 -212.14952 0 Loop time of 20.4722 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.149169706 -212.149521999 -212.149521999 Force two-norm initial, final = 0.252303 1.86099e-08 Force max component initial, final = 0.197096 1.18866e-08 Final line search alpha, max atom move = 1 1.18866e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.898 | 18.898 | 18.898 | 0.0 | 92.31 Neigh | 0.42643 | 0.42643 | 0.42643 | 0.0 | 2.08 Comm | 0.41429 | 0.41429 | 0.41429 | 0.0 | 2.02 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.017743 | 0.017743 | 0.017743 | 0.0 | 0.09 Other | | 0.7151 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1401587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401587 -212.18406 -212.18406 -15.95704 60.763045 -24.031676 -84.602489 -212.18406 0 1401600 -212.18452 -212.18452 4.8263083 2.1286663 4.4018667 7.9483918 -212.18452 0 1401700 -212.18466 -212.18466 0.24630979 0.31984053 0.34893149 0.070157349 -212.18466 0 1401800 -212.18466 -212.18466 0.03102909 0.035327669 0.046534139 0.011225462 -212.18466 0 1401900 -212.18466 -212.18466 0.0036169905 0.004854503 0.012640133 -0.0066436646 -212.18466 0 1402000 -212.18466 -212.18466 0.00061466865 0.0030616647 -0.0033081724 0.0020905137 -212.18466 0 1402100 -212.18466 -212.18466 1.0969604e-05 3.8887562e-05 -2.5978539e-05 1.9999791e-05 -212.18466 0 1402200 -212.18466 -212.18466 9.4708777e-09 -2.1419366e-07 -3.7019016e-07 6.1279645e-07 -212.18466 0 1402256 -212.18466 -212.18466 -5.931395e-09 4.3478512e-08 -6.8232101e-08 6.9594042e-09 -212.18466 0 Loop time of 20.8123 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 = -212.184056221 -212.18466161 -212.18466161 Force two-norm initial, final = 0.339587 2.56541e-10 Force max component initial, final = 0.265186 2.13874e-10 Final line search alpha, max atom move = 1 2.13874e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.091 | 19.091 | 19.091 | 0.0 | 91.73 Neigh | 0.41377 | 0.41377 | 0.41377 | 0.0 | 1.99 Comm | 0.23489 | 0.23489 | 0.23489 | 0.0 | 1.13 Output | 0.020669 | 0.020669 | 0.020669 | 0.0 | 0.10 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.01 Other | | 1.051 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1402256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402256 -212.22478 -212.22478 -17.904916 71.061306 -28.465239 -96.310814 -212.22478 0 1402300 -212.22556 -212.22556 0.75615715 0.81071972 0.69386918 0.76388255 -212.22556 0 1402400 -212.2256 -212.2256 -0.13505078 -0.65150688 -0.58700416 0.8333587 -212.2256 0 1402500 -212.2256 -212.2256 0.21341979 0.1072998 0.23858523 0.29437433 -212.2256 0 1402600 -212.22561 -212.22561 -0.13139398 0.065882208 -0.27335427 -0.18670988 -212.22561 0 1402700 -212.22561 -212.22561 -0.0050285838 0.02451787 -0.0618821 0.022278479 -212.22561 0 1402800 -212.22561 -212.22561 0.030557728 -0.01899373 0.094360778 0.016306136 -212.22561 0 1402900 -212.22561 -212.22561 0.020224673 0.024773272 0.032545424 0.0033553229 -212.22561 0 1403000 -212.22561 -212.22561 0.00099940348 0.0018009945 0.0017098634 -0.00051264744 -212.22561 0 1403100 -212.22561 -212.22561 5.8954021e-06 -2.0520117e-05 -2.3335569e-05 6.1541892e-05 -212.22561 0 1403200 -212.22561 -212.22561 1.1486425e-09 -2.920342e-09 3.7098189e-09 2.6564505e-09 -212.22561 0 1403241 -212.22561 -212.22561 3.6985034e-10 6.8775178e-10 1.1920031e-09 -7.7020383e-10 -212.22561 0 Loop time of 30.5713 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.224783736 -212.225606091 -212.225606091 Force two-norm initial, final = 0.390865 9.68911e-12 Force max component initial, final = 0.301851 3.73594e-12 Final line search alpha, max atom move = 1 3.73594e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.179 | 28.179 | 28.179 | 0.0 | 92.18 Neigh | 0.6487 | 0.6487 | 0.6487 | 0.0 | 2.12 Comm | 0.50175 | 0.50175 | 0.50175 | 0.0 | 1.64 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0022066 | 0.0022066 | 0.0022066 | 0.0 | 0.01 Other | | 1.239 | | | 4.05 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: 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 = 72 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 : 1403241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403241 -212.26873 -212.26873 -17.161543 80.676445 -32.870542 -99.290533 -212.26873 0 1403300 -212.26963 -212.26963 -1.6149135 -0.24788879 -2.4930927 -2.1037591 -212.26963 0 1403400 -212.26967 -212.26967 0.3734632 0.30733898 0.35889151 0.45415913 -212.26967 0 1403500 -212.26967 -212.26967 -0.4136845 -0.54549279 -0.042828358 -0.65273235 -212.26967 0 1403600 -212.26967 -212.26967 0.00056705811 0.004426773 -0.0064075805 0.0036819818 -212.26967 0 1403700 -212.26967 -212.26967 -0.05191858 -0.31541618 0.10125747 0.058402975 -212.26967 0 1403800 -212.26967 -212.26967 0.014229619 -0.0031627392 0.042442817 0.0034087796 -212.26967 0 1403900 -212.26967 -212.26967 -0.013660194 0.0050901697 -0.0099068074 -0.036163943 -212.26967 0 1404000 -212.26967 -212.26967 0.00014846448 0.00018014085 0.00017938349 8.5869087e-05 -212.26967 0 1404100 -212.26967 -212.26967 -1.1392062e-07 6.1044538e-07 5.3587864e-07 -1.4880859e-06 -212.26967 0 1404200 -212.26967 -212.26967 1.4153522e-08 2.0949264e-08 -3.9526652e-09 2.5463967e-08 -212.26967 0 1404289 -212.26967 -212.26967 4.3361976e-10 1.3289369e-09 -4.2065376e-11 1.3987789e-11 -212.26967 0 Loop time of 32.5272 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.26872625 -212.269671504 -212.269671504 Force two-norm initial, final = 0.419546 5.7478e-12 Force max component initial, final = 0.311148 4.16258e-12 Final line search alpha, max atom move = 1 4.16258e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.091 | 30.091 | 30.091 | 0.0 | 92.51 Neigh | 0.47576 | 0.47576 | 0.47576 | 0.0 | 1.46 Comm | 0.46683 | 0.46683 | 0.46683 | 0.0 | 1.44 Output | 0.020799 | 0.020799 | 0.020799 | 0.0 | 0.06 Modify | 0.043468 | 0.043468 | 0.043468 | 0.0 | 0.13 Other | | 1.429 | | | 4.39 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: 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 = 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 : 1404289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404289 -212.31253 -212.31253 -18.476523 81.331715 -35.164829 -101.59645 -212.31253 0 1404300 -212.31326 -212.31326 6.0656087 14.821514 9.640336 -6.2650234 -212.31326 0 1404400 -212.3135 -212.3135 -0.56506905 0.080414736 -0.64417441 -1.1314475 -212.3135 0 1404500 -212.3135 -212.3135 0.27395378 0.55878914 1.2966663 -1.0335941 -212.3135 0 1404600 -212.3135 -212.3135 -0.10806355 0.21621851 -0.15912979 -0.38127936 -212.3135 0 1404700 -212.3135 -212.3135 0.00059614988 0.061059966 -0.032361331 -0.026910186 -212.3135 0 1404800 -212.3135 -212.3135 -0.0025537875 0.011962398 0.0015144057 -0.021138167 -212.3135 0 1404900 -212.3135 -212.3135 -0.0010909625 -0.0136478 -0.0024262761 0.012801189 -212.3135 0 1405000 -212.3135 -212.3135 0.0020945016 0.0020528187 0.0021509585 0.0020797276 -212.3135 0 1405093 -212.3135 -212.3135 -2.6424424e-05 0.00019545294 -0.00037148246 9.6756244e-05 -212.3135 0 Loop time of 25.3143 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 = -212.312530234 -212.3135033 -212.3135033 Force two-norm initial, final = 0.427826 1.3535e-06 Force max component initial, final = 0.31833 1.16401e-06 Final line search alpha, max atom move = 1 1.16401e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.682 | 22.682 | 22.682 | 0.0 | 89.60 Neigh | 1.1587 | 1.1587 | 1.1587 | 0.0 | 4.58 Comm | 0.51546 | 0.51546 | 0.51546 | 0.0 | 2.04 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0020826 | 0.0020826 | 0.0020826 | 0.0 | 0.01 Other | | 0.9561 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 96 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 : 1405093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405093 -212.3524 -212.3524 -15.121997 77.712605 -36.173677 -86.90492 -212.3524 0 1405100 -212.35292 -212.35292 3.2681749 5.1251953 3.9732262 0.70610313 -212.35292 0 1405200 -212.3532 -212.3532 0.10502365 -0.027278994 0.11532634 0.22702361 -212.3532 0 1405300 -212.3532 -212.3532 -0.26089512 -0.46938971 0.05290676 -0.36620241 -212.3532 0 1405400 -212.35321 -212.35321 0.0043913331 0.00076856601 -0.0042304986 0.016635932 -212.35321 0 1405500 -212.35321 -212.35321 0.0040229373 0.026899458 0.024497351 -0.039327997 -212.35321 0 1405600 -212.35321 -212.35321 0.0038849509 0.010110462 -0.0023792276 0.0039236187 -212.35321 0 1405700 -212.35321 -212.35321 4.7847094e-05 4.7582363e-05 4.0900001e-05 5.5058917e-05 -212.35321 0 1405800 -212.35321 -212.35321 -1.1298237e-06 -1.2666713e-06 -1.2788918e-06 -8.4390815e-07 -212.35321 0 1405900 -212.35321 -212.35321 -4.0109323e-08 -1.3882283e-07 -2.4322562e-09 2.0927119e-08 -212.35321 0 1405986 -212.35321 -212.35321 -8.0497658e-09 7.823874e-09 -4.1131826e-08 9.1586545e-09 -212.35321 0 Loop time of 27.7037 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.352403938 -212.353205143 -212.353205143 Force two-norm initial, final = 0.387344 1.34783e-10 Force max component initial, final = 0.272258 1.28868e-10 Final line search alpha, max atom move = 1 1.28868e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.641 | 25.641 | 25.641 | 0.0 | 92.55 Neigh | 0.45307 | 0.45307 | 0.45307 | 0.0 | 1.64 Comm | 0.51869 | 0.51869 | 0.51869 | 0.0 | 1.87 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0023327 | 0.0023327 | 0.0023327 | 0.0 | 0.01 Other | | 1.088 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1405986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405986 -212.38396 -212.38396 -11.493318 70.911107 -35.370081 -70.020979 -212.38396 0 1406000 -212.38436 -212.38436 -1.3207063 -2.918334 2.089703 -3.1334881 -212.38436 0 1406100 -212.38447 -212.38447 -1.3160047 -1.7332809 -0.87042414 -1.3443091 -212.38447 0 1406200 -212.38447 -212.38447 -0.30025251 -0.26762206 -0.45443458 -0.17870088 -212.38447 0 1406300 -212.38448 -212.38448 -0.38724278 -0.19214703 -0.42968573 -0.53989559 -212.38448 0 1406400 -212.38448 -212.38448 -0.77173502 -1.6042448 0.34997651 -1.0609367 -212.38448 0 1406500 -212.38448 -212.38448 -0.052134426 0.016998831 -0.023538128 -0.14986398 -212.38448 0 1406600 -212.38448 -212.38448 0.057262149 0.057201302 0.011071601 0.10351354 -212.38448 0 1406700 -212.38448 -212.38448 0.0022721126 -0.006180693 -0.00033971399 0.013336745 -212.38448 0 1406800 -212.38448 -212.38448 -0.00019525108 -0.00044200627 0.00013903808 -0.00028278507 -212.38448 0 1406900 -212.38448 -212.38448 6.7726133e-08 -8.1364758e-06 -1.1549587e-05 1.9889241e-05 -212.38448 0 1407000 -212.38448 -212.38448 1.8613388e-08 -1.1882993e-07 2.0274256e-07 -2.807246e-08 -212.38448 0 1407100 -212.38448 -212.38448 -9.9969197e-10 -1.611525e-07 -2.0303727e-07 3.611907e-07 -212.38448 0 1407200 -212.38448 -212.38448 3.6357614e-09 4.0795199e-09 7.7444425e-09 -9.1667828e-10 -212.38448 0 1407300 -212.38448 -212.38448 6.3941987e-09 7.8352768e-09 8.1728883e-09 3.174431e-09 -212.38448 0 1407369 -212.38448 -212.38448 2.8618136e-10 7.4433475e-11 1.7090358e-10 6.1320703e-10 -212.38448 0 Loop time of 42.4804 on 1 procs for 1383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.383961578 -212.384479912 -212.384479912 Force two-norm initial, final = 0.334856 2.54287e-12 Force max component initial, final = 0.222125 1.92108e-12 Final line search alpha, max atom move = 1 1.92108e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.495 | 39.495 | 39.495 | 0.0 | 92.97 Neigh | 0.40467 | 0.40467 | 0.40467 | 0.0 | 0.95 Comm | 0.70148 | 0.70148 | 0.70148 | 0.0 | 1.65 Output | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.00 Modify | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.01 Other | | 1.875 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1407369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407369 -212.40317 -212.40317 -8.2005575 55.091942 -34.047424 -45.64619 -212.40317 0 1407400 -212.40336 -212.40336 -3.0481011 0.2239432 -3.478508 -5.8897385 -212.40336 0 1407500 -212.40339 -212.40339 -0.025383247 -0.54598597 0.72515412 -0.25531788 -212.40339 0 1407600 -212.40339 -212.40339 0.060297716 -0.24747778 0.22168816 0.20668277 -212.40339 0 1407700 -212.40339 -212.40339 0.017964155 -0.56303406 0.29098839 0.32593814 -212.40339 0 1407800 -212.40339 -212.40339 0.020559053 0.023583426 0.017251276 0.020842455 -212.40339 0 1407900 -212.40339 -212.40339 0.0027804046 -0.0011940084 0.0035798809 0.0059553414 -212.40339 0 1408000 -212.40339 -212.40339 -0.0003338649 -0.00015816303 -0.0013556888 0.00051225714 -212.40339 0 1408100 -212.40339 -212.40339 1.6785024e-06 -5.9207018e-05 -5.7236026e-05 0.00012147855 -212.40339 0 1408124 -212.40339 -212.40339 -3.0858993e-07 1.5724274e-05 -1.759505e-05 9.4500619e-07 -212.40339 0 Loop time of 23.5531 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 = -212.403165779 -212.403390796 -212.403390796 Force two-norm initial, final = 0.250066 2.73351e-07 Force max component initial, final = 0.172558 7.05457e-08 Final line search alpha, max atom move = 0.5 3.52729e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.614 | 21.614 | 21.614 | 0.0 | 91.77 Neigh | 0.61495 | 0.61495 | 0.61495 | 0.0 | 2.61 Comm | 0.33317 | 0.33317 | 0.33317 | 0.0 | 1.41 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.01 Other | | 0.9887 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 66 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 : 1408124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408124 -212.40697 -212.40697 2.0692158 38.069889 -29.133856 -2.7283857 -212.40697 0 1408200 -212.407 -212.407 0.27437629 -0.18475778 0.14488661 0.86300003 -212.407 0 1408300 -212.407 -212.407 0.24797709 0.13120168 -0.045673854 0.65840344 -212.407 0 1408400 -212.40701 -212.40701 0.25195399 -0.12404482 0.4458222 0.4340846 -212.40701 0 1408500 -212.40701 -212.40701 -0.44597806 -0.62205442 -0.15155957 -0.5643202 -212.40701 0 1408600 -212.40701 -212.40701 -0.10503143 -0.011725633 -0.11943907 -0.1839296 -212.40701 0 1408700 -212.40701 -212.40701 -0.0060097257 -0.01155191 0.0054389497 -0.011916216 -212.40701 0 1408800 -212.40701 -212.40701 -0.00056767884 -0.00044697434 -0.00082887458 -0.00042718761 -212.40701 0 1408873 -212.40701 -212.40701 1.1244884e-05 -0.00021765487 0.00023447926 1.691026e-05 -212.40701 0 Loop time of 23.6189 on 1 procs for 749 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 = -212.406971114 -212.407006081 -212.407006081 Force two-norm initial, final = 0.150679 1.22e-06 Force max component initial, final = 0.119235 7.345e-07 Final line search alpha, max atom move = 1 7.345e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 94.76 Neigh | 0.002799 | 0.002799 | 0.002799 | 0.0 | 0.01 Comm | 0.2952 | 0.2952 | 0.2952 | 0.0 | 1.25 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.022343 | 0.022343 | 0.022343 | 0.0 | 0.09 Other | | 0.9158 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1408873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408873 -212.39352 -212.39352 5.0569767 11.536623 -25.410138 29.044445 -212.39352 0 1408900 -212.39361 -212.39361 -3.1795779 -4.3148973 -3.8925615 -1.3312748 -212.39361 0 1409000 -212.39362 -212.39362 0.0067109133 0.03199945 0.10021855 -0.11208526 -212.39362 0 1409100 -212.39362 -212.39362 0.073015374 -0.045310881 0.047908036 0.21644897 -212.39362 0 1409200 -212.39362 -212.39362 0.02794837 0.033563057 0.023822364 0.026459688 -212.39362 0 1409300 -212.39362 -212.39362 -6.6117404e-05 -0.00074238522 0.0005322521 1.1780909e-05 -212.39362 0 1409400 -212.39362 -212.39362 4.0965618e-08 -2.0620555e-07 2.9125249e-07 3.7849907e-08 -212.39362 0 1409500 -212.39362 -212.39362 1.533415e-08 2.6334646e-08 4.2367345e-08 -2.2699542e-08 -212.39362 0 1409600 -212.39362 -212.39362 -5.2902291e-10 -1.0610816e-09 -1.1824861e-09 6.5649891e-10 -212.39362 0 1409700 -212.39362 -212.39362 -2.5233722e-09 -4.617048e-09 2.1072655e-09 -5.0603342e-09 -212.39362 0 1409774 -212.39362 -212.39362 2.3590848e-10 7.5607119e-10 2.1570002e-10 -2.6404576e-10 -212.39362 0 Loop time of 29.4256 on 1 procs for 901 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.393521701 -212.393618952 -212.393618952 Force two-norm initial, final = 0.128095 2.86813e-12 Force max component initial, final = 0.090968 2.368e-12 Final line search alpha, max atom move = 1 2.368e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.704 | 27.704 | 27.704 | 0.0 | 94.15 Neigh | 0.20404 | 0.20404 | 0.20404 | 0.0 | 0.69 Comm | 0.32846 | 0.32846 | 0.32846 | 0.0 | 1.12 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.003438 | 0.003438 | 0.003438 | 0.0 | 0.01 Other | | 1.185 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1409774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409774 -212.36325 -212.36325 15.663257 -11.24434 -17.547902 75.782013 -212.36325 0 1409800 -212.36368 -212.36368 -0.5398616 0.19732196 -1.8201697 0.0032629406 -212.36368 0 1409900 -212.36372 -212.36372 -0.080307189 0.10107201 0.029240143 -0.37123372 -212.36372 0 1410000 -212.36372 -212.36372 0.064919629 0.30907684 0.03330501 -0.14762296 -212.36372 0 1410100 -212.36372 -212.36372 0.24750609 0.24776403 0.38045279 0.11430146 -212.36372 0 1410200 -212.36372 -212.36372 -0.011498438 -0.029487199 -0.12702702 0.12201891 -212.36372 0 1410300 -212.36372 -212.36372 0.005457256 0.031640702 0.0045664962 -0.01983543 -212.36372 0 1410394 -212.36372 -212.36372 -0.0073188594 -0.0069382888 -0.0093499069 -0.0056683825 -212.36372 0 Loop time of 19.6564 on 1 procs for 620 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.363248592 -212.363717119 -212.363717119 Force two-norm initial, final = 0.250919 4.97591e-05 Force max component initial, final = 0.237359 2.92893e-05 Final line search alpha, max atom move = 1 2.92893e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.343 | 18.343 | 18.343 | 0.0 | 93.32 Neigh | 0.2807 | 0.2807 | 0.2807 | 0.0 | 1.43 Comm | 0.43253 | 0.43253 | 0.43253 | 0.0 | 2.20 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.01 Other | | 0.5987 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1410394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410394 -212.31831 -212.31831 20.935841 -32.425479 -12.403519 107.63652 -212.31831 0 1410400 -212.31893 -212.31893 0.3480056 -1.5416158 0.52604789 2.0595847 -212.31893 0 1410500 -212.31928 -212.31928 0.87211066 -0.097879197 0.050369109 2.6638421 -212.31928 0 1410600 -212.3193 -212.3193 0.09013875 -0.034013341 0.17490953 0.12952006 -212.3193 0 1410700 -212.3193 -212.3193 0.17818148 0.10750956 0.16448337 0.26255152 -212.3193 0 1410800 -212.3193 -212.3193 0.031125177 0.031499464 0.041158462 0.020717604 -212.3193 0 1410852 -212.3193 -212.3193 0.0033527735 0.0016829195 0.0023170696 0.0060583315 -212.3193 0 Loop time of 14.6662 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 = -212.318306079 -212.31929581 -212.31929581 Force two-norm initial, final = 0.361527 2.1055e-05 Force max component initial, final = 0.337165 1.89742e-05 Final line search alpha, max atom move = 1 1.89742e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.044 | 13.044 | 13.044 | 0.0 | 88.94 Neigh | 0.62571 | 0.62571 | 0.62571 | 0.0 | 4.27 Comm | 0.30852 | 0.30852 | 0.30852 | 0.0 | 2.10 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.6866 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1410852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410852 -212.26228 -212.26228 26.014775 -51.384406 -7.3189613 136.74769 -212.26228 0 1410900 -212.26372 -212.26372 -17.971483 -31.444736 -3.3255151 -19.144199 -212.26372 0 1411000 -212.26382 -212.26382 -0.59088258 -0.89374412 -0.65359206 -0.22531156 -212.26382 0 1411100 -212.26382 -212.26382 -0.2503689 -0.52674874 -0.4050561 0.18069814 -212.26382 0 1411200 -212.26382 -212.26382 0.28283406 0.20652046 0.28111688 0.36086484 -212.26382 0 1411300 -212.26382 -212.26382 -0.011776045 -0.01326492 -0.014094937 -0.007968277 -212.26382 0 1411359 -212.26382 -212.26382 0.0033366447 0.0018707342 0.0060623263 0.0020768735 -212.26382 0 Loop time of 16.2804 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 = -212.262280546 -212.263822273 -212.263822273 Force two-norm initial, final = 0.467116 2.99379e-05 Force max component initial, final = 0.428413 1.8995e-05 Final line search alpha, max atom move = 1 1.8995e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.576 | 14.576 | 14.576 | 0.0 | 89.53 Neigh | 0.81308 | 0.81308 | 0.81308 | 0.0 | 4.99 Comm | 0.30587 | 0.30587 | 0.30587 | 0.0 | 1.88 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 0.5835 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1411359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411359 -212.19946 -212.19946 28.572712 -64.331926 -3.3536996 153.40376 -212.19946 0 1411400 -212.20129 -212.20129 -0.89586369 -0.31739411 2.9690538 -5.3392508 -212.20129 0 1411500 -212.2014 -212.2014 2.2998285 0.92675292 0.80901781 5.1637147 -212.2014 0 1411600 -212.20141 -212.20141 0.11272527 -0.50518749 0.73846866 0.10489463 -212.20141 0 1411700 -212.20141 -212.20141 -0.39412941 0.1128877 -0.43998373 -0.85529221 -212.20141 0 1411800 -212.20141 -212.20141 0.089044976 -0.019764613 0.058954616 0.22794493 -212.20141 0 1411900 -212.20141 -212.20141 0.003525658 0.052867273 -0.0034546932 -0.038835606 -212.20141 0 1412000 -212.20141 -212.20141 0.0024154105 0.024809721 0.028966319 -0.046529808 -212.20141 0 1412100 -212.20141 -212.20141 0.032578715 -0.036491921 0.056147275 0.078080791 -212.20141 0 1412200 -212.20141 -212.20141 -2.4305448e-05 1.5648641e-05 2.5259553e-05 -0.00011382454 -212.20141 0 1412300 -212.20141 -212.20141 -2.2363555e-06 1.912416e-05 -5.7457092e-05 3.1623866e-05 -212.20141 0 1412400 -212.20141 -212.20141 1.2842147e-07 2.2169064e-07 4.0270895e-07 -2.3913517e-07 -212.20141 0 1412500 -212.20141 -212.20141 3.1116215e-09 -3.8732283e-08 4.2629572e-08 5.4375762e-09 -212.20141 0 1412600 -212.20141 -212.20141 1.0771845e-08 3.6203411e-09 1.8224648e-08 1.0470547e-08 -212.20141 0 1412629 -212.20141 -212.20141 3.2116498e-09 4.4131599e-09 4.5915129e-09 6.3027673e-10 -212.20141 0 Loop time of 39.2888 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 = -212.199463533 -212.201407314 -212.201407314 Force two-norm initial, final = 0.531285 2.04303e-11 Force max component initial, final = 0.480676 1.43889e-11 Final line search alpha, max atom move = 1 1.43889e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.393 | 36.393 | 36.393 | 0.0 | 92.63 Neigh | 0.77454 | 0.77454 | 0.77454 | 0.0 | 1.97 Comm | 0.61088 | 0.61088 | 0.61088 | 0.0 | 1.55 Output | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.00 Modify | 0.0031972 | 0.0031972 | 0.0031972 | 0.0 | 0.01 Other | | 1.507 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1412629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412629 -212.13417 -212.13417 25.750491 -78.008052 -1.696152 156.95568 -212.13417 0 1412700 -212.13619 -212.13619 -0.66710473 0.15185144 -0.91220756 -1.2409581 -212.13619 0 1412800 -212.13623 -212.13623 0.32931918 0.75320237 -0.56967677 0.80443195 -212.13623 0 1412900 -212.13623 -212.13623 -0.38843661 -0.17518545 -0.33962294 -0.65050144 -212.13623 0 1413000 -212.13623 -212.13623 -0.62919191 -0.47349943 -0.62757174 -0.78650457 -212.13623 0 1413100 -212.13623 -212.13623 -0.0017341488 -0.0048957332 0.010533457 -0.01084017 -212.13623 0 1413200 -212.13623 -212.13623 0.01311672 0.019481064 0.011465571 0.0084035251 -212.13623 0 1413300 -212.13623 -212.13623 -1.7830483e-05 0.00021996059 -5.838883e-05 -0.00021506321 -212.13623 0 1413400 -212.13623 -212.13623 8.4555733e-08 7.5627526e-08 8.8553952e-08 8.948572e-08 -212.13623 0 1413500 -212.13623 -212.13623 3.8560574e-09 8.2291588e-09 -5.0244247e-09 8.363438e-09 -212.13623 0 1413521 -212.13623 -212.13623 -5.2345426e-09 -4.0028172e-09 -3.3378041e-09 -8.3630064e-09 -212.13623 0 Loop time of 28.2114 on 1 procs for 892 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.134167779 -212.136233113 -212.136233113 Force two-norm initial, final = 0.559634 3.12359e-11 Force max component initial, final = 0.491903 2.62041e-11 Final line search alpha, max atom move = 1 2.62041e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.812 | 25.812 | 25.812 | 0.0 | 91.49 Neigh | 0.74836 | 0.74836 | 0.74836 | 0.0 | 2.65 Comm | 0.50267 | 0.50267 | 0.50267 | 0.0 | 1.78 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.01 Other | | 1.146 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1413521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413521 -212.16611 -212.16611 -13.840411 2.1419979 29.806253 -73.469483 -212.16611 0 1413600 -212.16653 -212.16653 -2.416472 0.77630332 -2.410997 -5.6147222 -212.16653 0 1413700 -212.16654 -212.16654 0.96670211 0.79810004 1.3949808 0.70702549 -212.16654 0 1413800 -212.16655 -212.16655 -0.041327635 0.0055790583 -0.06202023 -0.067541734 -212.16655 0 1413900 -212.16655 -212.16655 -0.00062844159 -0.007958636 0.0077673451 -0.0016940339 -212.16655 0 1414000 -212.16655 -212.16655 0.00046047453 -0.0027847946 0.0032926363 0.00087358189 -212.16655 0 1414100 -212.16655 -212.16655 6.8206184e-06 -3.0468142e-05 -5.7015007e-06 5.6631497e-05 -212.16655 0 1414200 -212.16655 -212.16655 1.3318326e-07 1.6026855e-07 -1.6716336e-07 4.0644459e-07 -212.16655 0 1414300 -212.16655 -212.16655 -2.0695043e-09 4.981753e-09 -6.6014756e-09 -4.5887904e-09 -212.16655 0 1414393 -212.16655 -212.16655 2.6912662e-10 3.0313051e-10 -4.0420735e-10 9.0845669e-10 -212.16655 0 Loop time of 28.1352 on 1 procs for 872 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.16610703 -212.166547719 -212.166547719 Force two-norm initial, final = 0.253216 3.74086e-12 Force max component initial, final = 0.230299 2.84793e-12 Final line search alpha, max atom move = 1 2.84793e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.872 | 25.872 | 25.872 | 0.0 | 91.96 Neigh | 0.69282 | 0.69282 | 0.69282 | 0.0 | 2.46 Comm | 0.33289 | 0.33289 | 0.33289 | 0.0 | 1.18 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.01 Other | | 1.235 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1414393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414393 -212.10386 -212.10386 24.652317 -80.568796 8.5398992 145.98585 -212.10386 0 1414400 -212.10505 -212.10505 -4.9197382 -11.348591 -5.6291908 2.2185671 -212.10505 0 1414500 -212.10564 -212.10564 0.6284983 0.625751 0.61526403 0.64447989 -212.10564 0 1414600 -212.10565 -212.10565 -0.10025862 -0.05291624 -0.18984007 -0.058019547 -212.10565 0 1414700 -212.10565 -212.10565 -0.067915508 -0.017458577 -0.14326205 -0.043025896 -212.10565 0 1414800 -212.10565 -212.10565 0.016426652 0.023905518 0.047264331 -0.021889893 -212.10565 0 1414900 -212.10565 -212.10565 0.0063654694 -9.2310704e-05 0.012593237 0.0065954822 -212.10565 0 1415000 -212.10565 -212.10565 1.6117249e-05 3.0711998e-06 1.8724134e-05 2.6556412e-05 -212.10565 0 1415100 -212.10565 -212.10565 1.0161259e-06 1.0749519e-06 9.5214276e-07 1.0212831e-06 -212.10565 0 1415200 -212.10565 -212.10565 -1.6114003e-09 -2.7016607e-09 -1.0442767e-09 -1.0882636e-09 -212.10565 0 1415262 -212.10565 -212.10565 2.2668612e-10 1.3665527e-09 5.3257544e-09 -6.0122487e-09 -212.10565 0 Loop time of 26.9258 on 1 procs for 869 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 = -212.10386176 -212.105653397 -212.105653397 Force two-norm initial, final = 0.532765 2.7006e-11 Force max component initial, final = 0.457565 1.88408e-11 Final line search alpha, max atom move = 1 1.88408e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.835 | 24.835 | 24.835 | 0.0 | 92.23 Neigh | 0.61016 | 0.61016 | 0.61016 | 0.0 | 2.27 Comm | 0.40736 | 0.40736 | 0.40736 | 0.0 | 1.51 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.01 Other | | 1.071 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1415262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415262 -212.0468 -212.0468 24.718537 -77.137406 7.8176433 143.47537 -212.0468 0 1415300 -212.04831 -212.04831 9.0105956 16.591119 3.0283848 7.4122828 -212.04831 0 1415400 -212.0484 -212.0484 1.196524 1.1809893 4.5222331 -2.1136503 -212.0484 0 1415500 -212.04841 -212.04841 -0.21778027 0.12681688 -0.42842752 -0.35173017 -212.04841 0 1415600 -212.04841 -212.04841 0.033826549 -0.022827384 0.13117109 -0.0068640598 -212.04841 0 1415700 -212.04841 -212.04841 -0.014343387 -0.0051877586 -0.013192412 -0.024649991 -212.04841 0 1415793 -212.04841 -212.04841 -0.00011010093 -0.00010119914 -0.00010837303 -0.00012073062 -212.04841 0 Loop time of 16.8956 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 = -212.046801054 -212.048405593 -212.048405593 Force two-norm initial, final = 0.519892 7.09221e-07 Force max component initial, final = 0.449781 3.78414e-07 Final line search alpha, max atom move = 1 3.78414e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.168 | 15.168 | 15.168 | 0.0 | 89.78 Neigh | 0.73075 | 0.73075 | 0.73075 | 0.0 | 4.33 Comm | 0.25607 | 0.25607 | 0.25607 | 0.0 | 1.52 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.01 Other | | 0.7392 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1415793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415793 -211.99626 -211.99626 20.782118 -72.104323 7.6270065 126.82367 -211.99626 0 1415800 -211.9971 -211.9971 -4.3373422 -11.379351 -2.6650572 1.0323813 -211.9971 0 1415900 -211.99751 -211.99751 -2.9177249 -1.926341 -1.8019328 -5.0249008 -211.99751 0 1416000 -211.99751 -211.99751 0.085849709 -0.013811491 0.20370891 0.067651713 -211.99751 0 1416100 -211.99751 -211.99751 0.046861607 0.14020872 -0.04730514 0.047681239 -211.99751 0 1416200 -211.99751 -211.99751 0.023959186 0.0082034072 0.043427793 0.020246359 -211.99751 0 1416300 -211.99751 -211.99751 -0.0096677151 -0.018458397 -0.012672706 0.0021279575 -211.99751 0 1416400 -211.99751 -211.99751 0.00089351771 0.0020771025 0.00013110648 0.00047234418 -211.99751 0 1416500 -211.99751 -211.99751 -5.478672e-07 -2.2626721e-07 -1.2136146e-06 -2.0371982e-07 -211.99751 0 1416600 -211.99751 -211.99751 3.6088431e-09 1.8041388e-08 3.7773843e-09 -1.0992243e-08 -211.99751 0 1416700 -211.99751 -211.99751 3.555657e-09 4.4968472e-09 8.0081211e-09 -1.8379972e-09 -211.99751 0 1416800 -211.99751 -211.99751 -3.5110028e-10 -4.7916801e-09 8.1981154e-09 -4.4597362e-09 -211.99751 0 1416885 -211.99751 -211.99751 9.6293955e-10 8.1908066e-10 1.7215344e-09 3.4820362e-10 -211.99751 0 Loop time of 33.7866 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 = -211.99626345 -211.997513979 -211.997513979 Force two-norm initial, final = 0.465626 8.06132e-12 Force max component initial, final = 0.397652 5.3982e-12 Final line search alpha, max atom move = 1 5.3982e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.336 | 31.336 | 31.336 | 0.0 | 92.75 Neigh | 0.59969 | 0.59969 | 0.59969 | 0.0 | 1.77 Comm | 0.5702 | 0.5702 | 0.5702 | 0.0 | 1.69 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.04311 | 0.04311 | 0.04311 | 0.0 | 0.13 Other | | 1.238 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416885 -211.95435 -211.95435 18.443027 -59.073597 7.9080289 106.49465 -211.95435 0 1416900 -211.95507 -211.95507 -3.1821994 -0.25135779 -5.959778 -3.3354625 -211.95507 0 1417000 -211.95523 -211.95523 0.035965215 0.15415027 -0.14328924 0.097034609 -211.95523 0 1417100 -211.95524 -211.95524 -0.021606381 -0.0094850896 -0.094291708 0.038957655 -211.95524 0 1417200 -211.95524 -211.95524 -0.0087556161 -0.010501305 0.010619142 -0.026384685 -211.95524 0 1417300 -211.95524 -211.95524 -0.00041293303 0.00096855461 0.0012827373 -0.003490091 -211.95524 0 1417400 -211.95524 -211.95524 -0.0054696616 -0.0040779476 -0.0036509545 -0.0086800828 -211.95524 0 1417500 -211.95524 -211.95524 -0.00079115921 0.0042644963 0.0017665147 -0.0084044886 -211.95524 0 1417503 -211.95524 -211.95524 -0.0037161188 -0.00024398617 -0.00065741035 -0.01024696 -211.95524 0 Loop time of 19.3389 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 = -211.954353359 -211.955242043 -211.955242043 Force two-norm initial, final = 0.388996 3.60667e-05 Force max component initial, final = 0.333966 3.21308e-05 Final line search alpha, max atom move = 1 3.21308e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.683 | 17.683 | 17.683 | 0.0 | 91.44 Neigh | 0.47753 | 0.47753 | 0.47753 | 0.0 | 2.47 Comm | 0.50923 | 0.50923 | 0.50923 | 0.0 | 2.63 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 0.6677 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1417503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417503 -211.92269 -211.92269 14.492259 -41.813202 5.7767293 79.513249 -211.92269 0 1417600 -211.92318 -211.92318 1.1284434 0.55471732 1.5887392 1.2418737 -211.92318 0 1417700 -211.92318 -211.92318 -0.31497388 -0.57264414 -0.49284688 0.12056939 -211.92318 0 1417800 -211.92318 -211.92318 0.88345817 1.0661675 0.89927133 0.68493565 -211.92318 0 1417900 -211.92319 -211.92319 -0.010498592 -0.031743883 -0.015613892 0.015861998 -211.92319 0 1418000 -211.92319 -211.92319 -0.021010568 -0.028875686 -0.0004019928 -0.033754027 -211.92319 0 1418100 -211.92319 -211.92319 -0.026165308 -0.023263364 -0.031248633 -0.023983927 -211.92319 0 1418200 -211.92319 -211.92319 -0.0025261381 0.0017114913 0.0012763416 -0.010566247 -211.92319 0 1418300 -211.92319 -211.92319 0.0066119418 0.0094228471 0.0092336812 0.0011792972 -211.92319 0 1418400 -211.92319 -211.92319 0.0081651912 0.011386281 0.011219244 0.0018900488 -211.92319 0 1418500 -211.92319 -211.92319 0.0082527611 0.01174615 0.011744868 0.0012672653 -211.92319 0 1418600 -211.92319 -211.92319 0.01003032 0.014309661 0.013635866 0.0021454342 -211.92319 0 1418700 -211.92319 -211.92319 0.00021742622 0.0008224905 0.00081731224 -0.00098752408 -211.92319 0 1418800 -211.92319 -211.92319 0.00033972738 0.00016659241 0.00026450801 0.0005880817 -211.92319 0 1418900 -211.92319 -211.92319 0.0003225333 0.000525658 0.00047731767 -3.5375776e-05 -211.92319 0 1419000 -211.92319 -211.92319 7.4766427e-07 3.4279421e-06 -3.201555e-06 2.0166058e-06 -211.92319 0 1419100 -211.92319 -211.92319 3.5185103e-07 6.2458448e-07 6.1623487e-08 3.6934511e-07 -211.92319 0 1419200 -211.92319 -211.92319 2.2829422e-10 -8.4986138e-10 2.8334568e-09 -1.2987127e-09 -211.92319 0 1419231 -211.92319 -211.92319 6.0334349e-09 1.245937e-09 6.3485579e-10 1.6219512e-08 -211.92319 0 Loop time of 53.2907 on 1 procs for 1728 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.922688796 -211.923185832 -211.923185832 Force two-norm initial, final = 0.287279 5.12529e-11 Force max component initial, final = 0.249392 5.08684e-11 Final line search alpha, max atom move = 1 5.08684e-11 Iterations, force evaluations = 1728 3455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.307 | 49.307 | 49.307 | 0.0 | 92.52 Neigh | 0.6227 | 0.6227 | 0.6227 | 0.0 | 1.17 Comm | 0.89336 | 0.89336 | 0.89336 | 0.0 | 1.68 Output | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.00 Modify | 0.024221 | 0.024221 | 0.024221 | 0.0 | 0.05 Other | | 2.443 | | | 4.58 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: 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 : 1419231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419231 -211.90209 -211.90209 8.2301839 -29.56157 3.6915473 50.560575 -211.90209 0 1419300 -211.9023 -211.9023 0.95232686 3.0520652 -1.4176811 1.2225965 -211.9023 0 1419400 -211.90231 -211.90231 -0.12879146 0.12624166 -0.029020732 -0.48359531 -211.90231 0 1419500 -211.90231 -211.90231 -0.0035653731 0.067454632 0.090937417 -0.16908817 -211.90231 0 1419600 -211.90231 -211.90231 0.17301451 0.1424577 0.55566841 -0.17908258 -211.90231 0 1419700 -211.90231 -211.90231 -0.0055262274 0.0022266495 -0.0007023263 -0.018103005 -211.90231 0 1419800 -211.90231 -211.90231 -2.2755971e-05 -7.7351447e-05 -8.9587977e-05 9.867151e-05 -211.90231 0 1419900 -211.90231 -211.90231 4.6435272e-05 5.3744028e-05 3.2182027e-05 5.3379763e-05 -211.90231 0 1420000 -211.90231 -211.90231 -1.0214718e-07 -2.2363486e-06 -1.846005e-06 3.775912e-06 -211.90231 0 1420048 -211.90231 -211.90231 4.2942056e-09 2.2500379e-08 -3.3253613e-09 -6.2924015e-09 -211.90231 0 Loop time of 25.3508 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.90208913 -211.902305975 -211.902305975 Force two-norm initial, final = 0.187323 7.92662e-11 Force max component initial, final = 0.1586 7.05918e-11 Final line search alpha, max atom move = 1 7.05918e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.84 | 23.84 | 23.84 | 0.0 | 94.04 Neigh | 0.3826 | 0.3826 | 0.3826 | 0.0 | 1.51 Comm | 0.286 | 0.286 | 0.286 | 0.0 | 1.13 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.01 Other | | 0.8404 | | | 3.32 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: 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 = 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 : 1420048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420048 -211.89318 -211.89318 4.4183912 -13.009952 3.1734513 23.091674 -211.89318 0 1420100 -211.89323 -211.89323 -0.032757748 0.16958086 -0.34176493 0.073910829 -211.89323 0 1420200 -211.89323 -211.89323 0.023999279 0.044009975 -0.02027857 0.048266432 -211.89323 0 1420300 -211.89323 -211.89323 -0.024585395 -0.086924992 0.0081288309 0.0050399762 -211.89323 0 1420400 -211.89323 -211.89323 0.00063168034 0.0026501763 0.00045300327 -0.0012081385 -211.89323 0 1420500 -211.89323 -211.89323 -0.0074668649 -0.0057243965 -0.010872044 -0.0058041544 -211.89323 0 1420600 -211.89323 -211.89323 -0.00096278354 0.0020140541 0.00054802127 -0.005450426 -211.89323 0 1420700 -211.89323 -211.89323 0.0020613983 0.0017810704 0.0034121224 0.00099100214 -211.89323 0 1420800 -211.89323 -211.89323 4.0464785e-05 -0.00057570527 -0.00029633708 0.00099343671 -211.89323 0 1420900 -211.89323 -211.89323 -4.9383803e-09 1.0757186e-08 -2.1500359e-08 -4.0719673e-09 -211.89323 0 1421000 -211.89323 -211.89323 -1.306147e-09 -1.0967005e-09 -1.0136395e-09 -1.8081009e-09 -211.89323 0 1421034 -211.89323 -211.89323 1.6456866e-09 2.5502822e-09 -6.3344595e-11 2.4501224e-09 -211.89323 0 Loop time of 30.1774 on 1 procs for 986 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 = -211.893182814 -211.893227492 -211.893227492 Force two-norm initial, final = 0.0852467 1.27979e-11 Force max component initial, final = 0.0724406 8.00107e-12 Final line search alpha, max atom move = 1 8.00107e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.364 | 28.364 | 28.364 | 0.0 | 93.99 Neigh | 0.066593 | 0.066593 | 0.066593 | 0.0 | 0.22 Comm | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.96 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.07 Other | | 1.436 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1421034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421034 -211.89623 -211.89623 -2.6118386 0.87072546 -0.82471614 -7.8815253 -211.89623 0 1421100 -211.89624 -211.89624 -0.073958685 0.28268515 -0.17798218 -0.32657903 -211.89624 0 1421200 -211.89624 -211.89624 0.0096482558 0.0048399658 0.015783033 0.0083217691 -211.89624 0 1421300 -211.89624 -211.89624 0.0083936788 0.0066704274 0.015081749 0.0034288603 -211.89624 0 1421400 -211.89624 -211.89624 -0.00023874991 -0.00015712316 0.0018028977 -0.0023620243 -211.89624 0 1421500 -211.89624 -211.89624 0.00013184801 6.1931768e-05 8.6082436e-06 0.00032500403 -211.89624 0 1421600 -211.89624 -211.89624 6.7804292e-09 6.6083166e-08 -4.0076189e-08 -5.6656899e-09 -211.89624 0 1421643 -211.89624 -211.89624 -1.1192838e-08 -1.0661912e-08 -7.2076521e-09 -1.570895e-08 -211.89624 0 Loop time of 19.4806 on 1 procs for 609 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.896226043 -211.896236416 -211.896236416 Force two-norm initial, final = 0.026094 7.54889e-11 Force max component initial, final = 0.024726 4.92822e-11 Final line search alpha, max atom move = 1 4.92822e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.182 | 18.182 | 18.182 | 0.0 | 93.33 Neigh | 0.094787 | 0.094787 | 0.094787 | 0.0 | 0.49 Comm | 0.23951 | 0.23951 | 0.23951 | 0.0 | 1.23 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.01 Other | | 0.9625 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1421643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421643 -211.91112 -211.91112 -6.4155461 17.107638 -2.0952117 -34.259065 -211.91112 0 1421700 -211.91122 -211.91122 0.29828887 0.40491427 0.78580847 -0.29585613 -211.91122 0 1421800 -211.91122 -211.91122 0.68844499 0.45713988 1.2492235 0.35897154 -211.91122 0 1421900 -211.91123 -211.91123 -0.16083529 -0.15687118 -0.15329735 -0.17233734 -211.91123 0 1422000 -211.91123 -211.91123 -0.021627845 -0.064313372 0.10474971 -0.10531987 -211.91123 0 1422100 -211.91123 -211.91123 0.0041442239 -0.0017862099 0.0046989482 0.0095199333 -211.91123 0 1422200 -211.91123 -211.91123 0.0019901382 0.0059899491 0.0027205754 -0.00274011 -211.91123 0 1422300 -211.91123 -211.91123 0.0012538279 0.00023940515 0.0020002522 0.0015218263 -211.91123 0 1422400 -211.91123 -211.91123 5.3158113e-06 1.722539e-05 2.0165592e-05 -2.1443547e-05 -211.91123 0 1422500 -211.91123 -211.91123 2.0206169e-09 -2.8538938e-09 -7.889495e-09 1.680524e-08 -211.91123 0 1422600 -211.91123 -211.91123 3.2363082e-09 5.9793758e-09 1.165847e-09 2.563702e-09 -211.91123 0 1422649 -211.91123 -211.91123 -1.8854477e-09 -3.4156294e-09 -1.5397283e-09 -7.0098541e-10 -211.91123 0 Loop time of 32.4029 on 1 procs for 1006 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.911121672 -211.91122569 -211.91122569 Force two-norm initial, final = 0.122779 1.20133e-11 Force max component initial, final = 0.107476 1.07143e-11 Final line search alpha, max atom move = 1 1.07143e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.205 | 30.205 | 30.205 | 0.0 | 93.22 Neigh | 0.3367 | 0.3367 | 0.3367 | 0.0 | 1.04 Comm | 0.49185 | 0.49185 | 0.49185 | 0.0 | 1.52 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.002557 | 0.002557 | 0.002557 | 0.0 | 0.01 Other | | 1.366 | | | 4.22 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: 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 = 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 : 1422649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422649 -211.93734 -211.93734 -11.411093 34.037665 -3.6526433 -64.618301 -211.93734 0 1422700 -211.93766 -211.93766 -1.0415021 1.0761768 2.8801374 -7.0808205 -211.93766 0 1422800 -211.93768 -211.93768 0.0029335863 0.32779111 -0.30218735 -0.016803 -211.93768 0 1422900 -211.93768 -211.93768 -0.13775487 -0.53248135 0.6012424 -0.48202566 -211.93768 0 1423000 -211.93768 -211.93768 -0.12477319 -0.13742838 -0.11318298 -0.12370822 -211.93768 0 1423100 -211.93768 -211.93768 -0.01129141 -0.034648242 -0.066520049 0.067294061 -211.93768 0 1423200 -211.93768 -211.93768 0.0067571746 0.0039353058 0.006885182 0.0094510358 -211.93768 0 1423300 -211.93768 -211.93768 0.00078159845 0.0012365897 0.00055405379 0.00055415188 -211.93768 0 1423400 -211.93768 -211.93768 4.5464404e-06 -8.5689666e-05 3.2481743e-05 6.6847244e-05 -211.93768 0 1423491 -211.93768 -211.93768 -5.9731191e-08 3.2038611e-07 -3.5981442e-07 -1.3976527e-07 -211.93768 0 Loop time of 27.5447 on 1 procs for 842 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.937342114 -211.937678838 -211.937678838 Force two-norm initial, final = 0.233272 2.91484e-09 Force max component initial, final = 0.202707 1.12867e-09 Final line search alpha, max atom move = 1 1.12867e-09 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.265 | 25.265 | 25.265 | 0.0 | 91.73 Neigh | 0.63803 | 0.63803 | 0.63803 | 0.0 | 2.32 Comm | 0.40431 | 0.40431 | 0.40431 | 0.0 | 1.47 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.01 Other | | 1.235 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1423491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423491 -211.97423 -211.97423 -14.1338 49.82512 -4.5055728 -87.720949 -211.97423 0 1423500 -211.97466 -211.97466 12.370684 32.691564 -11.403614 15.824103 -211.97466 0 1423600 -211.97486 -211.97486 -1.2843843 -1.7491553 -0.59322172 -1.5107759 -211.97486 0 1423700 -211.97487 -211.97487 0.055503219 0.11221362 -0.40340178 0.45769781 -211.97487 0 1423800 -211.97487 -211.97487 0.034198952 -0.089616576 0.13145466 0.06075877 -211.97487 0 1423900 -211.97487 -211.97487 0.02337711 -0.031409443 0.11948877 -0.017948 -211.97487 0 1424000 -211.97487 -211.97487 0.0042274105 0.0087328774 0.0067377704 -0.0027884162 -211.97487 0 1424011 -211.97487 -211.97487 -0.00075365951 -0.0015021965 -0.002281108 0.001522326 -211.97487 0 Loop time of 17.2 on 1 procs for 520 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 = -211.974226803 -211.974868301 -211.974868301 Force two-norm initial, final = 0.32215 1.15115e-05 Force max component initial, final = 0.275152 7.1547e-06 Final line search alpha, max atom move = 1 7.1547e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 92.04 Neigh | 0.36201 | 0.36201 | 0.36201 | 0.0 | 2.10 Comm | 0.27937 | 0.27937 | 0.27937 | 0.0 | 1.62 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.13 Other | | 0.7055 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424011 -212.02042 -212.02042 -20.40185 59.949358 -7.9487292 -113.20618 -212.02042 0 1424100 -212.02142 -212.02142 1.8931952 8.8475329 -0.3699889 -2.7979583 -212.02142 0 1424200 -212.02145 -212.02145 0.045738973 0.44857817 -0.4276531 0.11629185 -212.02145 0 1424300 -212.02146 -212.02146 0.10199016 0.39105256 -0.21585749 0.13077542 -212.02146 0 1424400 -212.02146 -212.02146 0.053328037 0.036635971 -0.020156239 0.14350438 -212.02146 0 1424500 -212.02146 -212.02146 0.012979993 0.0097950532 0.0084965732 0.020648353 -212.02146 0 1424600 -212.02146 -212.02146 0.0046769522 0.0025242996 0.0054906257 0.0060159314 -212.02146 0 1424700 -212.02146 -212.02146 0.00011912217 0.00015274853 0.00040855031 -0.00020393233 -212.02146 0 1424800 -212.02146 -212.02146 -5.7774346e-08 9.8736298e-08 -2.2354219e-07 -4.8517142e-08 -212.02146 0 1424900 -212.02146 -212.02146 -1.3383641e-08 -4.3654731e-08 -6.2471916e-10 4.1285281e-09 -212.02146 0 1425000 -212.02146 -212.02146 -1.3982609e-08 -2.1896441e-08 -1.9841739e-09 -1.8067212e-08 -212.02146 0 1425077 -212.02146 -212.02146 1.3621701e-09 2.8694356e-09 -1.3463333e-10 1.3517082e-09 -212.02146 0 Loop time of 35.3345 on 1 procs for 1066 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 = -212.020416224 -212.02145615 -212.02145615 Force two-norm initial, final = 0.409204 1.31283e-11 Force max component initial, final = 0.355048 8.99595e-12 Final line search alpha, max atom move = 1 8.99595e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.041 | 32.041 | 32.041 | 0.0 | 90.68 Neigh | 1.2772 | 1.2772 | 1.2772 | 0.0 | 3.61 Comm | 0.64311 | 0.64311 | 0.64311 | 0.0 | 1.82 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0028627 | 0.0028627 | 0.0028627 | 0.0 | 0.01 Other | | 1.37 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425077 -212.07423 -212.07423 -19.972413 71.187831 -5.7819142 -125.32316 -212.07423 0 1425100 -212.07544 -212.07544 1.1274254 5.3548999 -0.46809044 -1.5045332 -212.07544 0 1425200 -212.07558 -212.07558 -5.5201725 -5.7307555 -2.1709663 -8.6587956 -212.07558 0 1425300 -212.07559 -212.07559 -0.012752681 0.039081802 -0.039713282 -0.037626565 -212.07559 0 1425400 -212.07559 -212.07559 -0.010039152 -0.0052118891 -0.020422407 -0.00448316 -212.07559 0 1425500 -212.07559 -212.07559 -0.013935829 0.054686688 0.0057960142 -0.10229019 -212.07559 0 1425576 -212.07559 -212.07559 -0.010773024 -0.0095304094 -0.0094538619 -0.0133348 -212.07559 0 Loop time of 16.7361 on 1 procs for 499 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.074234535 -212.075588795 -212.075588795 Force two-norm initial, final = 0.460159 6.10039e-05 Force max component initial, final = 0.392982 4.18213e-05 Final line search alpha, max atom move = 1 4.18213e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.789 | 14.789 | 14.789 | 0.0 | 88.37 Neigh | 0.88244 | 0.88244 | 0.88244 | 0.0 | 5.27 Comm | 0.38041 | 0.38041 | 0.38041 | 0.0 | 2.27 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.10 Other | | 0.6662 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1425576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425576 -212.13315 -212.13315 -25.012355 73.341466 -8.3017549 -140.07678 -212.13315 0 1425600 -212.13458 -212.13458 -0.9107641 -27.120021 -21.721056 46.108785 -212.13458 0 1425700 -212.13477 -212.13477 0.93539798 1.2314177 1.8228502 -0.24807399 -212.13477 0 1425800 -212.1348 -212.1348 0.32901375 -0.21038948 -0.57559725 1.773028 -212.1348 0 1425900 -212.1348 -212.1348 0.079949674 0.20000936 -0.25450399 0.29434365 -212.1348 0 1426000 -212.1348 -212.1348 0.27114954 0.35514768 0.062643965 0.39565697 -212.1348 0 1426100 -212.1348 -212.1348 -0.037827544 -0.11007973 -0.0029337004 -0.00046920412 -212.1348 0 1426200 -212.1348 -212.1348 0.0052268991 0.0083463989 0.0032793303 0.0040549682 -212.1348 0 1426300 -212.1348 -212.1348 0.0071597714 0.0082715526 0.0084094333 0.0047983283 -212.1348 0 1426400 -212.1348 -212.1348 8.2077395e-07 -2.6175895e-06 -1.0987155e-05 1.6067066e-05 -212.1348 0 1426500 -212.1348 -212.1348 2.7521355e-08 3.4462133e-08 5.1712814e-08 -3.6108828e-09 -212.1348 0 1426600 -212.1348 -212.1348 -2.6255824e-08 -4.2895721e-08 -2.7604141e-08 -8.2676088e-09 -212.1348 0 1426700 -212.1348 -212.1348 1.7544967e-08 1.5036273e-08 1.6478967e-08 2.1119661e-08 -212.1348 0 1426800 -212.1348 -212.1348 5.4335322e-10 1.333129e-09 -2.3006079e-09 2.5975386e-09 -212.1348 0 1426865 -212.1348 -212.1348 1.1974177e-09 1.5630503e-09 -9.3567101e-11 2.1227698e-09 -212.1348 0 Loop time of 42.4459 on 1 procs for 1289 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.133150201 -212.134802823 -212.134802823 Force two-norm initial, final = 0.504933 8.73555e-12 Force max component initial, final = 0.439174 6.65655e-12 Final line search alpha, max atom move = 1 6.65655e-12 Iterations, force evaluations = 1289 2577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.24 | 38.24 | 38.24 | 0.0 | 90.09 Neigh | 1.3421 | 1.3421 | 1.3421 | 0.0 | 3.16 Comm | 0.81632 | 0.81632 | 0.81632 | 0.0 | 1.92 Output | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.00 Modify | 0.0029814 | 0.0029814 | 0.0029814 | 0.0 | 0.01 Other | | 2.044 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1426865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426865 -212.19428 -212.19428 -25.648923 74.570087 -6.6921378 -144.82472 -212.19428 0 1426900 -212.19588 -212.19588 -4.7098961 5.660004 4.1443813 -23.934074 -212.19588 0 1427000 -212.19606 -212.19606 -3.6778324 -1.6819217 0.020083646 -9.3716593 -212.19606 0 1427100 -212.19607 -212.19607 -0.099882966 -0.37169161 0.75104628 -0.67900358 -212.19607 0 1427200 -212.19607 -212.19607 -0.069399165 -0.13261079 -0.26838188 0.19279518 -212.19607 0 1427300 -212.19607 -212.19607 -0.0079882814 -0.011943538 0.0022496374 -0.014270944 -212.19607 0 1427400 -212.19607 -212.19607 -0.00011612764 0.00016278512 0.0002232426 -0.00073441062 -212.19607 0 1427500 -212.19607 -212.19607 -5.6612829e-05 5.4732385e-05 -0.00043503049 0.00021045962 -212.19607 0 1427538 -212.19607 -212.19607 -0.00050170176 -0.00038835765 -0.00065206349 -0.00046468416 -212.19607 0 Loop time of 22.6288 on 1 procs for 673 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.194284544 -212.196067599 -212.196067599 Force two-norm initial, final = 0.519856 2.79838e-06 Force max component initial, final = 0.453974 2.04382e-06 Final line search alpha, max atom move = 1 2.04382e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.282 | 20.282 | 20.282 | 0.0 | 89.63 Neigh | 1.0389 | 1.0389 | 1.0389 | 0.0 | 4.59 Comm | 0.35486 | 0.35486 | 0.35486 | 0.0 | 1.57 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.022341 | 0.022341 | 0.022341 | 0.0 | 0.10 Other | | 0.93 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1427538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427538 -212.254 -212.254 -25.942015 69.49737 -5.7179984 -141.60542 -212.254 0 1427600 -212.25565 -212.25565 0.066684012 0.41520655 2.6141586 -2.8293131 -212.25565 0 1427700 -212.25571 -212.25571 0.12188107 -0.9364748 0.55531982 0.7467982 -212.25571 0 1427800 -212.25571 -212.25571 -0.18942851 0.1890569 -0.36019923 -0.39714321 -212.25571 0 1427900 -212.25572 -212.25572 -0.044825171 -0.02523605 -0.026632426 -0.082607038 -212.25572 0 1428000 -212.25572 -212.25572 0.0021684937 -0.037254119 -0.011274388 0.055033988 -212.25572 0 1428099 -212.25572 -212.25572 9.8120012e-05 -6.3649984e-05 -0.0013158909 0.0016739009 -212.25572 0 Loop time of 19.0909 on 1 procs for 561 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.253997221 -212.255715467 -212.255715467 Force two-norm initial, final = 0.503296 1.33675e-05 Force max component initial, final = 0.443799 5.24716e-06 Final line search alpha, max atom move = 1 5.24716e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.073 | 17.073 | 17.073 | 0.0 | 89.43 Neigh | 0.87723 | 0.87723 | 0.87723 | 0.0 | 4.60 Comm | 0.24979 | 0.24979 | 0.24979 | 0.0 | 1.31 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.062488 | 0.062488 | 0.062488 | 0.0 | 0.33 Other | | 0.8279 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1428099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428099 -212.30822 -212.30822 -23.038996 58.375465 -1.6151904 -125.87726 -212.30822 0 1428100 -212.30832 -212.30832 15.733985 24.289433 6.8337604 16.078761 -212.30832 0 1428200 -212.30963 -212.30963 -0.0588922 -6.4014531 3.3933078 2.8314687 -212.30963 0 1428300 -212.30963 -212.30963 0.22246906 0.49707518 0.28855337 -0.11822136 -212.30963 0 1428400 -212.30963 -212.30963 0.20087231 0.46625979 -0.085126807 0.22148395 -212.30963 0 1428500 -212.30963 -212.30963 -0.027198825 0.014018588 -0.027984254 -0.067630811 -212.30963 0 1428600 -212.30963 -212.30963 -0.0013451468 0.025453244 -0.022124766 -0.0073639187 -212.30963 0 1428700 -212.30963 -212.30963 -0.00024852284 -0.018105997 -0.0079125942 0.025273023 -212.30963 0 1428800 -212.30963 -212.30963 4.4647625e-06 0.00011543448 -0.00023112936 0.00012908917 -212.30963 0 1428816 -212.30963 -212.30963 2.2187695e-06 -0.00020643173 -2.0196704e-06 0.00021510771 -212.30963 0 Loop time of 23.8485 on 1 procs for 717 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.308220816 -212.30963283 -212.30963283 Force two-norm initial, final = 0.442804 1.44262e-06 Force max component initial, final = 0.394433 6.74163e-07 Final line search alpha, max atom move = 1 6.74163e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.623 | 21.623 | 21.623 | 0.0 | 90.67 Neigh | 0.68896 | 0.68896 | 0.68896 | 0.0 | 2.89 Comm | 0.49385 | 0.49385 | 0.49385 | 0.0 | 2.07 Output | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.00 Modify | 0.022476 | 0.022476 | 0.022476 | 0.0 | 0.09 Other | | 1.019 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1428816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428816 -212.35261 -212.35261 -19.949538 43.159642 2.7146912 -105.72295 -212.35261 0 1428900 -212.35355 -212.35355 -0.50568622 -9.2545381 -0.14191349 7.8793929 -212.35355 0 1429000 -212.35357 -212.35357 0.037877545 -0.09866472 0.090453683 0.12184367 -212.35357 0 1429100 -212.35357 -212.35357 0.094642912 -0.32479712 0.25177518 0.35695067 -212.35357 0 1429200 -212.35358 -212.35358 0.11693583 -0.17571144 0.19270977 0.33380915 -212.35358 0 1429300 -212.35358 -212.35358 0.053555136 0.073174509 0.0495447 0.0379462 -212.35358 0 1429400 -212.35358 -212.35358 -0.0037464177 0.0095387612 -0.0047152579 -0.016062756 -212.35358 0 1429486 -212.35358 -212.35358 0.0064481151 -0.0015624932 0.0065894285 0.01431741 -212.35358 0 Loop time of 22.5292 on 1 procs for 670 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.352614403 -212.353575238 -212.353575238 Force two-norm initial, final = 0.364394 5.16831e-05 Force max component initial, final = 0.331225 4.48633e-05 Final line search alpha, max atom move = 1 4.48633e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.61 | 20.61 | 20.61 | 0.0 | 91.48 Neigh | 0.60213 | 0.60213 | 0.60213 | 0.0 | 2.67 Comm | 0.4408 | 0.4408 | 0.4408 | 0.0 | 1.96 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.10 Other | | 0.8537 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 76 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 : 1429486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429486 -212.38337 -212.38337 -13.040362 26.649517 6.8807911 -72.651393 -212.38337 0 1429500 -212.38372 -212.38372 2.0096367 0.80838966 0.74077538 4.4797451 -212.38372 0 1429600 -212.38382 -212.38382 -0.26311083 -5.9370679 -0.47614517 5.6238806 -212.38382 0 1429700 -212.38383 -212.38383 -0.1961493 -0.25521068 -0.29729733 -0.035939883 -212.38383 0 1429800 -212.38383 -212.38383 -0.074435 -0.049613627 -0.13008359 -0.043607789 -212.38383 0 1429900 -212.38383 -212.38383 -0.05235614 -0.058829709 -0.083093416 -0.015145294 -212.38383 0 1430000 -212.38383 -212.38383 -0.00076632197 0.0017217363 0.0013358923 -0.0053565945 -212.38383 0 1430100 -212.38383 -212.38383 -0.00026691117 -0.0005757393 -0.00014576915 -7.9225057e-05 -212.38383 0 1430200 -212.38383 -212.38383 -2.1465098e-08 6.6347532e-06 6.5905829e-06 -1.3289731e-05 -212.38383 0 1430300 -212.38383 -212.38383 -1.3528972e-07 5.5712325e-07 -8.8194786e-07 -8.1044552e-08 -212.38383 0 1430400 -212.38383 -212.38383 9.0590666e-08 1.4144174e-07 4.2505871e-08 8.7824389e-08 -212.38383 0 1430500 -212.38383 -212.38383 -2.2072179e-11 1.0526149e-09 2.7584494e-10 -1.3946764e-09 -212.38383 0 1430551 -212.38383 -212.38383 -6.031348e-11 1.2044741e-10 -2.6885513e-11 -2.7450233e-10 -212.38383 0 Loop time of 32.7472 on 1 procs for 1065 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.383369021 -212.383831798 -212.383831798 Force two-norm initial, final = 0.248012 1.32451e-12 Force max component initial, final = 0.227583 8.59996e-13 Final line search alpha, max atom move = 1 8.59996e-13 Iterations, force evaluations = 1065 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.723 | 30.723 | 30.723 | 0.0 | 93.82 Neigh | 0.50319 | 0.50319 | 0.50319 | 0.0 | 1.54 Comm | 0.4215 | 0.4215 | 0.4215 | 0.0 | 1.29 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.01 Other | | 1.097 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1430551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430551 -212.39782 -212.39782 -9.4448662 -1.1391394 9.8208123 -37.016271 -212.39782 0 1430600 -212.39793 -212.39793 1.8681194 3.1983521 -0.43662878 2.8426349 -212.39793 0 1430700 -212.39794 -212.39794 0.47346321 0.89928036 0.030723416 0.49038585 -212.39794 0 1430800 -212.39795 -212.39795 -0.29554094 -0.4674618 0.40104737 -0.8202084 -212.39795 0 1430900 -212.39795 -212.39795 -0.039595372 0.052563999 0.5546397 -0.72598982 -212.39795 0 1431000 -212.39795 -212.39795 0.063417372 0.085892979 0.071199206 0.033159931 -212.39795 0 1431100 -212.39795 -212.39795 0.0010342655 -0.00051108994 0.00073952412 0.0028743622 -212.39795 0 1431200 -212.39795 -212.39795 -0.0010556288 -0.0028913417 -0.00059189421 0.00031634957 -212.39795 0 1431300 -212.39795 -212.39795 -5.306334e-05 -0.0001315617 -0.0001255979 9.7969581e-05 -212.39795 0 1431368 -212.39795 -212.39795 -7.0377202e-06 -1.1490241e-05 -2.9541868e-06 -6.6687326e-06 -212.39795 0 Loop time of 25.556 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397821918 -212.397948867 -212.397948867 Force two-norm initial, final = 0.122373 4.28168e-08 Force max component initial, final = 0.115945 3.59877e-08 Final line search alpha, max atom move = 1 3.59877e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.416 | 23.416 | 23.416 | 0.0 | 91.63 Neigh | 0.5517 | 0.5517 | 0.5517 | 0.0 | 2.16 Comm | 0.44893 | 0.44893 | 0.44893 | 0.0 | 1.76 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.01 Other | | 1.137 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431368 -212.39504 -212.39504 1.58996 -21.64367 18.099996 8.3135542 -212.39504 0 1431400 -212.39506 -212.39506 0.24750211 0.1204796 0.3184573 0.30356944 -212.39506 0 1431500 -212.39506 -212.39506 -0.19521348 -0.57389874 -0.43371785 0.42197615 -212.39506 0 1431600 -212.39506 -212.39506 -0.043629425 -0.053430215 0.040104401 -0.11756246 -212.39506 0 1431700 -212.39506 -212.39506 0.098240648 0.18689614 -0.13803693 0.24586273 -212.39506 0 1431800 -212.39506 -212.39506 0.0015478982 0.0088009341 -0.0081677238 0.0040104842 -212.39506 0 1431900 -212.39506 -212.39506 8.4016089e-06 -3.7659436e-05 4.5099218e-05 1.7765045e-05 -212.39506 0 1432000 -212.39506 -212.39506 3.0297786e-07 3.6919225e-07 -1.3201687e-07 6.7175821e-07 -212.39506 0 1432100 -212.39506 -212.39506 1.0566377e-09 2.4530499e-09 -1.4483424e-09 2.1652055e-09 -212.39506 0 1432101 -212.39506 -212.39506 -2.8243671e-10 -5.4682826e-09 5.598926e-09 -9.7795354e-10 -212.39506 0 Loop time of 22.554 on 1 procs for 733 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395037491 -212.39505817 -212.39505817 Force two-norm initial, final = 0.0925511 2.89655e-11 Force max component initial, final = 0.0677894 1.75349e-11 Final line search alpha, max atom move = 1 1.75349e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.157 | 21.157 | 21.157 | 0.0 | 93.81 Neigh | 0.05205 | 0.05205 | 0.05205 | 0.0 | 0.23 Comm | 0.29921 | 0.29921 | 0.29921 | 0.0 | 1.33 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.09 Modify | 0.0019495 | 0.0019495 | 0.0019495 | 0.0 | 0.01 Other | | 1.023 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1432101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432101 -212.37599 -212.37599 8.8227228 -44.907597 23.112105 48.263661 -212.37599 0 1432200 -212.3762 -212.3762 -0.029999083 0.087452782 -0.021199277 -0.15625075 -212.3762 0 1432300 -212.3762 -212.3762 0.0050878739 0.085578723 0.01727505 -0.087590151 -212.3762 0 1432400 -212.3762 -212.3762 0.024227443 0.072231843 0.010835444 -0.010384957 -212.3762 0 1432500 -212.3762 -212.3762 -4.2143239e-05 -3.5146495e-06 0.00018578818 -0.00030870325 -212.3762 0 1432600 -212.3762 -212.3762 -3.2995769e-07 -2.5437025e-06 2.4609624e-06 -9.0713301e-07 -212.3762 0 1432700 -212.3762 -212.3762 1.4780338e-07 -1.3482553e-07 4.7211957e-07 1.0611609e-07 -212.3762 0 1432766 -212.3762 -212.3762 -9.2849335e-10 -3.1204294e-10 -1.1509222e-09 -1.3225149e-09 -212.3762 0 Loop time of 22.0117 on 1 procs for 665 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.375990978 -212.376203505 -212.376203505 Force two-norm initial, final = 0.220999 6.75132e-12 Force max component initial, final = 0.151167 4.1419e-12 Final line search alpha, max atom move = 1 4.1419e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.319 | 20.319 | 20.319 | 0.0 | 92.31 Neigh | 0.41075 | 0.41075 | 0.41075 | 0.0 | 1.87 Comm | 0.3544 | 0.3544 | 0.3544 | 0.0 | 1.61 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.9261 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432766 -212.34347 -212.34347 15.091911 -61.025548 28.174483 78.126797 -212.34347 0 1432800 -212.34399 -212.34399 1.3855769 1.6647013 1.4136136 1.0784157 -212.34399 0 1432900 -212.34403 -212.34403 -0.057218804 0.0079857924 -0.15628086 -0.023361345 -212.34403 0 1433000 -212.34403 -212.34403 0.01367728 -0.097595446 0.091996172 0.046631115 -212.34403 0 1433100 -212.34403 -212.34403 0.027090958 0.032679686 0.012532195 0.036060992 -212.34403 0 1433200 -212.34403 -212.34403 -0.00071706672 -0.006647777 0.0043848914 0.0001116855 -212.34403 0 1433285 -212.34403 -212.34403 3.9335399e-05 2.1827002e-05 2.3777543e-05 7.2401653e-05 -212.34403 0 Loop time of 17.0741 on 1 procs for 519 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.343467639 -212.344033716 -212.344033716 Force two-norm initial, final = 0.327003 4.77745e-07 Force max component initial, final = 0.244714 2.26754e-07 Final line search alpha, max atom move = 1 2.26754e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 91.36 Neigh | 0.28983 | 0.28983 | 0.28983 | 0.0 | 1.70 Comm | 0.29687 | 0.29687 | 0.29687 | 0.0 | 1.74 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.13 Other | | 0.867 | | | 5.08 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: 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 : 1433285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433285 -212.30143 -212.30143 19.021608 -73.827421 30.38386 100.50838 -212.30143 0 1433300 -212.30217 -212.30217 -0.93065579 -1.5611954 1.0439239 -2.2746959 -212.30217 0 1433400 -212.30233 -212.30233 0.8037832 1.9607714 -0.91076001 1.3613382 -212.30233 0 1433500 -212.30233 -212.30233 0.055529549 0.0027518233 0.04406228 0.11977454 -212.30233 0 1433600 -212.30233 -212.30233 0.00035424209 0.00067790013 0.00054947347 -0.00016464734 -212.30233 0 1433700 -212.30233 -212.30233 0.00010468981 0.00022351411 0.00027209842 -0.00018154309 -212.30233 0 1433800 -212.30233 -212.30233 1.9582991e-06 2.1563878e-06 1.5803768e-06 2.1381328e-06 -212.30233 0 1433900 -212.30233 -212.30233 -2.1443142e-08 -7.7594626e-08 1.4318189e-09 1.1833383e-08 -212.30233 0 1434000 -212.30233 -212.30233 -6.0209767e-09 -1.4308779e-11 -2.0993925e-09 -1.5949229e-08 -212.30233 0 1434006 -212.30233 -212.30233 2.9015603e-10 1.5026774e-10 5.1994623e-10 2.0025413e-10 -212.30233 0 Loop time of 23.6536 on 1 procs for 721 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.301432272 -212.302332328 -212.302332328 Force two-norm initial, final = 0.407728 4.00683e-12 Force max component initial, final = 0.314853 1.62871e-12 Final line search alpha, max atom move = 1 1.62871e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.866 | 21.866 | 21.866 | 0.0 | 92.44 Neigh | 0.43232 | 0.43232 | 0.43232 | 0.0 | 1.83 Comm | 0.32523 | 0.32523 | 0.32523 | 0.0 | 1.37 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016747 | 0.0016747 | 0.0016747 | 0.0 | 0.01 Other | | 1.028 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1434006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434006 -212.25421 -212.25421 20.326481 -82.464331 31.174254 112.26952 -212.25421 0 1434100 -212.25533 -212.25533 0.39892553 0.85074797 -4.0130662 4.3590948 -212.25533 0 1434200 -212.25534 -212.25534 -0.17427509 -0.21401385 -0.11701618 -0.19179523 -212.25534 0 1434300 -212.25534 -212.25534 0.052117897 -0.23317075 0.02378292 0.36574152 -212.25534 0 1434400 -212.25534 -212.25534 -0.018755953 0.060840778 -0.14135258 0.024243946 -212.25534 0 1434500 -212.25534 -212.25534 0.012622153 -0.0026926359 0.010005756 0.030553338 -212.25534 0 1434600 -212.25534 -212.25534 0.0016277619 -0.024353872 0.014057037 0.01518012 -212.25534 0 1434700 -212.25534 -212.25534 9.4471221e-05 -0.0018777189 -0.0013130501 0.0034741827 -212.25534 0 1434800 -212.25534 -212.25534 9.0928514e-06 -0.00010868917 -0.00012863929 0.00026460702 -212.25534 0 1434900 -212.25534 -212.25534 1.8357447e-07 2.0382842e-07 1.6452995e-07 1.8236502e-07 -212.25534 0 1435000 -212.25534 -212.25534 -1.0296516e-08 -1.4307105e-08 -8.3400432e-09 -8.2423987e-09 -212.25534 0 1435100 -212.25534 -212.25534 4.7435459e-09 9.6631903e-09 9.0143245e-09 -4.4468771e-09 -212.25534 0 1435200 -212.25534 -212.25534 5.5578308e-09 2.2084255e-09 1.188503e-08 2.5800374e-09 -212.25534 0 1435300 -212.25534 -212.25534 -1.653284e-10 1.4172703e-10 -9.2543337e-10 2.8772114e-10 -212.25534 0 1435349 -212.25534 -212.25534 -2.3790235e-10 -1.2545058e-10 -1.262738e-10 -4.6198266e-10 -212.25534 0 Loop time of 43.7374 on 1 procs for 1343 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.254214122 -212.255339603 -212.255339603 Force two-norm initial, final = 0.453674 2.07357e-12 Force max component initial, final = 0.351739 1.44715e-12 Final line search alpha, max atom move = 1 1.44715e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.344 | 40.344 | 40.344 | 0.0 | 92.24 Neigh | 0.95275 | 0.95275 | 0.95275 | 0.0 | 2.18 Comm | 0.78508 | 0.78508 | 0.78508 | 0.0 | 1.79 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.00 Modify | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.04 Other | | 1.635 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1435349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435349 -212.20605 -212.20605 18.953482 -85.167551 28.251907 113.77609 -212.20605 0 1435400 -212.20715 -212.20715 1.2709643 0.37461607 1.9036715 1.5346054 -212.20715 0 1435500 -212.20719 -212.20719 -0.026162636 0.082127513 -0.37854063 0.21792521 -212.20719 0 1435600 -212.20719 -212.20719 0.28491413 0.49580422 0.11800734 0.24093083 -212.20719 0 1435700 -212.20719 -212.20719 0.062792137 0.12035202 0.11438104 -0.046356639 -212.20719 0 1435800 -212.2072 -212.2072 0.025288446 -0.012377391 -0.012159076 0.1004018 -212.2072 0 1435856 -212.2072 -212.2072 0.0032526645 0.003628423 0.00061015545 0.0055194151 -212.2072 0 Loop time of 16.8724 on 1 procs for 507 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.206047428 -212.207195682 -212.207195682 Force two-norm initial, final = 0.460732 2.67361e-05 Force max component initial, final = 0.356512 1.72919e-05 Final line search alpha, max atom move = 1 1.72919e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.282 | 15.282 | 15.282 | 0.0 | 90.57 Neigh | 0.58531 | 0.58531 | 0.58531 | 0.0 | 3.47 Comm | 0.30123 | 0.30123 | 0.30123 | 0.0 | 1.79 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.017678 | 0.017678 | 0.017678 | 0.0 | 0.10 Other | | 0.686 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1435856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435856 -212.16035 -212.16035 18.801238 -80.394065 26.522118 110.27566 -212.16035 0 1435900 -212.16136 -212.16136 1.1064652 1.9963717 -0.3674276 1.6904514 -212.16136 0 1436000 -212.1614 -212.1614 -0.23678479 -0.1423144 0.23686969 -0.80490964 -212.1614 0 1436100 -212.1614 -212.1614 0.26125644 0.40818163 0.37354156 0.0020461331 -212.1614 0 1436200 -212.16141 -212.16141 0.011169575 0.040855233 -0.013753105 0.0064065974 -212.16141 0 1436300 -212.16141 -212.16141 -0.00052113433 -0.001325019 -0.0019474203 0.0017090364 -212.16141 0 1436400 -212.16141 -212.16141 -0.0029922554 -0.0031788606 -0.0026869625 -0.0031109431 -212.16141 0 1436500 -212.16141 -212.16141 -6.8012663e-05 0.00021817537 0.00062337863 -0.001045592 -212.16141 0 1436600 -212.16141 -212.16141 -1.2408593e-05 -0.00059528811 0.0005478902 1.0172133e-05 -212.16141 0 1436632 -212.16141 -212.16141 5.3297818e-07 -2.68083e-07 1.886095e-06 -1.9077431e-08 -212.16141 0 Loop time of 25.501 on 1 procs for 776 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.160349446 -212.161405053 -212.161405053 Force two-norm initial, final = 0.442029 1.60933e-07 Force max component initial, final = 0.345591 4.07782e-08 Final line search alpha, max atom move = 0.5 2.03891e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.76 | 23.76 | 23.76 | 0.0 | 93.17 Neigh | 0.45387 | 0.45387 | 0.45387 | 0.0 | 1.78 Comm | 0.25452 | 0.25452 | 0.25452 | 0.0 | 1.00 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.01 Other | | 1.03 | | | 4.04 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: 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 : 1436632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436632 -212.12018 -212.12018 16.012803 -69.210272 22.301776 94.946905 -212.12018 0 1436700 -212.12096 -212.12096 -0.22299629 -0.013335547 -0.1862887 -0.46936461 -212.12096 0 1436800 -212.12098 -212.12098 0.44729636 0.0043818201 1.1578081 0.17969918 -212.12098 0 1436900 -212.12098 -212.12098 -0.051886247 -0.61006097 -0.21529104 0.66969326 -212.12098 0 1437000 -212.12098 -212.12098 0.048078364 0.13852063 -0.11845033 0.12416479 -212.12098 0 1437100 -212.12098 -212.12098 -0.072611418 -0.25403587 0.152221 -0.11601938 -212.12098 0 1437200 -212.12098 -212.12098 -0.0033960196 -0.0099336821 -0.00063954659 0.00038516983 -212.12098 0 1437290 -212.12098 -212.12098 -0.0062085527 -0.004989577 -0.007886821 -0.0057492601 -212.12098 0 Loop time of 21.5105 on 1 procs for 658 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.120176893 -212.120984549 -212.120984549 Force two-norm initial, final = 0.380562 3.49347e-05 Force max component initial, final = 0.297597 2.47201e-05 Final line search alpha, max atom move = 1 2.47201e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.553 | 19.553 | 19.553 | 0.0 | 90.90 Neigh | 0.59183 | 0.59183 | 0.59183 | 0.0 | 2.75 Comm | 0.35915 | 0.35915 | 0.35915 | 0.0 | 1.67 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.01 Other | | 1.004 | | | 4.67 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: 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 = 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 : 1437290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437290 -212.08757 -212.08757 14.995258 -53.818091 18.775262 80.028601 -212.08757 0 1437300 -212.08799 -212.08799 3.5044257 5.6370116 15.995514 -11.119248 -212.08799 0 1437400 -212.0881 -212.0881 -0.58430421 -1.7051489 0.60630522 -0.65406891 -212.0881 0 1437500 -212.08811 -212.08811 -0.73944767 -0.35310629 -0.66823406 -1.1970027 -212.08811 0 1437600 -212.08811 -212.08811 -0.077632695 -0.055790187 -0.076849379 -0.10025852 -212.08811 0 1437700 -212.08811 -212.08811 -0.1220362 -0.079011059 -0.1550821 -0.13201544 -212.08811 0 1437800 -212.08811 -212.08811 -0.0059071756 -0.020687503 -0.015622879 0.018588854 -212.08811 0 1437900 -212.08811 -212.08811 0.00042028392 0.0024365861 0.0029890742 -0.0041648086 -212.08811 0 1438000 -212.08811 -212.08811 4.5084008e-08 6.8006878e-06 -1.827149e-05 1.1606054e-05 -212.08811 0 1438019 -212.08811 -212.08811 2.1762777e-07 2.16087e-07 4.4393433e-07 -7.138023e-09 -212.08811 0 Loop time of 23.8116 on 1 procs for 729 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.087567455 -212.088109394 -212.088109394 Force two-norm initial, final = 0.312667 4.96641e-08 Force max component initial, final = 0.250869 1.48036e-08 Final line search alpha, max atom move = 0.5 7.40179e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.952 | 21.952 | 21.952 | 0.0 | 92.19 Neigh | 0.48182 | 0.48182 | 0.48182 | 0.0 | 2.02 Comm | 0.23727 | 0.23727 | 0.23727 | 0.0 | 1.00 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 1.139 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1438019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438019 -212.06414 -212.06414 10.101175 -37.845985 12.184267 55.965243 -212.06414 0 1438100 -212.06441 -212.06441 -0.36945409 -0.92839413 1.460831 -1.6407991 -212.06441 0 1438200 -212.06441 -212.06441 -0.22381262 0.039031563 -0.77129566 0.060826224 -212.06441 0 1438300 -212.06441 -212.06441 0.36001791 0.18515135 0.58586558 0.30903681 -212.06441 0 1438400 -212.06441 -212.06441 -0.019062408 -0.026171025 0.045169411 -0.076185609 -212.06441 0 1438500 -212.06441 -212.06441 -0.013293519 0.077918031 -0.0046607094 -0.11313788 -212.06441 0 1438600 -212.06441 -212.06441 0.00022557526 0.0011018381 6.9558242e-05 -0.00049467055 -212.06441 0 1438700 -212.06441 -212.06441 9.0207956e-05 0.0001029921 0.00015536452 1.2267245e-05 -212.06441 0 1438757 -212.06441 -212.06441 4.8668911e-07 -9.2435459e-06 -8.2924216e-06 1.8996035e-05 -212.06441 0 Loop time of 23.9188 on 1 procs for 738 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.0641425 -212.064413887 -212.064413887 Force two-norm initial, final = 0.21872 1.52726e-07 Force max component initial, final = 0.175457 5.95508e-08 Final line search alpha, max atom move = 1 5.95508e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.212 | 22.212 | 22.212 | 0.0 | 92.86 Neigh | 0.26418 | 0.26418 | 0.26418 | 0.0 | 1.10 Comm | 0.3761 | 0.3761 | 0.3761 | 0.0 | 1.57 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.01 Other | | 1.064 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1438757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438757 -212.05091 -212.05091 7.8192174 -20.647751 8.3712687 35.734135 -212.05091 0 1438800 -212.051 -212.051 -0.064810998 -0.090685669 -0.0054553274 -0.098291997 -212.051 0 1438900 -212.05101 -212.05101 -0.1061199 -0.15019304 -0.059396565 -0.10877008 -212.05101 0 1439000 -212.05101 -212.05101 -0.052160518 -0.1835334 0.31323935 -0.28618751 -212.05101 0 1439100 -212.05101 -212.05101 0.053166487 0.024036601 0.081224927 0.054237933 -212.05101 0 1439200 -212.05101 -212.05101 -0.00034468037 0.0044770926 -0.0014622345 -0.0040488992 -212.05101 0 1439300 -212.05101 -212.05101 3.2265758e-07 2.523923e-06 -3.0642293e-06 1.5082791e-06 -212.05101 0 1439400 -212.05101 -212.05101 -3.0145355e-10 -1.3775638e-07 1.0291201e-07 3.3940017e-08 -212.05101 0 1439468 -212.05101 -212.05101 -8.4057366e-09 -3.5377253e-08 -1.8417467e-08 2.8577511e-08 -212.05101 0 Loop time of 22.8166 on 1 procs for 711 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.050908216 -212.051007471 -212.051007471 Force two-norm initial, final = 0.13398 1.5432e-10 Force max component initial, final = 0.112039 1.10934e-10 Final line search alpha, max atom move = 1 1.10934e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 94.69 Neigh | 0.22057 | 0.22057 | 0.22057 | 0.0 | 0.97 Comm | 0.20799 | 0.20799 | 0.20799 | 0.0 | 0.91 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.01 Other | | 0.7804 | | | 3.42 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: 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 = 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 : 1439468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439468 -212.04842 -212.04842 2.2071882 -3.4710927 2.7138752 7.378782 -212.04842 0 1439500 -212.04843 -212.04843 -0.252996 -0.24780343 -0.17492276 -0.33626182 -212.04843 0 1439600 -212.04843 -212.04843 0.082621301 -0.011024016 0.095615817 0.1632721 -212.04843 0 1439700 -212.04843 -212.04843 0.15601069 0.13279585 0.24413221 0.091104019 -212.04843 0 1439800 -212.04843 -212.04843 0.052777326 0.029834068 0.020522782 0.10797513 -212.04843 0 1439900 -212.04843 -212.04843 9.4519817e-05 -0.0037502386 -0.020032308 0.024066106 -212.04843 0 1440000 -212.04843 -212.04843 -5.2626163e-07 5.1042668e-06 -1.1252382e-05 4.56933e-06 -212.04843 0 1440100 -212.04843 -212.04843 2.5188813e-08 -9.4455562e-07 5.6416797e-07 4.5595409e-07 -212.04843 0 1440187 -212.04843 -212.04843 2.9755114e-08 4.0263656e-08 6.1405825e-08 -1.2404139e-08 -212.04843 0 Loop time of 23.0342 on 1 procs for 719 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.048424373 -212.048433302 -212.048433302 Force two-norm initial, final = 0.0278035 2.41639e-10 Force max component initial, final = 0.0231363 1.9254e-10 Final line search alpha, max atom move = 1 1.9254e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.651 | 21.651 | 21.651 | 0.0 | 94.00 Neigh | 0.042964 | 0.042964 | 0.042964 | 0.0 | 0.19 Comm | 0.22514 | 0.22514 | 0.22514 | 0.0 | 0.98 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.01 Other | | 1.113 | | | 4.83 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: 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 : 1440187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440187 -212.05675 -212.05675 -4.9528385 9.9799514 -4.1535626 -20.684904 -212.05675 0 1440200 -212.05678 -212.05678 1.8715517 2.5021801 0.5362599 2.5762151 -212.05678 0 1440300 -212.05679 -212.05679 -0.17088705 -1.2499175 0.25360524 0.48365107 -212.05679 0 1440400 -212.05679 -212.05679 -0.082041931 -0.66979697 0.30803455 0.11563663 -212.05679 0 1440500 -212.05679 -212.05679 0.086906483 -0.077892521 0.18486866 0.15374331 -212.05679 0 1440600 -212.05679 -212.05679 0.028678779 0.026605443 0.032268575 0.027162319 -212.05679 0 1440692 -212.05679 -212.05679 0.00022757847 0.0032505604 -0.0024772297 -9.0595293e-05 -212.05679 0 Loop time of 15.8204 on 1 procs for 505 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 = -212.056749769 -212.056787332 -212.056787332 Force two-norm initial, final = 0.074524 1.55098e-05 Force max component initial, final = 0.0648588 1.01916e-05 Final line search alpha, max atom move = 1 1.01916e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.627 | 14.627 | 14.627 | 0.0 | 92.46 Neigh | 0.16193 | 0.16193 | 0.16193 | 0.0 | 1.02 Comm | 0.19492 | 0.19492 | 0.19492 | 0.0 | 1.23 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.01 Other | | 0.835 | | | 5.28 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: 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 = 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 : 1440692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440692 -212.07555 -212.07555 -8.3980386 28.547999 -9.4650313 -44.277084 -212.07555 0 1440700 -212.07566 -212.07566 -0.99220496 -0.99528392 -4.0424375 2.0611066 -212.07566 0 1440800 -212.07571 -212.07571 2.7089383 3.1738006 0.30647091 4.6465434 -212.07571 0 1440900 -212.07572 -212.07572 0.2842487 0.82257303 -0.070910865 0.10108394 -212.07572 0 1441000 -212.07572 -212.07572 0.077313577 0.29110394 0.17944084 -0.23860404 -212.07572 0 1441100 -212.07572 -212.07572 -0.088651977 -0.0031716264 -0.12225614 -0.14052817 -212.07572 0 1441200 -212.07572 -212.07572 -0.051406781 -0.096147135 -0.066567466 0.0084942578 -212.07572 0 1441300 -212.07572 -212.07572 -0.028775619 -0.029045128 -0.042209895 -0.015071834 -212.07572 0 1441400 -212.07572 -212.07572 0.00010776067 0.0028754982 0.0019172467 -0.0044694629 -212.07572 0 1441500 -212.07572 -212.07572 -0.0035246087 -0.019096288 -0.0018605741 0.010383036 -212.07572 0 1441600 -212.07572 -212.07572 2.0826036e-06 2.3301253e-06 -1.998198e-06 5.9158834e-06 -212.07572 0 1441700 -212.07572 -212.07572 4.6580764e-07 5.1319936e-06 2.6022869e-07 -3.9947993e-06 -212.07572 0 1441800 -212.07572 -212.07572 -1.7095499e-09 -2.4482779e-08 1.2754548e-08 6.599582e-09 -212.07572 0 1441900 -212.07572 -212.07572 -3.3152603e-09 7.9351369e-10 -5.0871743e-09 -5.6521202e-09 -212.07572 0 1441903 -212.07572 -212.07572 -8.0005736e-10 -9.0460834e-10 3.3740938e-10 -1.8329731e-09 -212.07572 0 Loop time of 37.2818 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.07554843 -212.075717778 -212.075717778 Force two-norm initial, final = 0.170538 7.70907e-12 Force max component initial, final = 0.138829 5.74747e-12 Final line search alpha, max atom move = 1 5.74747e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.418 | 34.418 | 34.418 | 0.0 | 92.32 Neigh | 0.71981 | 0.71981 | 0.71981 | 0.0 | 1.93 Comm | 0.62111 | 0.62111 | 0.62111 | 0.0 | 1.67 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.019021 | 0.019021 | 0.019021 | 0.0 | 0.05 Other | | 1.503 | | | 4.03 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: 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 = 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 : 1441903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441903 -212.104 -212.104 -13.350481 43.959651 -15.106523 -68.90457 -212.104 0 1442000 -212.10438 -212.10438 1.2126917 1.706163 1.6229612 0.30895105 -212.10438 0 1442100 -212.10439 -212.10439 0.25203881 0.098280016 1.7599236 -1.1020872 -212.10439 0 1442200 -212.10439 -212.10439 -0.20738606 -0.29802098 -0.29544014 -0.028697059 -212.10439 0 1442300 -212.10439 -212.10439 0.21528558 -0.41114459 0.39288576 0.66411556 -212.10439 0 1442400 -212.10439 -212.10439 0.31225041 0.56287012 0.25477986 0.11910126 -212.10439 0 1442500 -212.10439 -212.10439 0.11540035 -0.021974367 0.17056305 0.19761235 -212.10439 0 1442600 -212.10439 -212.10439 0.08112533 -0.01024595 0.13355629 0.12006564 -212.10439 0 1442700 -212.10439 -212.10439 -8.3576055e-05 -0.00062409339 -0.00068788161 0.0010612468 -212.10439 0 1442800 -212.10439 -212.10439 -0.0004042239 -0.00095421988 -0.0012729446 0.0010144928 -212.10439 0 1442898 -212.10439 -212.10439 -2.9086083e-06 -8.6800672e-06 -7.0030594e-07 6.5454808e-07 -212.10439 0 Loop time of 30.5909 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.103999531 -212.104394726 -212.104394726 Force two-norm initial, final = 0.264502 1.11239e-07 Force max component initial, final = 0.216033 2.80819e-08 Final line search alpha, max atom move = 1 2.80819e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.539 | 28.539 | 28.539 | 0.0 | 93.29 Neigh | 0.3807 | 0.3807 | 0.3807 | 0.0 | 1.24 Comm | 0.60157 | 0.60157 | 0.60157 | 0.0 | 1.97 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.01 Other | | 1.067 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1442898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442898 -212.14077 -212.14077 -16.054185 59.88092 -19.284096 -88.75938 -212.14077 0 1442900 -212.14084 -212.14084 -10.222362 -14.865058 -11.507957 -4.2940716 -212.14084 0 1443000 -212.14142 -212.14142 0.92325764 -0.20738683 2.4911419 0.48601789 -212.14142 0 1443100 -212.14143 -212.14143 -0.0056279154 -0.13226257 0.29601858 -0.18063976 -212.14143 0 1443200 -212.14143 -212.14143 -0.29365881 -0.074556456 -0.21497556 -0.59144442 -212.14143 0 1443300 -212.14143 -212.14143 -0.068177255 -0.052278967 -0.015944937 -0.13630786 -212.14143 0 1443400 -212.14143 -212.14143 -0.054194068 -0.017170274 -0.17545322 0.030041288 -212.14143 0 1443500 -212.14143 -212.14143 -0.0005915535 0.02094079 0.001680518 -0.024395969 -212.14143 0 1443600 -212.14143 -212.14143 0.0010052754 0.010910353 0.010018838 -0.017913364 -212.14143 0 1443700 -212.14143 -212.14143 7.4408743e-05 0.0001295783 -6.7674281e-05 0.00016132221 -212.14143 0 1443800 -212.14143 -212.14143 -1.0264055e-06 1.7052252e-06 -4.3801268e-06 -4.043148e-07 -212.14143 0 1443859 -212.14143 -212.14143 2.258963e-09 5.0903583e-08 -7.5215594e-08 3.10889e-08 -212.14143 0 Loop time of 29.6774 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 = -212.140770066 -212.141429122 -212.141429122 Force two-norm initial, final = 0.345991 3.88446e-10 Force max component initial, final = 0.278256 2.35794e-10 Final line search alpha, max atom move = 1 2.35794e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.441 | 27.441 | 27.441 | 0.0 | 92.47 Neigh | 0.5306 | 0.5306 | 0.5306 | 0.0 | 1.79 Comm | 0.42085 | 0.42085 | 0.42085 | 0.0 | 1.42 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 0.01 Other | | 1.282 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1443859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443859 -212.18398 -212.18398 -18.657537 70.609194 -24.063768 -102.51804 -212.18398 0 1443900 -212.18482 -212.18482 -0.67796514 -6.9003556 20.745383 -15.878923 -212.18482 0 1444000 -212.1849 -212.1849 -0.033415721 -0.12652828 -0.073236374 0.099517494 -212.1849 0 1444100 -212.1849 -212.1849 0.15290256 0.23697903 0.1494845 0.07224415 -212.1849 0 1444200 -212.1849 -212.1849 -0.10968116 -0.018433016 -0.08176223 -0.22884824 -212.1849 0 1444300 -212.1849 -212.1849 0.00098651933 -0.001440343 0.0038438943 0.00055600669 -212.1849 0 1444400 -212.1849 -212.1849 6.8900743e-05 -0.00015472076 -7.1818453e-05 0.00043324144 -212.1849 0 1444500 -212.1849 -212.1849 5.706236e-06 1.94256e-05 3.0775771e-06 -5.384469e-06 -212.1849 0 1444600 -212.1849 -212.1849 -3.9396346e-09 1.6924721e-08 -3.5091849e-08 6.3482235e-09 -212.1849 0 1444634 -212.1849 -212.1849 -8.29716e-08 -2.4179182e-07 -4.1542549e-08 3.4419572e-08 -212.1849 0 Loop time of 24.049 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.1839774 -212.184897444 -212.184897444 Force two-norm initial, final = 0.403217 7.78002e-10 Force max component initial, final = 0.321351 7.57595e-10 Final line search alpha, max atom move = 1 7.57595e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.096 | 22.096 | 22.096 | 0.0 | 91.88 Neigh | 0.47417 | 0.47417 | 0.47417 | 0.0 | 1.97 Comm | 0.47658 | 0.47658 | 0.47658 | 0.0 | 1.98 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.09 Other | | 0.9795 | | | 4.07 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: 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 = 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 : 1444634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444634 -212.23116 -212.23116 -17.821299 78.082702 -25.840751 -105.70585 -212.23116 0 1444700 -212.23219 -212.23219 1.7944277 -2.6568861 -0.096870803 8.1370401 -212.23219 0 1444800 -212.23222 -212.23222 -1.9658544 -2.5697953 -1.5236491 -1.8041187 -212.23222 0 1444900 -212.23223 -212.23223 0.6747038 0.87479432 0.92558624 0.22373084 -212.23223 0 1445000 -212.23223 -212.23223 -0.071300373 -0.19453436 0.021187541 -0.040554298 -212.23223 0 1445100 -212.23223 -212.23223 -0.081075612 -0.11479642 0.010172536 -0.13860295 -212.23223 0 1445200 -212.23223 -212.23223 -0.09252838 -0.060433064 -0.14097113 -0.076180949 -212.23223 0 1445300 -212.23223 -212.23223 -0.05794822 -0.026862592 -0.040295758 -0.10668631 -212.23223 0 1445400 -212.23223 -212.23223 0.0099452654 0.013729072 0.011650241 0.0044564837 -212.23223 0 1445500 -212.23223 -212.23223 0.0017006356 0.0011237597 0.00073825294 0.0032398941 -212.23223 0 1445600 -212.23223 -212.23223 0.00015571295 0.00012381453 0.00011950574 0.00022381857 -212.23223 0 1445700 -212.23223 -212.23223 -4.2639928e-07 5.5476291e-08 -7.9028924e-07 -5.443849e-07 -212.23223 0 1445800 -212.23223 -212.23223 -1.8205214e-09 -1.0486484e-08 4.714318e-09 3.1060128e-10 -212.23223 0 1445900 -212.23223 -212.23223 6.6265544e-11 2.903239e-09 -5.9394387e-09 3.2349963e-09 -212.23223 0 1445949 -212.23223 -212.23223 -1.1006031e-09 -1.8967828e-09 -1.3468464e-09 -5.8179912e-11 -212.23223 0 Loop time of 40.9883 on 1 procs for 1315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.231157217 -212.232228428 -212.232228428 Force two-norm initial, final = 0.426143 7.85461e-12 Force max component initial, final = 0.331293 5.94198e-12 Final line search alpha, max atom move = 1 5.94198e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.42 | 37.42 | 37.42 | 0.0 | 91.29 Neigh | 1.4241 | 1.4241 | 1.4241 | 0.0 | 3.47 Comm | 0.62276 | 0.62276 | 0.62276 | 0.0 | 1.52 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.0028074 | 0.0028074 | 0.0028074 | 0.0 | 0.01 Other | | 1.518 | | | 3.70 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: 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 = 151 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 : 1445949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445949 -212.27906 -212.27906 -19.876179 78.950287 -29.663647 -108.91518 -212.27906 0 1446000 -212.28012 -212.28012 -16.51667 -12.690346 -28.325668 -8.5339955 -212.28012 0 1446100 -212.28018 -212.28018 0.96311102 1.1771389 0.2327192 1.479475 -212.28018 0 1446200 -212.28018 -212.28018 0.05927816 0.25933398 0.2125711 -0.2940706 -212.28018 0 1446300 -212.28018 -212.28018 -0.052998905 -0.056669445 -0.051548155 -0.050779116 -212.28018 0 1446400 -212.28018 -212.28018 0.0023008397 0.0045649915 0.00080736594 0.0015301616 -212.28018 0 1446500 -212.28018 -212.28018 0.00038492429 -0.00066393607 -0.0016150021 0.003433711 -212.28018 0 1446600 -212.28018 -212.28018 0.00057103404 -0.0047704364 0.0077958587 -0.0013123202 -212.28018 0 1446651 -212.28018 -212.28018 -0.00037415652 -0.0014179141 0.00043814841 -0.00014270392 -212.28018 0 Loop time of 21.9222 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.279056281 -212.280176148 -212.280176148 Force two-norm initial, final = 0.438057 5.28947e-06 Force max component initial, final = 0.3413 4.44111e-06 Final line search alpha, max atom move = 1 4.44111e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 89.40 Neigh | 0.81687 | 0.81687 | 0.81687 | 0.0 | 3.73 Comm | 0.49701 | 0.49701 | 0.49701 | 0.0 | 2.27 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.10 Other | | 0.9877 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1446651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446651 -212.32392 -212.32392 -21.545045 74.528182 -30.415252 -108.74806 -212.32392 0 1446700 -212.3249 -212.3249 3.976065 4.2265161 4.8767263 2.8249527 -212.3249 0 1446800 -212.32494 -212.32494 0.12708962 0.10134932 0.10379582 0.17612371 -212.32494 0 1446900 -212.32494 -212.32494 -0.074591213 0.018615486 0.039146116 -0.28153524 -212.32494 0 1447000 -212.32494 -212.32494 -0.10623117 -0.018757337 -0.20156235 -0.098373816 -212.32494 0 1447100 -212.32494 -212.32494 -0.016331034 0.052796324 -0.037204503 -0.064584922 -212.32494 0 1447200 -212.32494 -212.32494 -0.00056509336 -0.00050920888 -0.00061238184 -0.00057368936 -212.32494 0 1447300 -212.32494 -212.32494 -1.1493702e-06 1.7854895e-06 -4.0176518e-07 -4.8318349e-06 -212.32494 0 1447400 -212.32494 -212.32494 8.4656851e-07 1.7267543e-06 1.8207037e-06 -1.0077525e-06 -212.32494 0 1447500 -212.32494 -212.32494 -1.5069794e-09 6.5119578e-09 -3.7977091e-09 -7.2351869e-09 -212.32494 0 1447570 -212.32494 -212.32494 7.5098774e-10 6.3775859e-10 5.1237015e-10 1.1028345e-09 -212.32494 0 Loop time of 28.3553 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.323919992 -212.324944188 -212.324944188 Force two-norm initial, final = 0.429639 5.589e-12 Force max component initial, final = 0.340727 3.45593e-12 Final line search alpha, max atom move = 1 3.45593e-12 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.335 | 26.335 | 26.335 | 0.0 | 92.88 Neigh | 0.51961 | 0.51961 | 0.51961 | 0.0 | 1.83 Comm | 0.4753 | 0.4753 | 0.4753 | 0.0 | 1.68 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.08 Other | | 1.002 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1447570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447570 -212.36154 -212.36154 -14.824413 69.450673 -27.834905 -86.089007 -212.36154 0 1447600 -212.36217 -212.36217 9.9893623 21.260569 9.4535137 -0.74599571 -212.36217 0 1447700 -212.36224 -212.36224 0.32945723 -1.5657273 0.82822576 1.7258733 -212.36224 0 1447800 -212.36226 -212.36226 -0.48488581 -0.82476731 0.25102187 -0.88091198 -212.36226 0 1447900 -212.36226 -212.36226 -0.26629164 0.15776586 -0.068204858 -0.88843593 -212.36226 0 1448000 -212.36226 -212.36226 0.011989489 -0.083892107 0.034231083 0.085629492 -212.36226 0 1448100 -212.36226 -212.36226 -0.013031621 0.0085212656 -0.049099868 0.0014837403 -212.36226 0 1448200 -212.36226 -212.36226 -0.14894931 -0.19788775 -0.10991442 -0.13904577 -212.36226 0 1448300 -212.36226 -212.36226 0.030295241 0.063543069 0.052881874 -0.02553922 -212.36226 0 1448400 -212.36226 -212.36226 -4.8366368e-05 -0.0035772112 -0.0014723389 0.004904451 -212.36226 0 1448500 -212.36226 -212.36226 4.2582226e-06 -7.6381133e-06 1.6759867e-06 1.8736795e-05 -212.36226 0 1448557 -212.36226 -212.36226 1.7147512e-06 -3.8334378e-06 2.3008033e-06 6.6768882e-06 -212.36226 0 Loop time of 30.9078 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.361537595 -212.362257268 -212.362257268 Force two-norm initial, final = 0.362037 2.52456e-08 Force max component initial, final = 0.269693 2.092e-08 Final line search alpha, max atom move = 1 2.092e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.404 | 28.404 | 28.404 | 0.0 | 91.90 Neigh | 0.84235 | 0.84235 | 0.84235 | 0.0 | 2.73 Comm | 0.45685 | 0.45685 | 0.45685 | 0.0 | 1.48 Output | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.07 Modify | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 0.01 Other | | 1.182 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1448557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448557 -212.38768 -212.38768 -9.5529011 55.88821 -25.124693 -59.42222 -212.38768 0 1448600 -212.38802 -212.38802 0.73205651 2.3226607 -0.070003948 -0.056487273 -212.38802 0 1448700 -212.38805 -212.38805 -0.080792199 0.49013545 -0.93603088 0.20351883 -212.38805 0 1448800 -212.38805 -212.38805 -0.014929059 -0.0072448621 -0.031493478 -0.006048837 -212.38805 0 1448900 -212.38805 -212.38805 0.0080445764 0.01461112 0.00614936 0.0033732493 -212.38805 0 1449000 -212.38805 -212.38805 4.1626467e-05 0.00096961497 0.00040418281 -0.0012489184 -212.38805 0 1449100 -212.38805 -212.38805 3.276626e-07 6.7023771e-07 4.569117e-07 -1.4416161e-07 -212.38805 0 1449200 -212.38805 -212.38805 1.9840439e-08 2.0402344e-08 1.4215419e-07 -1.0303522e-07 -212.38805 0 1449203 -212.38805 -212.38805 -1.6740895e-09 1.5884072e-09 -3.1048277e-09 -3.5058478e-09 -212.38805 0 Loop time of 20.0111 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 = -212.387682721 -212.388047064 -212.388047064 Force two-norm initial, final = 0.270472 1.58044e-10 Force max component initial, final = 0.186133 3.42865e-11 Final line search alpha, max atom move = 1 3.42865e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.699 | 18.699 | 18.699 | 0.0 | 93.44 Neigh | 0.26161 | 0.26161 | 0.26161 | 0.0 | 1.31 Comm | 0.29337 | 0.29337 | 0.29337 | 0.0 | 1.47 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.01 Other | | 0.7553 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1449203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449203 -212.39899 -212.39899 -4.171293 35.836916 -22.417229 -25.933566 -212.39899 0 1449300 -212.39907 -212.39907 -2.2630125 -2.3010212 -2.4372128 -2.0508035 -212.39907 0 1449400 -212.39907 -212.39907 0.2771965 0.081644366 0.16247064 0.58747448 -212.39907 0 1449500 -212.39907 -212.39907 -0.16830131 -0.3957315 -0.1295745 0.020402072 -212.39907 0 1449600 -212.39907 -212.39907 -0.1371134 -0.34706968 -0.2780621 0.21379159 -212.39907 0 1449700 -212.39907 -212.39907 0.040017181 -0.010982917 -0.066622318 0.19765678 -212.39907 0 1449800 -212.39907 -212.39907 0.012681551 0.012990894 0.015042094 0.010011664 -212.39907 0 1449900 -212.39907 -212.39907 -0.00025900454 -1.9408715e-05 9.6649884e-05 -0.0008542548 -212.39907 0 1449999 -212.39907 -212.39907 2.8755082e-08 6.7335656e-08 2.9077816e-08 -1.0148227e-08 -212.39907 0 Loop time of 24.0671 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.398987918 -212.399072225 -212.399072225 Force two-norm initial, final = 0.156477 1.06565e-09 Force max component initial, final = 0.112247 2.10865e-10 Final line search alpha, max atom move = 0.5 1.05432e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.392 | 22.392 | 22.392 | 0.0 | 93.04 Neigh | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.61 Comm | 0.36706 | 0.36706 | 0.36706 | 0.0 | 1.53 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.09 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.01 Other | | 1.138 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1449999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449999 -212.39328 -212.39328 4.8970844 12.870918 -13.431451 15.251786 -212.39328 0 1450000 -212.39328 -212.39328 -4.1592272 -1.1037628 -6.0576468 -5.316272 -212.39328 0 1450100 -212.39331 -212.39331 0.28977016 0.29834728 -0.22407327 0.79503647 -212.39331 0 1450200 -212.39331 -212.39331 0.34051767 0.042825093 0.68872693 0.29000098 -212.39331 0 1450300 -212.39331 -212.39331 -0.058200531 -0.64698854 0.72341168 -0.25102474 -212.39331 0 1450400 -212.39331 -212.39331 -0.08160938 -0.16114685 -0.051379465 -0.032301828 -212.39331 0 1450500 -212.39331 -212.39331 0.0060423406 0.0061221201 0.0062369572 0.0057679447 -212.39331 0 1450600 -212.39331 -212.39331 0.0047313536 -0.00028761971 0.0096899382 0.0047917425 -212.39331 0 1450700 -212.39331 -212.39331 0.0047783475 0.0018484687 0.0033972348 0.0090893389 -212.39331 0 1450753 -212.39331 -212.39331 3.4102475e-05 0.00086494103 0.0013397277 -0.0021023613 -212.39331 0 Loop time of 22.7735 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.393279394 -212.393312763 -212.393312763 Force two-norm initial, final = 0.0762647 9.71903e-06 Force max component initial, final = 0.0477696 6.58466e-06 Final line search alpha, max atom move = 1 6.58466e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.319 | 21.319 | 21.319 | 0.0 | 93.61 Neigh | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.73 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.55 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.01 Other | | 1.16 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 1450753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450753 -212.37053 -212.37053 9.3022415 -12.370852 -12.209216 52.486793 -212.37053 0 1450800 -212.37078 -212.37078 -0.48792434 -0.51982882 -0.46873301 -0.47521118 -212.37078 0 1450900 -212.37079 -212.37079 -0.088434342 -0.17091791 -0.15129321 0.056908098 -212.37079 0 1451000 -212.37079 -212.37079 -0.46075146 -0.29190755 -1.0646343 -0.025712569 -212.37079 0 1451100 -212.37079 -212.37079 0.079395478 0.050970556 0.10685507 0.08036081 -212.37079 0 1451200 -212.37079 -212.37079 -0.012301756 0.027277382 -0.031289485 -0.032893164 -212.37079 0 1451300 -212.37079 -212.37079 -5.7381e-05 -6.3091515e-05 -9.2812671e-05 -1.6238814e-05 -212.37079 0 1451400 -212.37079 -212.37079 1.5484657e-05 -4.7948163e-06 -3.389836e-06 5.4638622e-05 -212.37079 0 1451500 -212.37079 -212.37079 -4.8543243e-06 -4.4823731e-06 -5.1167673e-06 -4.9638326e-06 -212.37079 0 1451560 -212.37079 -212.37079 4.810277e-09 -7.8530396e-09 -1.1387399e-08 3.367127e-08 -212.37079 0 Loop time of 24.7227 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 = -212.370532701 -212.370794107 -212.370794107 Force two-norm initial, final = 0.177003 1.15688e-10 Force max component initial, final = 0.164398 1.05455e-10 Final line search alpha, max atom move = 1 1.05455e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.902 | 22.902 | 22.902 | 0.0 | 92.64 Neigh | 0.27854 | 0.27854 | 0.27854 | 0.0 | 1.13 Comm | 0.38212 | 0.38212 | 0.38212 | 0.0 | 1.55 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.01 Other | | 1.157 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451560 -212.33239 -212.33239 18.716183 -33.761708 -5.114202 95.024459 -212.33239 0 1451600 -212.33305 -212.33305 -1.2348192 6.3572665 -10.204285 0.14256072 -212.33305 0 1451700 -212.33312 -212.33312 0.92291931 -0.083905638 -2.6630094 5.5156729 -212.33312 0 1451800 -212.33313 -212.33313 0.06585725 0.016943378 0.13577941 0.044848958 -212.33313 0 1451900 -212.33313 -212.33313 -0.063618944 0.11171357 -0.2159177 -0.086652701 -212.33313 0 1452000 -212.33313 -212.33313 -0.00023182191 -0.0057159266 2.936454e-05 0.0049910963 -212.33313 0 1452100 -212.33313 -212.33313 0.0038706362 0.0072236401 0.0052845024 -0.00089623402 -212.33313 0 1452200 -212.33313 -212.33313 8.5877866e-07 1.4041034e-05 -4.9782311e-05 3.8317614e-05 -212.33313 0 1452300 -212.33313 -212.33313 7.4396598e-06 8.8593697e-06 5.9999699e-06 7.4596398e-06 -212.33313 0 1452399 -212.33313 -212.33313 -5.240055e-08 -3.677532e-08 -5.283301e-09 -1.1514303e-07 -212.33313 0 Loop time of 26.0386 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 = -212.332394818 -212.333130287 -212.333130287 Force two-norm initial, final = 0.322143 3.79471e-10 Force max component initial, final = 0.297651 3.60617e-10 Final line search alpha, max atom move = 1 3.60617e-10 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.699 | 23.699 | 23.699 | 0.0 | 91.02 Neigh | 0.73511 | 0.73511 | 0.73511 | 0.0 | 2.82 Comm | 0.4059 | 0.4059 | 0.4059 | 0.0 | 1.56 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.09 Other | | 1.176 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1452399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452399 -212.28232 -212.28232 21.760221 -53.861249 -1.6380713 120.77999 -212.28232 0 1452400 -212.28241 -212.28241 -15.627758 -22.395095 -7.7787957 -16.709383 -212.28241 0 1452500 -212.28353 -212.28353 -3.8536173 -0.70747947 -5.7282092 -5.1251633 -212.28353 0 1452600 -212.28355 -212.28355 -0.091956013 -0.47706448 0.14774715 0.053449296 -212.28355 0 1452700 -212.28355 -212.28355 -0.081497382 -0.53882473 -0.76848331 1.0628159 -212.28355 0 1452800 -212.28355 -212.28355 -0.096719138 0.64138435 -0.15745155 -0.77409021 -212.28355 0 1452900 -212.28355 -212.28355 -0.070500793 -0.081417284 -0.05950864 -0.070576454 -212.28355 0 1453000 -212.28355 -212.28355 -0.069512942 -0.10097879 -0.045154542 -0.062405491 -212.28355 0 1453100 -212.28355 -212.28355 0.0013556317 0.0030151248 -0.0047427652 0.0057945356 -212.28355 0 1453200 -212.28355 -212.28355 4.2128254e-07 -6.3031076e-06 -3.2607388e-06 1.0827694e-05 -212.28355 0 1453300 -212.28355 -212.28355 -8.6358953e-09 -1.502006e-08 -1.962339e-08 8.7357639e-09 -212.28355 0 1453400 -212.28355 -212.28355 -1.0544623e-09 4.2233732e-10 -6.3200582e-11 -3.5225237e-09 -212.28355 0 1453489 -212.28355 -212.28355 -5.2950152e-10 -7.659811e-10 -6.1406397e-10 -2.0845949e-10 -212.28355 0 Loop time of 33.526 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 = -212.282319461 -212.283551169 -212.283551169 Force two-norm initial, final = 0.422094 4.18052e-12 Force max component initial, final = 0.378374 2.40057e-12 Final line search alpha, max atom move = 1 2.40057e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.886 | 30.886 | 30.886 | 0.0 | 92.13 Neigh | 0.69525 | 0.69525 | 0.69525 | 0.0 | 2.07 Comm | 0.53397 | 0.53397 | 0.53397 | 0.0 | 1.59 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.039037 | 0.039037 | 0.039037 | 0.0 | 0.12 Other | | 1.371 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1453489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453489 -212.22448 -212.22448 24.25509 -67.447774 0.9314248 139.28162 -212.22448 0 1453500 -212.22572 -212.22572 3.3975476 3.2899162 3.0493671 3.8533597 -212.22572 0 1453600 -212.22612 -212.22612 -0.66482233 -2.801368 0.69834513 0.1085559 -212.22612 0 1453700 -212.22612 -212.22612 -0.1768694 -0.32417468 -0.08838885 -0.11804465 -212.22612 0 1453800 -212.22612 -212.22612 0.018101668 0.061208467 0.028867018 -0.035770482 -212.22612 0 1453900 -212.22612 -212.22612 -0.054012514 -0.070768863 -0.055811502 -0.035457177 -212.22612 0 1454000 -212.22612 -212.22612 0.0019785426 0.0014386884 0.0022926027 0.0022043366 -212.22612 0 1454045 -212.22612 -212.22612 -1.4405673e-07 -2.2526011e-05 4.9804509e-05 -2.7710668e-05 -212.22612 0 Loop time of 17.2813 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 = -212.22448038 -212.226124681 -212.226124681 Force two-norm initial, final = 0.493848 4.37865e-07 Force max component initial, final = 0.436401 1.56063e-07 Final line search alpha, max atom move = 1 1.56063e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.701 | 15.701 | 15.701 | 0.0 | 90.85 Neigh | 0.56907 | 0.56907 | 0.56907 | 0.0 | 3.29 Comm | 0.25943 | 0.25943 | 0.25943 | 0.0 | 1.50 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.7505 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1454045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454045 -212.16318 -212.16318 24.951819 -77.153297 5.4440518 146.5647 -212.16318 0 1454100 -212.16495 -212.16495 -1.8609964 0.3943744 -4.2617901 -1.7155735 -212.16495 0 1454200 -212.16501 -212.16501 -0.34698247 -0.6249722 0.065591758 -0.48156696 -212.16501 0 1454300 -212.16501 -212.16501 -0.23663899 0.076210667 -0.47145068 -0.31467696 -212.16501 0 1454400 -212.16501 -212.16501 0.1535405 0.21826602 0.2202603 0.022095167 -212.16501 0 1454500 -212.16501 -212.16501 0.0041162641 0.0022152995 0.028212769 -0.018079276 -212.16501 0 1454600 -212.16501 -212.16501 0.00011451657 0.0023565579 0.0018046394 -0.0038176477 -212.16501 0 1454700 -212.16501 -212.16501 -0.0035848282 -0.00062035373 -0.00093467133 -0.0091994595 -212.16501 0 1454800 -212.16501 -212.16501 2.2101768e-06 3.9669719e-05 1.9720484e-05 -5.2759672e-05 -212.16501 0 1454900 -212.16501 -212.16501 -2.2351112e-08 -1.1735005e-07 -3.1607761e-08 8.1904481e-08 -212.16501 0 1455000 -212.16501 -212.16501 5.9981037e-10 2.0826491e-09 2.8130798e-09 -3.0962978e-09 -212.16501 0 1455100 -212.16501 -212.16501 -8.7274887e-10 -2.5053493e-09 3.1697147e-09 -3.282612e-09 -212.16501 0 1455178 -212.16501 -212.16501 1.1820325e-10 4.7824394e-10 4.7434821e-10 -5.9798241e-10 -212.16501 0 Loop time of 34.7881 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 = -212.163180564 -212.165012741 -212.165012741 Force two-norm initial, final = 0.528881 5.16804e-12 Force max component initial, final = 0.459298 1.87355e-12 Final line search alpha, max atom move = 1 1.87355e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.48 | 32.48 | 32.48 | 0.0 | 93.37 Neigh | 0.34436 | 0.34436 | 0.34436 | 0.0 | 0.99 Comm | 0.56808 | 0.56808 | 0.56808 | 0.0 | 1.63 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.039122 | 0.039122 | 0.039122 | 0.0 | 0.11 Other | | 1.356 | | | 3.90 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: 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 = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455178 -212.19661 -212.19661 -14.161583 2.5925366 31.676702 -76.753988 -212.19661 0 1455200 -212.197 -212.197 1.8671284 0.12559093 6.0149928 -0.53919848 -212.197 0 1455300 -212.19708 -212.19708 -1.0364608 -1.5995553 -0.67501055 -0.8348166 -212.19708 0 1455400 -212.19709 -212.19709 0.23484641 0.19127186 0.12869951 0.38456787 -212.19709 0 1455500 -212.1971 -212.1971 0.31717131 0.64902317 0.31200339 -0.0095126103 -212.1971 0 1455600 -212.1971 -212.1971 0.03126079 -0.00069857491 0.071674124 0.02280682 -212.1971 0 1455700 -212.1971 -212.1971 -0.0044955957 -0.025818295 0.022556346 -0.010224838 -212.1971 0 1455800 -212.1971 -212.1971 0.009575844 0.026877524 -0.0097292631 0.011579271 -212.1971 0 1455900 -212.1971 -212.1971 7.3708245e-06 0.00072979954 0.00058417965 -0.0012918667 -212.1971 0 1456000 -212.1971 -212.1971 -3.1843731e-08 1.0983956e-08 -3.6938162e-08 -6.9576986e-08 -212.1971 0 1456100 -212.1971 -212.1971 8.73212e-09 7.9089923e-09 1.0099203e-08 8.1881646e-09 -212.1971 0 1456199 -212.1971 -212.1971 1.0772284e-08 1.9890485e-08 2.4357233e-09 9.9906428e-09 -212.1971 0 Loop time of 31.6839 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 = -212.196605453 -212.19709666 -212.19709666 Force two-norm initial, final = 0.265259 7.03415e-11 Force max component initial, final = 0.240572 6.23373e-11 Final line search alpha, max atom move = 1 6.23373e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.87 | 28.87 | 28.87 | 0.0 | 91.12 Neigh | 0.88588 | 0.88588 | 0.88588 | 0.0 | 2.80 Comm | 0.48115 | 0.48115 | 0.48115 | 0.0 | 1.52 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 0.01 Other | | 1.444 | | | 4.56 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: 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 = 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 : 1456199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456199 -212.13811 -212.13811 22.934625 -81.819324 14.342003 136.2812 -212.13811 0 1456200 -212.13825 -212.13825 -17.132909 -25.697673 -2.3730183 -23.328036 -212.13825 0 1456300 -212.1397 -212.1397 -0.1127042 -0.15395636 -0.066434018 -0.11772221 -212.1397 0 1456400 -212.1397 -212.1397 0.082665094 0.0027482855 0.1524225 0.092824497 -212.1397 0 1456500 -212.1397 -212.1397 0.060500693 0.096702892 0.041040843 0.043758346 -212.1397 0 1456600 -212.1397 -212.1397 -0.0014775573 -0.0030993436 -0.0021613385 0.0008280103 -212.1397 0 1456700 -212.1397 -212.1397 3.3645228e-05 2.4127055e-05 2.3728786e-05 5.3079843e-05 -212.1397 0 1456706 -212.1397 -212.1397 1.6863601e-06 4.0562598e-07 -2.4006957e-06 7.05415e-06 -212.1397 0 Loop time of 15.9309 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.138107748 -212.139702794 -212.139702794 Force two-norm initial, final = 0.508925 8.56298e-08 Force max component initial, final = 0.427106 2.21036e-08 Final line search alpha, max atom move = 0.5 1.10518e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.631 | 14.631 | 14.631 | 0.0 | 91.84 Neigh | 0.3384 | 0.3384 | 0.3384 | 0.0 | 2.12 Comm | 0.22318 | 0.22318 | 0.22318 | 0.0 | 1.40 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.01 Other | | 0.7371 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 1456706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456706 -212.08372 -212.08372 24.913495 -76.342765 14.834501 136.24875 -212.08372 0 1456800 -212.08517 -212.08517 -0.077479456 0.30081983 0.28562362 -0.81888181 -212.08517 0 1456900 -212.08519 -212.08519 -0.10301975 0.50525384 -0.23952216 -0.57479095 -212.08519 0 1457000 -212.08519 -212.08519 0.031963321 0.031056495 0.060569883 0.0042635834 -212.08519 0 1457100 -212.08519 -212.08519 -0.00037481855 0.020344255 0.0054882917 -0.026957002 -212.08519 0 1457200 -212.08519 -212.08519 1.1154598e-05 3.1397097e-05 0.0001167619 -0.00011469521 -212.08519 0 1457300 -212.08519 -212.08519 1.2146992e-05 -2.4748612e-05 -8.0477866e-06 6.9237374e-05 -212.08519 0 1457400 -212.08519 -212.08519 -1.3449512e-07 -1.2459021e-07 -1.1039276e-07 -1.6850239e-07 -212.08519 0 1457500 -212.08519 -212.08519 1.074449e-08 -1.0829307e-08 2.2290896e-08 2.0771882e-08 -212.08519 0 1457600 -212.08519 -212.08519 -6.967643e-10 -2.3366384e-09 2.1455188e-10 3.1793613e-11 -212.08519 0 1457621 -212.08519 -212.08519 -5.9599902e-09 -1.523141e-08 -5.867571e-09 3.2190101e-09 -212.08519 0 Loop time of 28.6166 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 = -212.083719112 -212.085187451 -212.085187451 Force two-norm initial, final = 0.499881 5.31951e-11 Force max component initial, final = 0.427076 4.77651e-11 Final line search alpha, max atom move = 1 4.77651e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.198 | 26.198 | 26.198 | 0.0 | 91.55 Neigh | 0.8 | 0.8 | 0.8 | 0.0 | 2.80 Comm | 0.51764 | 0.51764 | 0.51764 | 0.0 | 1.81 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.022383 | 0.022383 | 0.022383 | 0.0 | 0.08 Other | | 1.078 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1457621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457621 -212.03525 -212.03525 21.26298 -71.36227 12.782469 122.36874 -212.03525 0 1457700 -212.03639 -212.03639 -7.3973473 -4.7480333 -9.0576041 -8.3864047 -212.03639 0 1457800 -212.03642 -212.03642 -0.30694259 -0.37305123 -0.13560077 -0.41217577 -212.03642 0 1457900 -212.03642 -212.03642 -0.32369993 -0.41456036 -0.16283991 -0.39369952 -212.03642 0 1458000 -212.03642 -212.03642 -0.15739202 -0.12855564 -0.1789385 -0.16468192 -212.03642 0 1458100 -212.03642 -212.03642 0.029104378 0.029682789 0.065133941 -0.0075035948 -212.03642 0 1458200 -212.03642 -212.03642 -0.00017425762 -0.0010612077 0.0093836817 -0.0088452468 -212.03642 0 1458300 -212.03642 -212.03642 -0.002754348 -0.00374991 -0.0020996096 -0.0024135244 -212.03642 0 1458400 -212.03642 -212.03642 -3.6820166e-05 0.00053990534 0.00053083279 -0.0011811986 -212.03642 0 1458428 -212.03642 -212.03642 -1.8621206e-06 2.952521e-06 -5.2616399e-06 -3.277243e-06 -212.03642 0 Loop time of 25.0193 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 = -212.035251093 -212.036420515 -212.036420515 Force two-norm initial, final = 0.45305 2.593e-07 Force max component initial, final = 0.383637 6.11419e-08 Final line search alpha, max atom move = 1 6.11419e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.937 | 22.937 | 22.937 | 0.0 | 91.68 Neigh | 0.67195 | 0.67195 | 0.67195 | 0.0 | 2.69 Comm | 0.30764 | 0.30764 | 0.30764 | 0.0 | 1.23 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.01 Other | | 1.101 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1458428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458428 -211.99497 -211.99497 15.630357 -62.243247 10.459135 98.675182 -211.99497 0 1458500 -211.99575 -211.99575 2.4207823 -1.8480355 1.9921907 7.1181917 -211.99575 0 1458600 -211.99577 -211.99577 -0.1095632 -0.23026334 -0.018350398 -0.080075868 -211.99577 0 1458700 -211.99577 -211.99577 -0.059688094 -0.23343571 0.099144494 -0.044773062 -211.99577 0 1458800 -211.99577 -211.99577 0.017846412 -0.034129662 0.051982648 0.03568625 -211.99577 0 1458900 -211.99577 -211.99577 -0.029891603 0.031549043 -0.0096074017 -0.11161645 -211.99577 0 1459000 -211.99577 -211.99577 0.0058153007 0.00038146667 -0.0026391187 0.019703554 -211.99577 0 1459100 -211.99577 -211.99577 0.0067378167 -0.0010129724 -2.5907421e-05 0.02125233 -211.99577 0 1459125 -211.99577 -211.99577 -0.009816823 -0.013832408 -0.014372186 -0.0012458748 -211.99577 0 Loop time of 21.6789 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 = -211.994972164 -211.995770368 -211.995770368 Force two-norm initial, final = 0.37326 6.29069e-05 Force max component initial, final = 0.309407 4.50673e-05 Final line search alpha, max atom move = 1 4.50673e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.997 | 19.997 | 19.997 | 0.0 | 92.24 Neigh | 0.48752 | 0.48752 | 0.48752 | 0.0 | 2.25 Comm | 0.27874 | 0.27874 | 0.27874 | 0.0 | 1.29 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.10 Other | | 0.8936 | | | 4.12 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: 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 = 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 : 1459125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459125 -211.96445 -211.96445 14.237368 -41.485834 9.1227121 75.075225 -211.96445 0 1459200 -211.96492 -211.96492 -0.13497332 -0.30907182 -0.12192047 0.026072338 -211.96492 0 1459300 -211.96493 -211.96493 0.060782337 0.1955747 -0.026433094 0.013205402 -211.96493 0 1459400 -211.96493 -211.96493 -0.0039131428 -0.0012329105 -0.0077713319 -0.0027351861 -211.96493 0 1459500 -211.96493 -211.96493 -5.6665122e-05 -6.0113707e-05 -5.673019e-05 -5.3151469e-05 -211.96493 0 1459600 -211.96493 -211.96493 1.8058946e-07 1.731058e-07 1.976143e-07 1.7104828e-07 -211.96493 0 1459700 -211.96493 -211.96493 -4.3498518e-08 -4.1194524e-08 -2.8108445e-08 -6.1192585e-08 -211.96493 0 1459777 -211.96493 -211.96493 7.1768803e-10 9.7540768e-10 1.323649e-09 -1.4599256e-10 -211.96493 0 Loop time of 20.1096 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.964449538 -211.964927524 -211.964927524 Force two-norm initial, final = 0.275288 6.12415e-12 Force max component initial, final = 0.235436 4.15123e-12 Final line search alpha, max atom move = 1 4.15123e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.615 | 18.615 | 18.615 | 0.0 | 92.57 Neigh | 0.34111 | 0.34111 | 0.34111 | 0.0 | 1.70 Comm | 0.23208 | 0.23208 | 0.23208 | 0.0 | 1.15 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.01 Other | | 0.9197 | | | 4.57 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: 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 = 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 : 1459777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459777 -211.94468 -211.94468 7.420366 -31.256601 5.6179245 47.899775 -211.94468 0 1459800 -211.94485 -211.94485 -0.521483 1.2543813 -1.1490863 -1.6697439 -211.94485 0 1459900 -211.94487 -211.94487 0.072967303 -0.071944488 0.20312105 0.087725344 -211.94487 0 1460000 -211.94487 -211.94487 -0.091108406 -0.070343167 -0.23957975 0.036597698 -211.94487 0 1460100 -211.94487 -211.94487 -0.012131005 0.058748461 -0.051365389 -0.043776086 -211.94487 0 1460200 -211.94487 -211.94487 0.00093483851 -0.0034282484 0.0094444295 -0.0032116655 -211.94487 0 1460300 -211.94487 -211.94487 -1.9424062e-08 -2.3554634e-07 6.7917388e-07 -5.0189972e-07 -211.94487 0 1460400 -211.94487 -211.94487 -1.7383242e-07 -1.1719177e-07 -1.4304998e-07 -2.612555e-07 -211.94487 0 1460500 -211.94487 -211.94487 -4.1412323e-10 -1.9520508e-09 4.1384513e-09 -3.4287702e-09 -211.94487 0 1460600 -211.94487 -211.94487 1.2402653e-10 -1.7431267e-09 -2.1947822e-09 4.3099884e-09 -211.94487 0 1460700 -211.94487 -211.94487 1.1874347e-09 -1.3697227e-09 4.8689511e-09 6.3075674e-11 -211.94487 0 1460732 -211.94487 -211.94487 -1.8186105e-10 -8.2439205e-10 -1.6997445e-09 1.9785535e-09 -211.94487 0 Loop time of 29.2179 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.944677857 -211.944871841 -211.944871841 Force two-norm initial, final = 0.183281 1.09768e-11 Force max component initial, final = 0.150233 6.20522e-12 Final line search alpha, max atom move = 1 6.20522e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.355 | 27.355 | 27.355 | 0.0 | 93.62 Neigh | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.43 Comm | 0.27132 | 0.27132 | 0.27132 | 0.0 | 0.93 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.042923 | 0.042923 | 0.042923 | 0.0 | 0.15 Other | | 1.422 | | | 4.87 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: 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 = 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 : 1460732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460732 -211.93628 -211.93628 4.9393019 -9.5878705 1.9053807 22.500396 -211.93628 0 1460800 -211.93632 -211.93632 0.032283291 -0.72050436 0.47368373 0.3436705 -211.93632 0 1460900 -211.93632 -211.93632 0.098785547 -0.08039409 0.061507848 0.31524288 -211.93632 0 1461000 -211.93632 -211.93632 -0.0031267165 0.019780264 -0.0087092145 -0.020451198 -211.93632 0 1461100 -211.93632 -211.93632 -0.0014972419 -0.0014310463 -0.00033260916 -0.0027280704 -211.93632 0 1461200 -211.93632 -211.93632 7.1382217e-05 0.00011804205 8.5783852e-05 1.0320751e-05 -211.93632 0 1461243 -211.93632 -211.93632 1.4125135e-06 6.2925725e-06 -2.0335975e-06 -2.1434568e-08 -211.93632 0 Loop time of 15.7119 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.93627544 -211.936318159 -211.936318159 Force two-norm initial, final = 0.07845 1.01906e-07 Force max component initial, final = 0.0705748 2.03167e-08 Final line search alpha, max atom move = 1 2.03167e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.908 | 14.908 | 14.908 | 0.0 | 94.88 Neigh | 0.054987 | 0.054987 | 0.054987 | 0.0 | 0.35 Comm | 0.21992 | 0.21992 | 0.21992 | 0.0 | 1.40 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.01 Other | | 0.5272 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1461243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461243 -211.93956 -211.93956 -1.1668189 2.3683287 0.69396897 -6.5627543 -211.93956 0 1461300 -211.93957 -211.93957 -0.14772256 0.080316427 0.012846477 -0.53633059 -211.93957 0 1461400 -211.93957 -211.93957 0.27838466 0.69255738 0.20315094 -0.060554329 -211.93957 0 1461500 -211.93957 -211.93957 0.087197461 0.26645923 0.019464938 -0.024331786 -211.93957 0 1461600 -211.93957 -211.93957 -0.0090868302 0.049643626 -0.03053372 -0.046370396 -211.93957 0 1461684 -211.93957 -211.93957 -0.011146962 -0.012509937 -0.01361606 -0.0073148883 -211.93957 0 Loop time of 13.52 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.93956032 -211.939570901 -211.939570901 Force two-norm initial, final = 0.023218 7.1522e-05 Force max component initial, final = 0.0205855 4.27093e-05 Final line search alpha, max atom move = 1 4.27093e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.587 | 12.587 | 12.587 | 0.0 | 93.10 Neigh | 0.075632 | 0.075632 | 0.075632 | 0.0 | 0.56 Comm | 0.3326 | 0.3326 | 0.3326 | 0.0 | 2.46 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.5238 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1461684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461684 -211.95439 -211.95439 -6.3749116 18.631782 -2.8203731 -34.936143 -211.95439 0 1461700 -211.95448 -211.95448 0.30020572 -0.055217914 0.11891896 0.83691611 -211.95448 0 1461800 -211.95449 -211.95449 0.69481303 0.2114405 1.4737613 0.39923729 -211.95449 0 1461900 -211.95449 -211.95449 0.12874385 0.2174176 0.011348808 0.15746515 -211.95449 0 1462000 -211.9545 -211.9545 0.14650892 0.2773854 0.2240105 -0.061869151 -211.9545 0 1462100 -211.9545 -211.9545 0.0070819766 0.051489219 -0.0029560984 -0.027287191 -211.9545 0 1462200 -211.9545 -211.9545 0.0060283106 0.0076568907 -0.003855629 0.01428367 -211.9545 0 1462300 -211.9545 -211.9545 0.0024560103 -0.018398705 0.0074492142 0.018317522 -211.9545 0 1462400 -211.9545 -211.9545 0.010493825 0.010054182 0.011283341 0.010143953 -211.9545 0 1462463 -211.9545 -211.9545 -6.1396841e-06 -3.3087242e-05 -2.6131513e-05 4.0799703e-05 -211.9545 0 Loop time of 23.8022 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 = -211.954391938 -211.954495718 -211.954495718 Force two-norm initial, final = 0.126847 2.70516e-07 Force max component initial, final = 0.109584 1.2798e-07 Final line search alpha, max atom move = 1 1.2798e-07 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.284 | 22.284 | 22.284 | 0.0 | 93.62 Neigh | 0.13564 | 0.13564 | 0.13564 | 0.0 | 0.57 Comm | 0.49679 | 0.49679 | 0.49679 | 0.0 | 2.09 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 0.8835 | | | 3.71 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: 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 = 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 : 1462463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462463 -211.98021 -211.98021 -11.577313 34.746843 -5.8660317 -63.612749 -211.98021 0 1462500 -211.9805 -211.9805 -0.20400757 1.5807355 -1.9014197 -0.29133857 -211.9805 0 1462600 -211.98052 -211.98052 0.40279981 -2.0740647 0.68549449 2.5969697 -211.98052 0 1462700 -211.98053 -211.98053 0.30288881 -0.0096212899 0.6836462 0.23464151 -211.98053 0 1462800 -211.98053 -211.98053 0.23518579 0.096505901 0.54863294 0.060418543 -211.98053 0 1462900 -211.98053 -211.98053 -0.0048606476 0.0022099554 -0.0082450257 -0.0085468726 -211.98053 0 1463000 -211.98053 -211.98053 -0.0069940222 -0.0098211557 -0.012689244 0.0015283328 -211.98053 0 1463100 -211.98053 -211.98053 -0.008091189 -0.0040886852 -0.024110522 0.0039256405 -211.98053 0 1463200 -211.98053 -211.98053 -0.0057164635 -0.0035994259 -0.0063808935 -0.0071690713 -211.98053 0 1463300 -211.98053 -211.98053 1.1704428e-07 1.8477534e-05 -5.1993452e-06 -1.2927056e-05 -211.98053 0 1463400 -211.98053 -211.98053 1.9685959e-06 5.6213062e-06 3.8351758e-06 -3.5506945e-06 -211.98053 0 1463500 -211.98053 -211.98053 -7.4282377e-09 -5.0994796e-08 -5.3911526e-08 8.2621609e-08 -211.98053 0 1463550 -211.98053 -211.98053 -5.5815483e-10 -9.5374559e-09 -1.123826e-08 1.9101251e-08 -211.98053 0 Loop time of 33.5403 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 = -211.980210093 -211.980532873 -211.980532873 Force two-norm initial, final = 0.231847 9.49396e-11 Force max component initial, final = 0.199523 5.99155e-11 Final line search alpha, max atom move = 1 5.99155e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.142 | 31.142 | 31.142 | 0.0 | 92.85 Neigh | 0.48452 | 0.48452 | 0.48452 | 0.0 | 1.44 Comm | 0.4303 | 0.4303 | 0.4303 | 0.0 | 1.28 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0026543 | 0.0026543 | 0.0026543 | 0.0 | 0.01 Other | | 1.481 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1463550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463550 -212.01623 -212.01623 -15.232913 50.780758 -9.0416115 -87.437886 -212.01623 0 1463600 -212.01683 -212.01683 4.3213785 2.3218867 12.246628 -1.604379 -212.01683 0 1463700 -212.01685 -212.01685 -0.36170556 -1.4775544 0.67448179 -0.28204404 -212.01685 0 1463800 -212.01685 -212.01685 -0.057876511 -0.0464911 -0.28966101 0.16252258 -212.01685 0 1463900 -212.01685 -212.01685 0.19047451 0.40862458 0.072485545 0.090313397 -212.01685 0 1464000 -212.01685 -212.01685 -0.0079966388 -0.0069532457 -0.044380602 0.027343931 -212.01685 0 1464100 -212.01685 -212.01685 -0.04239687 -0.098725843 -0.019536724 -0.0089280417 -212.01685 0 1464200 -212.01685 -212.01685 -0.05269963 -0.042167211 -0.074871456 -0.041060223 -212.01685 0 1464300 -212.01685 -212.01685 0.00069358269 0.0040629646 0.0037991925 -0.0057814091 -212.01685 0 1464400 -212.01685 -212.01685 -7.1663932e-06 2.5543603e-05 -4.0151233e-05 -6.8915496e-06 -212.01685 0 1464500 -212.01685 -212.01685 -1.4418513e-07 4.4380042e-08 -3.8836222e-07 -8.857322e-08 -212.01685 0 1464600 -212.01685 -212.01685 1.1346188e-09 7.7341965e-10 1.2786795e-09 1.3517572e-09 -212.01685 0 1464654 -212.01685 -212.01685 -1.0873164e-08 -1.0395959e-08 -4.4971573e-09 -1.7726376e-08 -212.01685 0 Loop time of 34.2077 on 1 procs for 1104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.016229162 -212.016853802 -212.016853802 Force two-norm initial, final = 0.323525 6.90868e-11 Force max component initial, final = 0.274227 5.55998e-11 Final line search alpha, max atom move = 1 5.55998e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.914 | 31.914 | 31.914 | 0.0 | 93.29 Neigh | 0.31347 | 0.31347 | 0.31347 | 0.0 | 0.92 Comm | 0.43393 | 0.43393 | 0.43393 | 0.0 | 1.27 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 0.01 Other | | 1.543 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1464654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464654 -212.06105 -212.06105 -19.308702 61.09408 -11.506691 -107.51349 -212.06105 0 1464700 -212.06196 -212.06196 0.25638177 -0.73459706 -0.53483183 2.0385742 -212.06196 0 1464800 -212.06202 -212.06202 4.5747896 3.8658742 4.5865494 5.2719451 -212.06202 0 1464900 -212.06203 -212.06203 0.36574789 0.0065126545 0.64204774 0.44868326 -212.06203 0 1465000 -212.06203 -212.06203 -0.19472912 -0.11942713 -0.33714304 -0.12761717 -212.06203 0 1465100 -212.06203 -212.06203 -0.04089086 -0.086099411 -0.054572857 0.01799969 -212.06203 0 1465200 -212.06203 -212.06203 0.011432279 0.016198849 -0.015099576 0.033197563 -212.06203 0 1465300 -212.06203 -212.06203 -0.00081157906 0.0054883412 -0.0069403022 -0.00098277616 -212.06203 0 1465400 -212.06203 -212.06203 -8.5046817e-05 -0.0010542868 0.0010656692 -0.00026652283 -212.06203 0 1465413 -212.06203 -212.06203 -0.001281911 -0.001772215 -0.0010525141 -0.001021004 -212.06203 0 Loop time of 23.8089 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.061050275 -212.062027383 -212.062027383 Force two-norm initial, final = 0.395882 7.33736e-06 Force max component initial, final = 0.337146 5.55525e-06 Final line search alpha, max atom move = 1 5.55525e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.423 | 21.423 | 21.423 | 0.0 | 89.98 Neigh | 0.90168 | 0.90168 | 0.90168 | 0.0 | 3.79 Comm | 0.51377 | 0.51377 | 0.51377 | 0.0 | 2.16 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 0.01 Other | | 0.9681 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1465413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465413 -212.11279 -212.11279 -18.171996 72.61745 -11.651255 -115.48218 -212.11279 0 1465500 -212.11403 -212.11403 -0.63598641 -0.15723412 -1.7403325 -0.010392629 -212.11403 0 1465600 -212.11405 -212.11405 0.22372444 0.1804313 0.23283267 0.25790936 -212.11405 0 1465700 -212.11405 -212.11405 0.06127735 0.0036047918 0.054942016 0.12528524 -212.11405 0 1465800 -212.11405 -212.11405 0.025306528 0.034570547 0.017465514 0.023883522 -212.11405 0 1465900 -212.11405 -212.11405 0.0011140699 -0.0030758138 0.0023775683 0.0040404552 -212.11405 0 1466000 -212.11405 -212.11405 0.00025965175 0.00096817101 -0.00099107634 0.00080186059 -212.11405 0 1466100 -212.11405 -212.11405 9.0166474e-05 -0.00060929816 0.00040369998 0.00047609761 -212.11405 0 1466200 -212.11405 -212.11405 -1.9636039e-09 -3.6048369e-08 3.6272303e-08 -6.1147457e-09 -212.11405 0 1466268 -212.11405 -212.11405 -5.3345338e-08 -1.910258e-08 -1.1424072e-07 -2.6692718e-08 -212.11405 0 Loop time of 26.5997 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 = -212.112790625 -212.11404674 -212.11404674 Force two-norm initial, final = 0.436893 3.735e-10 Force max component initial, final = 0.362074 3.58165e-10 Final line search alpha, max atom move = 1 3.58165e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.258 | 24.258 | 24.258 | 0.0 | 91.20 Neigh | 0.57696 | 0.57696 | 0.57696 | 0.0 | 2.17 Comm | 0.45933 | 0.45933 | 0.45933 | 0.0 | 1.73 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.08 Other | | 1.283 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1466268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466268 -212.16882 -212.16882 -23.643618 74.834169 -13.446715 -132.31831 -212.16882 0 1466300 -212.17017 -212.17017 3.0097157 1.5965143 4.6000729 2.8325599 -212.17017 0 1466400 -212.17032 -212.17032 0.25627312 0.29120963 0.12067153 0.35693821 -212.17032 0 1466500 -212.17032 -212.17032 -0.0092820702 0.017486242 0.0099466087 -0.055279061 -212.17032 0 1466600 -212.17032 -212.17032 0.0073201865 -0.020487358 -0.015920519 0.058368436 -212.17032 0 1466700 -212.17032 -212.17032 0.0035583979 0.0022957048 0.003033522 0.0053459671 -212.17032 0 1466800 -212.17032 -212.17032 0.00070822753 -0.001904176 -0.00036479108 0.0043936496 -212.17032 0 1466846 -212.17032 -212.17032 -0.00077606204 0.0021302875 0.0013810713 -0.0058395449 -212.17032 0 Loop time of 18.2283 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.168819053 -212.170321131 -212.170321131 Force two-norm initial, final = 0.486378 2.01212e-05 Force max component initial, final = 0.414795 1.83091e-05 Final line search alpha, max atom move = 1 1.83091e-05 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 91.78 Neigh | 0.4521 | 0.4521 | 0.4521 | 0.0 | 2.48 Comm | 0.17371 | 0.17371 | 0.17371 | 0.0 | 0.95 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.8712 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1466846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466846 -212.22606 -212.22606 -25.047084 74.475761 -12.599026 -137.01799 -212.22606 0 1466900 -212.22758 -212.22758 6.8299845 0.076517739 6.6552045 13.758231 -212.22758 0 1467000 -212.22765 -212.22765 0.22748478 0.52286308 -0.57663747 0.73622872 -212.22765 0 1467100 -212.22765 -212.22765 0.0170892 0.078260897 0.028878774 -0.055872072 -212.22765 0 1467200 -212.22765 -212.22765 0.0015368583 0.0064056941 -0.0037514671 0.0019563478 -212.22765 0 1467300 -212.22765 -212.22765 0.010849046 0.033275423 -0.0017714298 0.0010431445 -212.22765 0 1467400 -212.22765 -212.22765 0.00020223962 0.00014727043 0.0003234735 0.00013597493 -212.22765 0 1467500 -212.22765 -212.22765 1.5436791e-05 3.2521876e-05 2.363214e-05 -9.8436416e-06 -212.22765 0 1467532 -212.22765 -212.22765 7.8199655e-08 -6.0340983e-07 4.9806886e-07 3.3993994e-07 -212.22765 0 Loop time of 21.482 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.226059373 -212.2276522 -212.2276522 Force two-norm initial, final = 0.498451 1.2798e-08 Force max component initial, final = 0.429453 2.92887e-09 Final line search alpha, max atom move = 1 2.92887e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 90.86 Neigh | 0.72257 | 0.72257 | 0.72257 | 0.0 | 3.36 Comm | 0.35643 | 0.35643 | 0.35643 | 0.0 | 1.66 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.8824 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467532 -212.28082 -212.28082 -22.61124 70.435863 -10.577014 -127.69257 -212.28082 0 1467600 -212.28215 -212.28215 -0.36439359 3.2952027 -9.6441459 5.2557624 -212.28215 0 1467700 -212.28225 -212.28225 0.29928784 0.7193618 -1.0209223 1.199424 -212.28225 0 1467800 -212.28226 -212.28226 -0.10537004 -0.10584907 0.19902923 -0.40929028 -212.28226 0 1467900 -212.28226 -212.28226 0.05907339 0.077771939 0.096129023 0.0033192066 -212.28226 0 1468000 -212.28226 -212.28226 -0.0079390453 -0.007517161 0.0069290259 -0.023229001 -212.28226 0 1468067 -212.28226 -212.28226 -0.005444551 -0.0075183085 -0.00077292405 -0.0080424206 -212.28226 0 Loop time of 17.3593 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.280817609 -212.282263776 -212.282263776 Force two-norm initial, final = 0.465975 3.47224e-05 Force max component initial, final = 0.400151 2.52073e-05 Final line search alpha, max atom move = 1 2.52073e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.282 | 15.282 | 15.282 | 0.0 | 88.03 Neigh | 1.0484 | 1.0484 | 1.0484 | 0.0 | 6.04 Comm | 0.30082 | 0.30082 | 0.30082 | 0.0 | 1.73 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.12 Other | | 0.7067 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1468067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468067 -212.32885 -212.32885 -18.868846 61.209584 -7.554513 -110.26161 -212.32885 0 1468100 -212.32987 -212.32987 0.11605786 -11.999308 9.6283713 2.7191098 -212.32987 0 1468200 -212.32996 -212.32996 -0.1305467 -2.6975382 0.84574201 1.4601561 -212.32996 0 1468300 -212.32996 -212.32996 -0.032227338 0.13626015 -0.14368916 -0.089253003 -212.32996 0 1468400 -212.32996 -212.32996 -0.0033011803 -0.098056734 0.051947627 0.036205566 -212.32996 0 1468500 -212.32996 -212.32996 0.004928761 0.061980322 0.0077638098 -0.054957848 -212.32996 0 1468600 -212.32996 -212.32996 -0.0030941832 -0.0036899911 -0.0057287602 0.00013620173 -212.32996 0 1468700 -212.32996 -212.32996 -0.013392646 -0.0098179933 -0.012377648 -0.017982296 -212.32996 0 1468800 -212.32996 -212.32996 0.0014898835 0.0016527017 0.0013343316 0.0014826173 -212.32996 0 1468900 -212.32996 -212.32996 9.4884335e-08 -4.7348371e-09 1.6438129e-07 1.2500655e-07 -212.32996 0 1469000 -212.32996 -212.32996 4.3057703e-10 2.0615304e-09 -2.665027e-09 1.8952277e-09 -212.32996 0 1469023 -212.32996 -212.32996 -8.7385074e-10 1.1469821e-09 -4.0411978e-09 2.7266354e-10 -212.32996 0 Loop time of 29.7345 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.328854888 -212.329959249 -212.329959249 Force two-norm initial, final = 0.402714 1.49217e-11 Force max component initial, final = 0.345468 1.26613e-11 Final line search alpha, max atom move = 1 1.26613e-11 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.248 | 27.248 | 27.248 | 0.0 | 91.64 Neigh | 0.67874 | 0.67874 | 0.67874 | 0.0 | 2.28 Comm | 0.60156 | 0.60156 | 0.60156 | 0.0 | 2.02 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.08 Other | | 1.183 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1469023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469023 -212.36586 -212.36586 -17.639632 44.110871 -4.3962434 -92.633523 -212.36586 0 1469100 -212.36654 -212.36654 -0.78188364 -2.1148922 -0.25959785 0.028839094 -212.36654 0 1469200 -212.36655 -212.36655 -0.61255289 -1.1736942 -0.80195001 0.13798553 -212.36655 0 1469300 -212.36655 -212.36655 -0.35942229 0.022157713 -0.10511444 -0.99531015 -212.36655 0 1469400 -212.36655 -212.36655 -0.27647546 -0.046793747 -0.73642088 -0.046211756 -212.36655 0 1469500 -212.36656 -212.36656 0.33394956 0.53887352 0.28249096 0.18048419 -212.36656 0 1469600 -212.36656 -212.36656 -0.25479439 -0.36280951 -0.43400329 0.032429641 -212.36656 0 1469700 -212.36656 -212.36656 0.14585856 0.019729809 0.1255575 0.29228838 -212.36656 0 1469800 -212.36656 -212.36656 0.044029966 0.050529917 0.027562875 0.053997105 -212.36656 0 1469900 -212.36656 -212.36656 6.5225134e-05 -0.00021060278 -0.00010612597 0.00051240415 -212.36656 0 1470000 -212.36656 -212.36656 -0.00011219951 -0.00017295928 -0.00013729399 -2.6345254e-05 -212.36656 0 1470100 -212.36656 -212.36656 3.9400846e-07 5.0373042e-06 1.1783575e-05 -1.5638854e-05 -212.36656 0 1470200 -212.36656 -212.36656 3.8736541e-08 5.7301467e-08 1.066665e-08 4.8241507e-08 -212.36656 0 1470300 -212.36656 -212.36656 1.1476057e-07 5.1636605e-08 2.1364335e-07 7.9001755e-08 -212.36656 0 1470400 -212.36656 -212.36656 -4.1111243e-10 -5.456565e-10 -2.5872361e-10 -4.2895719e-10 -212.36656 0 1470442 -212.36656 -212.36656 6.8739339e-10 2.6616142e-09 -2.3495697e-09 1.7501358e-09 -212.36656 0 Loop time of 43.5724 on 1 procs for 1419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.365858173 -212.366556208 -212.366556208 Force two-norm initial, final = 0.326829 1.24268e-11 Force max component initial, final = 0.290199 8.33544e-12 Final line search alpha, max atom move = 1 8.33544e-12 Iterations, force evaluations = 1419 2837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.564 | 40.564 | 40.564 | 0.0 | 93.09 Neigh | 0.30035 | 0.30035 | 0.30035 | 0.0 | 0.69 Comm | 0.76328 | 0.76328 | 0.76328 | 0.0 | 1.75 Output | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.00 Modify | 0.0031743 | 0.0031743 | 0.0031743 | 0.0 | 0.01 Other | | 1.941 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470442 -212.38835 -212.38835 -8.4398567 25.635573 0.46860184 -51.423745 -212.38835 0 1470500 -212.38858 -212.38858 1.2886995 1.9270766 1.1946017 0.74442031 -212.38858 0 1470600 -212.3886 -212.3886 -0.060407614 0.84575316 -0.75297966 -0.27399634 -212.3886 0 1470700 -212.3886 -212.3886 -0.98995615 -1.1530111 -0.53399014 -1.2828672 -212.3886 0 1470800 -212.38861 -212.38861 0.62537839 -2.003831 1.6236537 2.2563125 -212.38861 0 1470900 -212.38861 -212.38861 -0.065375536 0.11255087 -0.29450792 -0.014169558 -212.38861 0 1471000 -212.38861 -212.38861 -0.027425639 -0.059398599 0.014025534 -0.036903853 -212.38861 0 1471100 -212.38861 -212.38861 -0.032631607 0.0037773707 -0.04695395 -0.054718242 -212.38861 0 1471200 -212.38861 -212.38861 0.00020196969 -0.0019893034 0.0028607209 -0.00026550848 -212.38861 0 1471300 -212.38861 -212.38861 3.0500316e-05 0.0005815932 7.6274137e-05 -0.00056636639 -212.38861 0 1471313 -212.38861 -212.38861 -1.5997645e-05 5.8570276e-06 -5.0486943e-05 -3.3630203e-06 -212.38861 0 Loop time of 26.9093 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.388352328 -212.388609442 -212.388609442 Force two-norm initial, final = 0.183441 3.26517e-07 Force max component initial, final = 0.16108 1.5814e-07 Final line search alpha, max atom move = 1 1.5814e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.909 | 24.909 | 24.909 | 0.0 | 92.57 Neigh | 0.43838 | 0.43838 | 0.43838 | 0.0 | 1.63 Comm | 0.37541 | 0.37541 | 0.37541 | 0.0 | 1.40 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.01 Other | | 1.184 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471313 -212.39404 -212.39404 -4.2285462 -1.3548747 3.7452032 -15.075967 -212.39404 0 1471400 -212.39407 -212.39407 0.56870809 1.2576889 0.70586674 -0.25743135 -212.39407 0 1471500 -212.39407 -212.39407 0.19210672 0.3625541 -0.46251045 0.67627649 -212.39407 0 1471600 -212.39407 -212.39407 0.40806589 0.40453811 0.59339656 0.22626301 -212.39407 0 1471700 -212.39407 -212.39407 0.25591629 -0.16912137 0.58016912 0.35670111 -212.39407 0 1471800 -212.39407 -212.39407 -0.0039683034 0.088149515 0.065091097 -0.16514552 -212.39407 0 1471900 -212.39407 -212.39407 -0.00035132723 -0.00051418864 0.00040406968 -0.00094386272 -212.39407 0 1472000 -212.39407 -212.39407 -0.000605374 -0.0006778976 5.5386591e-05 -0.001193611 -212.39407 0 1472100 -212.39407 -212.39407 0.00011219492 0.00011119227 0.00010972995 0.00011566252 -212.39407 0 1472200 -212.39407 -212.39407 -2.7580167e-07 9.5001305e-07 1.1229834e-06 -2.9004015e-06 -212.39407 0 1472300 -212.39407 -212.39407 -4.9502684e-07 -1.3522545e-06 -1.3818095e-06 1.2489834e-06 -212.39407 0 1472400 -212.39407 -212.39407 5.9891545e-09 -1.3593368e-08 2.0874432e-08 1.0686399e-08 -212.39407 0 1472500 -212.39407 -212.39407 4.0909564e-09 2.0952228e-09 5.0929713e-09 5.0846752e-09 -212.39407 0 1472543 -212.39407 -212.39407 -1.6355691e-09 -1.1588534e-09 -1.4238205e-09 -2.3240334e-09 -212.39407 0 Loop time of 37.2526 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 = -212.39404039 -212.394072152 -212.394072152 Force two-norm initial, final = 0.0502453 1.06228e-11 Force max component initial, final = 0.0472211 7.27947e-12 Final line search alpha, max atom move = 1 7.27947e-12 Iterations, force evaluations = 1230 2459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.152 | 35.152 | 35.152 | 0.0 | 94.36 Neigh | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.41 Comm | 0.49704 | 0.49704 | 0.49704 | 0.0 | 1.33 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.023007 | 0.023007 | 0.023007 | 0.0 | 0.06 Other | | 1.427 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472543 -212.3825 -212.3825 3.3720184 -24.508705 8.5423773 26.082383 -212.3825 0 1472600 -212.38257 -212.38257 0.8237168 0.56186972 -0.7344805 2.6437612 -212.38257 0 1472700 -212.38258 -212.38258 0.17955328 0.041954785 0.2527127 0.24399236 -212.38258 0 1472800 -212.38258 -212.38258 0.25075148 0.28067566 0.25969346 0.21188531 -212.38258 0 1472900 -212.38258 -212.38258 0.0064873542 -0.09050588 0.065447363 0.044520579 -212.38258 0 1473000 -212.38258 -212.38258 0.0023207445 -0.004920854 0.0019996341 0.0098834532 -212.38258 0 1473100 -212.38258 -212.38258 0.00056796808 -0.00016733791 0.00053036359 0.0013408786 -212.38258 0 1473200 -212.38258 -212.38258 7.1539126e-05 0.00085084144 -0.00014451847 -0.00049170559 -212.38258 0 1473300 -212.38258 -212.38258 1.0399851e-07 -2.1627199e-08 -6.4722399e-07 9.8084673e-07 -212.38258 0 1473400 -212.38258 -212.38258 5.1828177e-08 1.7718029e-07 -5.6088839e-08 3.4393084e-08 -212.38258 0 1473500 -212.38258 -212.38258 -4.5360119e-11 -4.1212901e-09 4.5079555e-10 3.5344142e-09 -212.38258 0 1473588 -212.38258 -212.38258 3.4181847e-09 1.1002799e-09 5.7232931e-09 3.4309811e-09 -212.38258 0 Loop time of 31.6518 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.38249884 -212.382576755 -212.382576755 Force two-norm initial, final = 0.116888 2.15517e-11 Force max component initial, final = 0.0816934 1.79255e-11 Final line search alpha, max atom move = 1 1.79255e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.526 | 29.526 | 29.526 | 0.0 | 93.28 Neigh | 0.29714 | 0.29714 | 0.29714 | 0.0 | 0.94 Comm | 0.31211 | 0.31211 | 0.31211 | 0.0 | 0.99 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0023153 | 0.0023153 | 0.0023153 | 0.0 | 0.01 Other | | 1.513 | | | 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: 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 : 1473588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473588 -212.3554 -212.3554 12.671829 -44.355153 13.582749 68.787891 -212.3554 0 1473600 -212.3557 -212.3557 -3.6381591 3.036886 -7.0027526 -6.9486108 -212.3557 0 1473700 -212.35581 -212.35581 -0.83853399 0.50069175 -2.1312509 -0.88504278 -212.35581 0 1473800 -212.35581 -212.35581 -0.13017385 -0.22857831 0.11945308 -0.28139632 -212.35581 0 1473900 -212.35581 -212.35581 0.087375673 -0.1088379 0.17318588 0.19777904 -212.35581 0 1474000 -212.35581 -212.35581 -0.0022845958 0.012104115 0.0050696662 -0.024027568 -212.35581 0 1474100 -212.35581 -212.35581 -1.2058243e-05 0.0024994046 -0.0036440296 0.0011084503 -212.35581 0 1474200 -212.35581 -212.35581 -4.347687e-05 -1.8897497e-05 -0.00010190811 -9.6250084e-06 -212.35581 0 1474267 -212.35581 -212.35581 -5.5066173e-07 3.7302704e-06 2.4390621e-06 -7.8213176e-06 -212.35581 0 Loop time of 20.9888 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.355402362 -212.355807529 -212.355807529 Force two-norm initial, final = 0.26351 5.14673e-08 Force max component initial, final = 0.215457 2.44951e-08 Final line search alpha, max atom move = 1 2.44951e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.252 | 19.252 | 19.252 | 0.0 | 91.72 Neigh | 0.65713 | 0.65713 | 0.65713 | 0.0 | 3.13 Comm | 0.22286 | 0.22286 | 0.22286 | 0.0 | 1.06 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.01 Other | | 0.8556 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1474267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474267 -212.31591 -212.31591 18.171208 -60.90282 20.249375 95.167069 -212.31591 0 1474300 -212.31665 -212.31665 -1.4247535 -1.7457496 -2.6295174 0.10100649 -212.31665 0 1474400 -212.31671 -212.31671 -0.51619413 -0.073337432 -1.4128031 -0.0624419 -212.31671 0 1474500 -212.31671 -212.31671 -0.13797354 -0.2709981 -0.2993412 0.15641867 -212.31671 0 1474600 -212.31671 -212.31671 -0.1248825 -0.09468339 -0.047986579 -0.23197754 -212.31671 0 1474700 -212.31671 -212.31671 -0.0045433327 -0.013898029 -0.026127431 0.026395461 -212.31671 0 1474800 -212.31671 -212.31671 0.015519621 0.017051364 0.016523943 0.012983557 -212.31671 0 1474900 -212.31671 -212.31671 -0.00030706507 -9.4738339e-05 0.00032918407 -0.0011556409 -212.31671 0 1475000 -212.31671 -212.31671 3.6894632e-07 -2.5542324e-05 4.5629945e-05 -1.8980782e-05 -212.31671 0 1475100 -212.31671 -212.31671 1.726596e-06 2.30366e-06 2.9567488e-06 -8.0620792e-08 -212.31671 0 1475200 -212.31671 -212.31671 -8.9106632e-09 1.5606193e-07 -5.1168612e-08 -1.3162531e-07 -212.31671 0 1475300 -212.31671 -212.31671 -9.9670368e-09 9.1900896e-09 -3.5592407e-08 -3.498793e-09 -212.31671 0 1475400 -212.31671 -212.31671 -1.165665e-10 -2.344789e-10 -6.448843e-10 5.2966369e-10 -212.31671 0 1475412 -212.31671 -212.31671 1.859148e-10 3.3319421e-10 5.7784156e-10 -3.5329137e-10 -212.31671 0 Loop time of 35.4577 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.315912768 -212.316706195 -212.316706195 Force two-norm initial, final = 0.365125 3.11202e-12 Force max component initial, final = 0.298109 1.81006e-12 Final line search alpha, max atom move = 1 1.81006e-12 Iterations, force evaluations = 1145 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.217 | 33.217 | 33.217 | 0.0 | 93.68 Neigh | 0.33205 | 0.33205 | 0.33205 | 0.0 | 0.94 Comm | 0.69273 | 0.69273 | 0.69273 | 0.0 | 1.95 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.00248 | 0.00248 | 0.00248 | 0.0 | 0.01 Other | | 1.213 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1475412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475412 -212.2681 -212.2681 23.189927 -73.092762 23.414713 119.24783 -212.2681 0 1475500 -212.26925 -212.26925 4.2216519 9.1939463 -0.98948313 4.4604925 -212.26925 0 1475600 -212.26927 -212.26927 -0.1809083 -0.15547214 -0.12187767 -0.2653751 -212.26927 0 1475700 -212.26927 -212.26927 0.016422924 -0.11573606 0.058001932 0.1070029 -212.26927 0 1475800 -212.26927 -212.26927 -0.024921756 -0.0044026613 -0.031736429 -0.038626177 -212.26927 0 1475900 -212.26927 -212.26927 0.0028022506 0.0030275845 0.0086832517 -0.0033040843 -212.26927 0 1476000 -212.26927 -212.26927 3.6656184e-06 -1.346302e-05 3.494652e-05 -1.0486645e-05 -212.26927 0 1476100 -212.26927 -212.26927 2.3363421e-05 2.9916768e-05 1.9147686e-05 2.1025808e-05 -212.26927 0 1476200 -212.26927 -212.26927 9.4350183e-08 4.8944449e-08 1.4558698e-07 8.8519119e-08 -212.26927 0 1476300 -212.26927 -212.26927 4.3776908e-11 7.2959065e-10 -2.2589524e-10 -3.7236468e-10 -212.26927 0 1476304 -212.26927 -212.26927 -6.0110012e-11 1.7080983e-10 -1.6925444e-10 -1.8188543e-10 -212.26927 0 Loop time of 27.3557 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 = -212.268096956 -212.269267064 -212.269267064 Force two-norm initial, final = 0.450964 4.17386e-12 Force max component initial, final = 0.373585 1.10812e-12 Final line search alpha, max atom move = 1 1.10812e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.477 | 25.477 | 25.477 | 0.0 | 93.13 Neigh | 0.39224 | 0.39224 | 0.39224 | 0.0 | 1.43 Comm | 0.40644 | 0.40644 | 0.40644 | 0.0 | 1.49 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 1.077 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1476304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476304 -212.21638 -212.21638 20.883562 -81.354126 23.645431 120.35938 -212.21638 0 1476400 -212.21766 -212.21766 4.8147975 2.5431146 4.4790157 7.4222622 -212.21766 0 1476500 -212.21768 -212.21768 0.1779182 0.38195849 0.69072446 -0.53892835 -212.21768 0 1476600 -212.21769 -212.21769 0.2881688 -0.40837051 0.59342637 0.67945055 -212.21769 0 1476700 -212.21769 -212.21769 0.039683486 -0.1764048 0.045615306 0.24983995 -212.21769 0 1476800 -212.21769 -212.21769 0.0070137349 -0.012272333 -0.0033163691 0.036629907 -212.21769 0 1476900 -212.21769 -212.21769 0.010433626 0.018503964 0.014219132 -0.0014222187 -212.21769 0 1477000 -212.21769 -212.21769 -0.011072708 -0.0072966061 -0.0044026949 -0.021518822 -212.21769 0 1477100 -212.21769 -212.21769 0.002410823 0.0026163295 0.0028071815 0.0018089581 -212.21769 0 1477200 -212.21769 -212.21769 0.0013282125 0.0016233982 0.00062846199 0.0017327772 -212.21769 0 1477300 -212.21769 -212.21769 1.8791339e-05 2.0273945e-05 -3.0448932e-05 6.6549002e-05 -212.21769 0 1477400 -212.21769 -212.21769 9.7244335e-06 5.5207454e-06 6.4981774e-06 1.7154378e-05 -212.21769 0 1477423 -212.21769 -212.21769 -5.0884935e-07 -2.2357007e-06 1.1708069e-06 -4.6165425e-07 -212.21769 0 Loop time of 34.914 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.216378973 -212.217689889 -212.217689889 Force two-norm initial, final = 0.468742 8.05196e-09 Force max component initial, final = 0.377125 7.00853e-09 Final line search alpha, max atom move = 1 7.00853e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.061 | 32.061 | 32.061 | 0.0 | 91.83 Neigh | 0.90925 | 0.90925 | 0.90925 | 0.0 | 2.60 Comm | 0.36003 | 0.36003 | 0.36003 | 0.0 | 1.03 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.01 Other | | 1.581 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 105 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 : 1477423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477423 -212.16469 -212.16469 21.057002 -83.236974 22.315843 124.09214 -212.16469 0 1477500 -212.16597 -212.16597 -0.97630846 -1.0208863 0.17383617 -2.0818752 -212.16597 0 1477600 -212.166 -212.166 -0.85040426 -2.1329626 -0.12306788 -0.29518234 -212.166 0 1477700 -212.16601 -212.16601 -0.028586428 0.32329852 -0.20773078 -0.20132703 -212.16601 0 1477800 -212.16601 -212.16601 -0.081394933 -0.016481738 -0.15932832 -0.068374742 -212.16601 0 1477900 -212.16601 -212.16601 -0.064913134 -0.010202346 -0.15216144 -0.032375617 -212.16601 0 1478000 -212.16601 -212.16601 0.020290971 -0.00018881672 -0.023151886 0.084213617 -212.16601 0 1478100 -212.16601 -212.16601 0.051000923 0.034880777 0.050178248 0.067943743 -212.16601 0 1478200 -212.16601 -212.16601 -0.018545348 -0.040082488 0.0075798553 -0.023133412 -212.16601 0 1478258 -212.16601 -212.16601 -0.0026787537 -0.002958152 -0.0023884698 -0.0026896392 -212.16601 0 Loop time of 26.194 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 = -212.164688315 -212.166005879 -212.166005879 Force two-norm initial, final = 0.480899 2.03076e-05 Force max component initial, final = 0.38888 9.27459e-06 Final line search alpha, max atom move = 1 9.27459e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 91.97 Neigh | 0.86371 | 0.86371 | 0.86371 | 0.0 | 3.30 Comm | 0.26076 | 0.26076 | 0.26076 | 0.0 | 1.00 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.01 Other | | 0.9764 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1478258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478258 -212.11643 -212.11643 20.10745 -79.372086 20.464133 119.2303 -212.11643 0 1478300 -212.11751 -212.11751 -1.571266 -0.68598355 -0.23313205 -3.7946824 -212.11751 0 1478400 -212.11759 -212.11759 0.043425361 0.21426874 0.48138839 -0.56538105 -212.11759 0 1478500 -212.11759 -212.11759 -0.29958232 -0.049372156 -0.50752628 -0.34184852 -212.11759 0 1478600 -212.11759 -212.11759 0.31500672 0.43490216 0.0033577295 0.50676027 -212.11759 0 1478700 -212.11759 -212.11759 -0.068093641 -0.0023691069 0.0020159019 -0.20392772 -212.11759 0 1478800 -212.11759 -212.11759 0.058823378 0.040002524 0.043702179 0.09276543 -212.11759 0 1478900 -212.11759 -212.11759 -0.0030116327 0.00079912393 -0.040681804 0.030847782 -212.11759 0 1479000 -212.11759 -212.11759 -0.00038385798 0.0062228051 0.0026470296 -0.010021409 -212.11759 0 1479100 -212.11759 -212.11759 -1.693544e-05 -2.9850497e-05 -2.8115181e-05 7.1593576e-06 -212.11759 0 1479200 -212.11759 -212.11759 -3.871286e-08 -1.927292e-07 -3.2417444e-07 4.0076506e-07 -212.11759 0 1479231 -212.11759 -212.11759 1.2179226e-08 3.1143084e-08 3.7552273e-09 1.6393655e-09 -212.11759 0 Loop time of 30.2145 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 = -212.116427769 -212.117592266 -212.117592266 Force two-norm initial, final = 0.460335 1.08606e-10 Force max component initial, final = 0.373701 9.76545e-11 Final line search alpha, max atom move = 1 9.76545e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.022 | 28.022 | 28.022 | 0.0 | 92.75 Neigh | 0.53418 | 0.53418 | 0.53418 | 0.0 | 1.77 Comm | 0.43152 | 0.43152 | 0.43152 | 0.0 | 1.43 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.01 Other | | 1.224 | | | 4.05 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: 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 = 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 : 1479231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479231 -212.07447 -212.07447 17.728463 -68.222901 17.497512 103.91078 -212.07447 0 1479300 -212.07532 -212.07532 2.6336534 15.438628 -7.7895541 0.25188613 -212.07532 0 1479400 -212.07535 -212.07535 0.033459942 0.041671792 0.28814207 -0.22943404 -212.07535 0 1479500 -212.07535 -212.07535 -0.00076595454 -0.025648803 -0.0059173873 0.029268326 -212.07535 0 1479600 -212.07535 -212.07535 0.0022288198 0.0043860511 0.0015950883 0.00070532015 -212.07535 0 1479700 -212.07535 -212.07535 0.0036644981 0.0030691707 0.00094027309 0.0069840506 -212.07535 0 1479800 -212.07535 -212.07535 0.00075884903 0.00072169561 0.00082717929 0.00072767217 -212.07535 0 1479900 -212.07535 -212.07535 0.001452179 0.0032356947 0.0010541425 6.6699834e-05 -212.07535 0 1479908 -212.07535 -212.07535 0.00091926837 0.00055088126 0.00032766937 0.0018792545 -212.07535 0 Loop time of 21.1133 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 = -212.074466682 -212.075346905 -212.075346905 Force two-norm initial, final = 0.39954 6.76314e-06 Force max component initial, final = 0.325735 5.89025e-06 Final line search alpha, max atom move = 1 5.89025e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.904 | 18.904 | 18.904 | 0.0 | 89.53 Neigh | 0.75651 | 0.75651 | 0.75651 | 0.0 | 3.58 Comm | 0.37528 | 0.37528 | 0.37528 | 0.0 | 1.78 Output | 0.020649 | 0.020649 | 0.020649 | 0.0 | 0.10 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.01 Other | | 1.056 | | | 5.00 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: 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 = 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 : 1479908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479908 -212.04077 -212.04077 15.967475 -50.946662 14.906526 83.942559 -212.04077 0 1480000 -212.04133 -212.04133 0.85304398 3.0367151 1.1043246 -1.5819078 -212.04133 0 1480100 -212.04134 -212.04134 -0.42089869 -0.56913722 -0.52039378 -0.17316509 -212.04134 0 1480200 -212.04134 -212.04134 -0.69914289 -0.96502567 -0.49375909 -0.63864393 -212.04134 0 1480300 -212.04134 -212.04134 0.082892069 0.14363142 0.012220923 0.092823863 -212.04134 0 1480400 -212.04134 -212.04134 -0.00036739998 0.0028813908 0.0014998378 -0.0054834286 -212.04134 0 1480500 -212.04134 -212.04134 -0.00094267976 -0.0019533912 -0.0019837454 0.0011090973 -212.04134 0 1480600 -212.04134 -212.04134 0.0010626782 0.0014149036 0.00081876243 0.00095436872 -212.04134 0 1480700 -212.04134 -212.04134 4.17292e-08 2.5493943e-07 -2.0672204e-07 7.6970216e-08 -212.04134 0 1480785 -212.04134 -212.04134 -4.552515e-09 -1.0055426e-08 8.9187589e-09 -1.2520878e-08 -212.04134 0 Loop time of 27.2328 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 = -212.040767099 -212.041337862 -212.041337862 Force two-norm initial, final = 0.316365 8.23948e-11 Force max component initial, final = 0.263177 3.9252e-11 Final line search alpha, max atom move = 1 3.9252e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.192 | 25.192 | 25.192 | 0.0 | 92.51 Neigh | 0.45266 | 0.45266 | 0.45266 | 0.0 | 1.66 Comm | 0.45239 | 0.45239 | 0.45239 | 0.0 | 1.66 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 0.01 Other | | 1.133 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1480785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480785 -212.01674 -212.01674 10.432527 -37.403662 10.987275 57.713968 -212.01674 0 1480800 -212.01698 -212.01698 1.2720621 0.92906429 1.6690231 1.2180989 -212.01698 0 1480900 -212.01702 -212.01702 0.027461478 0.5985386 0.043157123 -0.55931129 -212.01702 0 1481000 -212.01702 -212.01702 0.15451832 -0.12767725 -0.14485799 0.73609021 -212.01702 0 1481100 -212.01702 -212.01702 0.039423156 -0.064917427 0.01698896 0.16619794 -212.01702 0 1481200 -212.01702 -212.01702 -0.014534227 -0.014298056 -0.018222986 -0.011081639 -212.01702 0 1481300 -212.01702 -212.01702 -0.002629534 0.013397712 -0.0015885288 -0.019697785 -212.01702 0 1481400 -212.01702 -212.01702 0.00016536474 -3.1172395e-05 0.00030237061 0.00022489601 -212.01702 0 1481500 -212.01702 -212.01702 1.9124572e-07 1.1419419e-06 -4.8364579e-07 -8.4559007e-08 -212.01702 0 1481600 -212.01702 -212.01702 2.7352826e-09 -2.0750246e-07 3.2229678e-07 -1.0658848e-07 -212.01702 0 1481700 -212.01702 -212.01702 1.8084655e-10 4.2550674e-10 1.769519e-10 -5.9918986e-11 -212.01702 0 1481737 -212.01702 -212.01702 6.8487204e-10 -8.3725137e-10 7.4797603e-10 2.1438914e-09 -212.01702 0 Loop time of 28.787 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.016739603 -212.017024305 -212.017024305 Force two-norm initial, final = 0.222011 7.63869e-12 Force max component initial, final = 0.180967 6.72195e-12 Final line search alpha, max atom move = 1 6.72195e-12 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.15 | 27.15 | 27.15 | 0.0 | 94.31 Neigh | 0.070896 | 0.070896 | 0.070896 | 0.0 | 0.25 Comm | 0.46109 | 0.46109 | 0.46109 | 0.0 | 1.60 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.042922 | 0.042922 | 0.042922 | 0.0 | 0.15 Other | | 1.062 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1481737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481737 -212.0033 -212.0033 7.1877252 -19.481556 5.5490241 35.495707 -212.0033 0 1481800 -212.00339 -212.00339 -0.49065282 -0.94271988 0.48969004 -1.0189286 -212.00339 0 1481900 -212.0034 -212.0034 -0.58307527 -0.83923276 -0.37895683 -0.53103622 -212.0034 0 1482000 -212.0034 -212.0034 0.090666915 0.13305459 -0.029433799 0.16837996 -212.0034 0 1482032 -212.0034 -212.0034 -0.024349208 -0.017150221 -0.020768411 -0.035128992 -212.0034 0 Loop time of 9.21138 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.003297494 -212.003398602 -212.003398602 Force two-norm initial, final = 0.130207 0.000146303 Force max component initial, final = 0.111308 0.000110155 Final line search alpha, max atom move = 1 0.000110155 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3396 | 8.3396 | 8.3396 | 0.0 | 90.54 Neigh | 0.20961 | 0.20961 | 0.20961 | 0.0 | 2.28 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 1.16 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.23 Other | | 0.5345 | | | 5.80 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: 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 = 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 : 1482032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482032 -212.001 -212.001 0.94608241 -5.0524115 1.5890229 6.3016358 -212.001 0 1482100 -212.00101 -212.00101 -0.0827174 0.015273069 -0.16699169 -0.096433576 -212.00101 0 1482200 -212.00101 -212.00101 -0.21576927 -0.063324221 -0.3597083 -0.22427529 -212.00101 0 1482300 -212.00101 -212.00101 -0.22826311 -0.3571417 -0.050275019 -0.2773726 -212.00101 0 1482400 -212.00101 -212.00101 -0.041288861 0.067405623 -0.17182911 -0.019443099 -212.00101 0 1482500 -212.00101 -212.00101 -8.8865706e-05 0.0040253733 -0.0050994521 0.00080748169 -212.00101 0 1482600 -212.00101 -212.00101 0.00055323233 0.00043324129 0.00086194073 0.00036451497 -212.00101 0 1482700 -212.00101 -212.00101 -0.00015748251 0.0004872658 -0.00064824841 -0.00031146494 -212.00101 0 1482726 -212.00101 -212.00101 -7.0324335e-06 0.0021624793 -0.0018632307 -0.00032034584 -212.00101 0 Loop time of 21.0367 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.000998022 -212.001005964 -212.001005964 Force two-norm initial, final = 0.0266462 9.25127e-06 Force max component initial, final = 0.019762 6.78172e-06 Final line search alpha, max atom move = 1 6.78172e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.734 | 19.734 | 19.734 | 0.0 | 93.81 Neigh | 0.086074 | 0.086074 | 0.086074 | 0.0 | 0.41 Comm | 0.3262 | 0.3262 | 0.3262 | 0.0 | 1.55 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.8882 | | | 4.22 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: 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 : 1482726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482726 -212.00988 -212.00988 -4.0549244 11.075507 -1.5726344 -21.667646 -212.00988 0 1482800 -212.00992 -212.00992 0.83594726 1.4418737 -0.68874205 1.7547101 -212.00992 0 1482900 -212.00992 -212.00992 0.0057804698 -0.11215157 0.21159017 -0.082097191 -212.00992 0 1483000 -212.00992 -212.00992 -0.011525272 -0.0039461109 -0.070933149 0.040303445 -212.00992 0 1483100 -212.00992 -212.00992 -0.015030768 -0.036078091 0.0090703496 -0.018084562 -212.00992 0 1483200 -212.00992 -212.00992 0.00026231135 0.0016928167 -0.00048497147 -0.00042091122 -212.00992 0 1483282 -212.00992 -212.00992 -0.00054709082 -0.00047029459 -0.00065925136 -0.00051172652 -212.00992 0 Loop time of 16.9011 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.009877869 -212.00991877 -212.00991877 Force two-norm initial, final = 0.0779072 3.01854e-06 Force max component initial, final = 0.0679504 2.06739e-06 Final line search alpha, max atom move = 1 2.06739e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.839 | 15.839 | 15.839 | 0.0 | 93.72 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 0.21 Comm | 0.29925 | 0.29925 | 0.29925 | 0.0 | 1.77 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.7262 | | | 4.30 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: 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 = 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 : 1483282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483282 -212.02961 -212.02961 -8.0860473 30.099912 -7.8793637 -46.47869 -212.02961 0 1483300 -212.02976 -212.02976 1.4565058 2.3589147 0.69237403 1.3182288 -212.02976 0 1483400 -212.02979 -212.02979 1.792032 2.0529388 1.8871439 1.4360134 -212.02979 0 1483500 -212.02979 -212.02979 0.077980833 0.068259037 0.14761541 0.01806805 -212.02979 0 1483600 -212.02979 -212.02979 -0.11866591 -0.10530559 -0.10233357 -0.14835857 -212.02979 0 1483700 -212.02979 -212.02979 -0.0047044209 -0.030978317 0.011816067 0.0050489868 -212.02979 0 1483800 -212.02979 -212.02979 -6.4342937e-05 0.00066970613 8.5590242e-06 -0.00087129396 -212.02979 0 1483878 -212.02979 -212.02979 0.00066798879 0.00079928335 0.00043417358 0.00077050943 -212.02979 0 Loop time of 18.3464 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 = -212.029608435 -212.02979303 -212.02979303 Force two-norm initial, final = 0.178253 3.78392e-06 Force max component initial, final = 0.145754 2.50609e-06 Final line search alpha, max atom move = 1 2.50609e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.044 | 17.044 | 17.044 | 0.0 | 92.90 Neigh | 0.22681 | 0.22681 | 0.22681 | 0.0 | 1.24 Comm | 0.28928 | 0.28928 | 0.28928 | 0.0 | 1.58 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.01 Other | | 0.7846 | | | 4.28 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: 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 = 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 : 1483878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483878 -212.05939 -212.05939 -14.383881 42.162255 -12.418348 -72.895549 -212.05939 0 1483900 -212.05976 -212.05976 -0.8509105 -2.4941493 -2.2218942 2.163312 -212.05976 0 1484000 -212.05982 -212.05982 -0.27537586 -0.91992503 1.2343805 -1.1405831 -212.05982 0 1484100 -212.05982 -212.05982 0.061570585 0.1085653 0.015629709 0.060516749 -212.05982 0 1484200 -212.05982 -212.05982 -0.058524422 -0.16720203 -0.018662628 0.010291396 -212.05982 0 1484300 -212.05982 -212.05982 0.0018624375 0.0014671316 0.0028630901 0.0012570909 -212.05982 0 1484400 -212.05982 -212.05982 -5.9284145e-06 -6.1940758e-05 2.5061834e-05 1.909368e-05 -212.05982 0 1484415 -212.05982 -212.05982 8.8230046e-06 5.9441631e-05 -3.4706097e-05 1.73348e-06 -212.05982 0 Loop time of 16.9182 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 = -212.059387184 -212.059819229 -212.059819229 Force two-norm initial, final = 0.271131 3.64163e-07 Force max component initial, final = 0.228582 1.86347e-07 Final line search alpha, max atom move = 1 1.86347e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.29 | 15.29 | 15.29 | 0.0 | 90.38 Neigh | 0.72937 | 0.72937 | 0.72937 | 0.0 | 4.31 Comm | 0.22665 | 0.22665 | 0.22665 | 0.0 | 1.34 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.01 Other | | 0.6706 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1484415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484415 -212.09797 -212.09797 -15.746551 60.098129 -15.127764 -92.210017 -212.09797 0 1484500 -212.09865 -212.09865 -1.3877721 -3.4440241 -0.022410814 -0.69688135 -212.09865 0 1484600 -212.09868 -212.09868 0.88460952 3.067627 1.0355804 -1.4493788 -212.09868 0 1484700 -212.09869 -212.09869 0.36185311 0.49076769 0.37752447 0.21726718 -212.09869 0 1484800 -212.09869 -212.09869 -0.086240392 -0.083818851 -0.09516598 -0.079736344 -212.09869 0 1484900 -212.09869 -212.09869 0.0023006784 -0.064492002 0.15378537 -0.082391335 -212.09869 0 1485000 -212.09869 -212.09869 0.028958068 0.039165127 0.016516461 0.031192614 -212.09869 0 1485100 -212.09869 -212.09869 0.013943928 0.022025136 0.036854293 -0.017047644 -212.09869 0 1485200 -212.09869 -212.09869 -0.002183339 0.002663269 -0.0051220016 -0.0040912845 -212.09869 0 1485300 -212.09869 -212.09869 -0.0027933947 -0.01270839 -0.0073647045 0.011692911 -212.09869 0 1485400 -212.09869 -212.09869 -0.00018332728 0.00023811012 0.00019704172 -0.00098513367 -212.09869 0 1485455 -212.09869 -212.09869 -0.00081823295 0.000250605 -5.2179037e-05 -0.0026531248 -212.09869 0 Loop time of 32.8945 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.097971653 -212.098691754 -212.098691754 Force two-norm initial, final = 0.353666 8.37827e-06 Force max component initial, final = 0.289116 8.31955e-06 Final line search alpha, max atom move = 1 8.31955e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.75 | 29.75 | 29.75 | 0.0 | 90.44 Neigh | 1.3058 | 1.3058 | 1.3058 | 0.0 | 3.97 Comm | 0.4655 | 0.4655 | 0.4655 | 0.0 | 1.42 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0023718 | 0.0023718 | 0.0023718 | 0.0 | 0.01 Other | | 1.37 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1485455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485455 -212.14364 -212.14364 -18.269319 69.435511 -18.170458 -106.07301 -212.14364 0 1485500 -212.14455 -212.14455 -0.96863269 0.39708556 0.13348724 -3.4364709 -212.14455 0 1485600 -212.14463 -212.14463 0.23403539 1.174977 0.38568273 -0.85855354 -212.14463 0 1485700 -212.14465 -212.14465 0.3041422 1.114794 -0.49056052 0.28819307 -212.14465 0 1485800 -212.14465 -212.14465 -0.13001438 -0.14237326 -0.22432292 -0.023346954 -212.14465 0 1485900 -212.14465 -212.14465 0.10371832 0.16811603 0.037081281 0.10595764 -212.14465 0 1486000 -212.14465 -212.14465 -0.0031949114 -0.023272498 -0.00071560014 0.014403364 -212.14465 0 1486100 -212.14465 -212.14465 -0.032280087 -0.03000935 -0.02705492 -0.03977599 -212.14465 0 1486200 -212.14465 -212.14465 -0.0028788517 -0.0035838477 -0.0062800874 0.0012273801 -212.14465 0 1486300 -212.14465 -212.14465 8.293094e-06 2.7737645e-05 -7.3914919e-06 4.5331285e-06 -212.14465 0 1486400 -212.14465 -212.14465 -3.561989e-07 -2.5883158e-07 -9.8510018e-07 1.7533508e-07 -212.14465 0 1486465 -212.14465 -212.14465 -1.5043636e-08 -1.2651812e-07 1.4819024e-07 -6.6803022e-08 -212.14465 0 Loop time of 31.7478 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.14363834 -212.144647236 -212.144647236 Force two-norm initial, final = 0.407883 6.9428e-10 Force max component initial, final = 0.332538 4.64558e-10 Final line search alpha, max atom move = 1 4.64558e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.881 | 28.881 | 28.881 | 0.0 | 90.97 Neigh | 0.82902 | 0.82902 | 0.82902 | 0.0 | 2.61 Comm | 0.5083 | 0.5083 | 0.5083 | 0.0 | 1.60 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.022849 | 0.022849 | 0.022849 | 0.0 | 0.07 Other | | 1.506 | | | 4.74 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: 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 = 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 : 1486465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486465 -212.19391 -212.19391 -18.811245 77.575927 -20.707764 -113.3019 -212.19391 0 1486500 -212.19501 -212.19501 -0.95845323 2.5489837 -0.18523719 -5.2391062 -212.19501 0 1486600 -212.19512 -212.19512 0.31750222 0.45587255 0.063969786 0.43266434 -212.19512 0 1486700 -212.19512 -212.19512 -0.17187228 -0.54350668 0.084239634 -0.056349787 -212.19512 0 1486800 -212.19512 -212.19512 0.015572782 0.15172372 0.04034941 -0.14535478 -212.19512 0 1486900 -212.19512 -212.19512 -0.00041398444 0.010213594 -0.043287157 0.031831609 -212.19512 0 1487000 -212.19512 -212.19512 -0.00023810656 -0.0011822446 0.001408206 -0.00094028117 -212.19512 0 1487100 -212.19512 -212.19512 0.0019189028 -0.0034375588 0.005176345 0.0040179221 -212.19512 0 1487200 -212.19512 -212.19512 -0.0011307142 -0.00027344474 -0.003021895 -9.6802872e-05 -212.19512 0 1487242 -212.19512 -212.19512 2.273884e-06 2.0789694e-06 4.1877962e-06 5.5488637e-07 -212.19512 0 Loop time of 24.1915 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.193905522 -212.195122318 -212.195122318 Force two-norm initial, final = 0.442337 3.92515e-07 Force max component initial, final = 0.355145 9.24675e-08 Final line search alpha, max atom move = 0.5 4.62338e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.004 | 22.004 | 22.004 | 0.0 | 90.96 Neigh | 0.61004 | 0.61004 | 0.61004 | 0.0 | 2.52 Comm | 0.43604 | 0.43604 | 0.43604 | 0.0 | 1.80 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.038385 | 0.038385 | 0.038385 | 0.0 | 0.16 Other | | 1.103 | | | 4.56 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: 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 = 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 : 1487242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487242 -212.24577 -212.24577 -21.613402 77.269895 -22.272313 -119.83779 -212.24577 0 1487300 -212.24695 -212.24695 4.8949279 3.8843602 4.6674399 6.1329836 -212.24695 0 1487400 -212.24706 -212.24706 0.14960842 0.08315691 -0.024524774 0.39019313 -212.24706 0 1487500 -212.24707 -212.24707 0.30201128 -0.13438678 0.15700617 0.88341445 -212.24707 0 1487600 -212.24707 -212.24707 0.0053140032 0.03322299 0.0049332329 -0.022214213 -212.24707 0 1487700 -212.24707 -212.24707 -0.013372801 -0.015921896 -0.015345517 -0.0088509912 -212.24707 0 1487800 -212.24707 -212.24707 -1.9677519e-05 -2.0199845e-05 -9.0904994e-06 -2.9742211e-05 -212.24707 0 1487900 -212.24707 -212.24707 2.0957213e-06 -3.7741542e-05 6.0080347e-05 -1.6051642e-05 -212.24707 0 1488000 -212.24707 -212.24707 -4.8568144e-08 -4.2907537e-08 -3.7863565e-08 -6.4933329e-08 -212.24707 0 1488036 -212.24707 -212.24707 -1.6128518e-09 3.5939888e-11 -3.1649768e-09 -1.7095185e-09 -212.24707 0 Loop time of 25.2264 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 = -212.245773793 -212.247069024 -212.247069024 Force two-norm initial, final = 0.459443 2.89968e-11 Force max component initial, final = 0.375571 9.91895e-12 Final line search alpha, max atom move = 1 9.91895e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.655 | 22.655 | 22.655 | 0.0 | 89.81 Neigh | 0.87071 | 0.87071 | 0.87071 | 0.0 | 3.45 Comm | 0.43547 | 0.43547 | 0.43547 | 0.0 | 1.73 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.01 Other | | 1.263 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1488036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488036 -212.29554 -212.29554 -22.48078 73.994079 -23.532623 -117.9038 -212.29554 0 1488100 -212.29671 -212.29671 2.9870858 4.3226043 1.5378211 3.1008321 -212.29671 0 1488200 -212.29677 -212.29677 -0.54542272 -0.93359834 0.39112902 -1.0937988 -212.29677 0 1488300 -212.29677 -212.29677 0.82135754 0.41448085 1.0449635 1.0046283 -212.29677 0 1488400 -212.29677 -212.29677 0.0038605581 0.011887542 0.0033005378 -0.0036064054 -212.29677 0 1488500 -212.29677 -212.29677 0.00019538556 0.0023666607 -0.00056317351 -0.0012173305 -212.29677 0 1488600 -212.29677 -212.29677 1.5571385e-05 4.2887403e-05 -8.0689542e-06 1.1895707e-05 -212.29677 0 1488700 -212.29677 -212.29677 9.8738341e-08 2.5052631e-07 5.508493e-08 -9.3962145e-09 -212.29677 0 1488800 -212.29677 -212.29677 6.5129723e-09 1.319921e-08 1.6951674e-08 -1.0611967e-08 -212.29677 0 1488900 -212.29677 -212.29677 1.5749324e-08 3.0325223e-08 1.2144678e-09 1.570828e-08 -212.29677 0 1489000 -212.29677 -212.29677 6.8831151e-09 6.5998445e-09 1.0211875e-08 3.8376259e-09 -212.29677 0 1489082 -212.29677 -212.29677 -1.4206359e-11 -1.3080099e-09 -1.8933062e-09 3.1586971e-09 -212.29677 0 Loop time of 32.3449 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.295541865 -212.296767773 -212.296767773 Force two-norm initial, final = 0.449102 1.41935e-11 Force max component initial, final = 0.369453 9.89946e-12 Final line search alpha, max atom move = 1 9.89946e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.863 | 29.863 | 29.863 | 0.0 | 92.33 Neigh | 0.59858 | 0.59858 | 0.59858 | 0.0 | 1.85 Comm | 0.61926 | 0.61926 | 0.61926 | 0.0 | 1.91 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.039188 | 0.039188 | 0.039188 | 0.0 | 0.12 Other | | 1.224 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1489082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489082 -212.3391 -212.3391 -18.920882 67.990513 -20.664818 -104.08834 -212.3391 0 1489100 -212.33989 -212.33989 -12.676345 3.7907285 -25.124958 -16.694806 -212.33989 0 1489200 -212.34003 -212.34003 0.3736008 0.40892504 -1.3460503 2.0579276 -212.34003 0 1489300 -212.34004 -212.34004 0.96271267 1.6071971 1.4559514 -0.17501049 -212.34004 0 1489400 -212.34005 -212.34005 0.12621896 0.095096765 -0.10174782 0.38530794 -212.34005 0 1489500 -212.34005 -212.34005 -0.044361133 -0.07201747 -0.046203826 -0.014862102 -212.34005 0 1489600 -212.34005 -212.34005 -0.041658765 -0.0027192969 -0.13810264 0.01584564 -212.34005 0 1489700 -212.34005 -212.34005 -0.045197344 -0.0045766875 -0.077871636 -0.05314371 -212.34005 0 1489764 -212.34005 -212.34005 -0.0042305326 -0.0032263877 -0.0080745833 -0.001390627 -212.34005 0 Loop time of 21.3437 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 = -212.339101633 -212.340050448 -212.340050448 Force two-norm initial, final = 0.400597 4.00191e-05 Force max component initial, final = 0.32611 2.5298e-05 Final line search alpha, max atom move = 1 2.5298e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.653 | 19.653 | 19.653 | 0.0 | 92.08 Neigh | 0.47009 | 0.47009 | 0.47009 | 0.0 | 2.20 Comm | 0.29563 | 0.29563 | 0.29563 | 0.0 | 1.39 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 0.9232 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1489764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489764 -212.37213 -212.37213 -12.058633 54.995548 -16.019395 -75.152051 -212.37213 0 1489800 -212.37264 -212.37264 2.7424662 -8.2026706 7.7859028 8.6441665 -212.37264 0 1489900 -212.37269 -212.37269 -0.048821369 0.8608876 -0.93360242 -0.07374929 -212.37269 0 1490000 -212.3727 -212.3727 -0.040432174 0.31434285 -0.74129237 0.305653 -212.3727 0 1490100 -212.3727 -212.3727 0.018790255 0.28564648 -0.064770509 -0.16450521 -212.3727 0 1490200 -212.3727 -212.3727 -0.034840006 -0.01851244 -0.075041135 -0.010966444 -212.3727 0 1490300 -212.3727 -212.3727 -0.08332002 -0.070049022 -0.10222592 -0.077685124 -212.3727 0 1490400 -212.3727 -212.3727 0.033758441 0.034674938 0.045369459 0.021230925 -212.3727 0 1490427 -212.3727 -212.3727 -0.0066811423 -0.0093984163 -0.0047152492 -0.0059297615 -212.3727 0 Loop time of 20.8284 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.37213478 -212.372696919 -212.372696919 Force two-norm initial, final = 0.300411 4.70003e-05 Force max component initial, final = 0.235422 2.94311e-05 Final line search alpha, max atom move = 1 2.94311e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.156 | 19.156 | 19.156 | 0.0 | 91.97 Neigh | 0.38764 | 0.38764 | 0.38764 | 0.0 | 1.86 Comm | 0.40008 | 0.40008 | 0.40008 | 0.0 | 1.92 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.022143 | 0.022143 | 0.022143 | 0.0 | 0.11 Other | | 0.8621 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490427 -212.39105 -212.39105 -5.8003795 37.028444 -11.490271 -42.939312 -212.39105 0 1490500 -212.39123 -212.39123 -0.29036717 -0.84593239 -0.29774724 0.27257812 -212.39123 0 1490600 -212.39124 -212.39124 -0.51636956 -0.52285513 -0.68394976 -0.34230378 -212.39124 0 1490700 -212.39124 -212.39124 -0.0036420148 0.0095384762 0.053100241 -0.073564761 -212.39124 0 1490800 -212.39124 -212.39124 -0.0002124881 0.0011030722 0.0021306882 -0.0038712247 -212.39124 0 1490900 -212.39124 -212.39124 -0.00033678495 -0.00026033185 -0.00047187998 -0.00027814302 -212.39124 0 1491000 -212.39124 -212.39124 -1.8555001e-07 -4.6528879e-07 -2.0183899e-06 1.9270287e-06 -212.39124 0 1491100 -212.39124 -212.39124 -3.9993794e-07 -1.2843466e-07 -7.3829564e-07 -3.3308352e-07 -212.39124 0 1491200 -212.39124 -212.39124 2.4002057e-08 3.3728215e-08 3.6977458e-08 1.300497e-09 -212.39124 0 1491300 -212.39124 -212.39124 -1.4105526e-08 -1.8186994e-08 -1.3707284e-08 -1.0422299e-08 -212.39124 0 1491397 -212.39124 -212.39124 -6.7940697e-10 -1.7280377e-09 2.6051333e-10 -5.7069649e-10 -212.39124 0 Loop time of 29.9656 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 = -212.391051681 -212.391238812 -212.391238812 Force two-norm initial, final = 0.18365 5.9928e-12 Force max component initial, final = 0.134498 5.41158e-12 Final line search alpha, max atom move = 1 5.41158e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.74 | 27.74 | 27.74 | 0.0 | 92.57 Neigh | 0.37188 | 0.37188 | 0.37188 | 0.0 | 1.24 Comm | 0.50271 | 0.50271 | 0.50271 | 0.0 | 1.68 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0024426 | 0.0024426 | 0.0024426 | 0.0 | 0.01 Other | | 1.348 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1491397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491397 -212.3933 -212.3933 -1.5932041 10.909232 -8.5881137 -7.1007305 -212.3933 0 1491400 -212.3933 -212.3933 1.0098127 0.051554851 7.153406 -4.1755229 -212.3933 0 1491500 -212.39332 -212.39332 0.39985004 1.0321774 0.75109622 -0.58372347 -212.39332 0 1491600 -212.39332 -212.39332 -0.34019947 -0.48736512 -0.47115598 -0.062077302 -212.39332 0 1491700 -212.39332 -212.39332 -0.48922762 -0.28144309 -0.3321065 -0.85413327 -212.39332 0 1491800 -212.39332 -212.39332 -0.063838825 -0.19290721 0.25606662 -0.25467589 -212.39332 0 1491900 -212.39332 -212.39332 -0.0011270744 0.0198955 0.0040971509 -0.027373874 -212.39332 0 1492000 -212.39332 -212.39332 -0.0056433844 -0.0075630358 -0.0084596337 -0.00090748362 -212.39332 0 1492100 -212.39332 -212.39332 -0.00066354244 -0.0015870503 -0.001097679 0.00069410198 -212.39332 0 1492177 -212.39332 -212.39332 -2.1352915e-06 -3.7533978e-06 9.5549841e-08 -2.7480265e-06 -212.39332 0 Loop time of 23.8264 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.393299716 -212.393317131 -212.393317131 Force two-norm initial, final = 0.0495939 5.43384e-07 Force max component initial, final = 0.0341695 1.43871e-07 Final line search alpha, max atom move = 0.5 7.19355e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.289 | 22.289 | 22.289 | 0.0 | 93.55 Neigh | 0.17741 | 0.17741 | 0.17741 | 0.0 | 0.74 Comm | 0.3333 | 0.3333 | 0.3333 | 0.0 | 1.40 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 1.025 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1492177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492177 -212.37826 -212.37826 7.603443 -11.992605 -3.7504497 38.553384 -212.37826 0 1492200 -212.37837 -212.37837 0.14945342 -0.061233421 -0.032305521 0.5418992 -212.37837 0 1492300 -212.37839 -212.37839 -0.071040716 0.77536264 -0.4898934 -0.49859139 -212.37839 0 1492400 -212.37839 -212.37839 -0.011624952 0.40171557 0.0097706431 -0.44636107 -212.37839 0 1492500 -212.37839 -212.37839 0.011925801 -0.18588648 0.42515001 -0.20348613 -212.37839 0 1492600 -212.37839 -212.37839 -0.0058396818 -0.0049436553 -0.0067543005 -0.0058210896 -212.37839 0 1492700 -212.37839 -212.37839 -0.0025358628 -0.0053274556 0.00042060366 -0.0027007363 -212.37839 0 1492800 -212.37839 -212.37839 -0.00052672782 -0.0004602321 -0.0010383552 -8.1596205e-05 -212.37839 0 1492900 -212.37839 -212.37839 -1.2028971e-06 -1.6277061e-06 -1.0394151e-06 -9.4157018e-07 -212.37839 0 1493000 -212.37839 -212.37839 -9.4656967e-09 -1.2749883e-08 -1.2836008e-08 -2.8111989e-09 -212.37839 0 1493100 -212.37839 -212.37839 8.054791e-09 1.1750855e-08 7.6471026e-09 4.7664152e-09 -212.37839 0 1493200 -212.37839 -212.37839 5.1081411e-10 1.8458587e-09 -8.528198e-10 5.3940344e-10 -212.37839 0 1493300 -212.37839 -212.37839 -1.7249806e-10 9.058724e-11 4.018491e-11 -6.4826634e-10 -212.37839 0 1493305 -212.37839 -212.37839 -1.0975464e-10 -8.9678949e-10 2.1676583e-11 5.4584898e-10 -212.37839 0 Loop time of 34.6769 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.378258063 -212.378392649 -212.378392649 Force two-norm initial, final = 0.129432 3.38657e-12 Force max component initial, final = 0.120754 2.80919e-12 Final line search alpha, max atom move = 1 2.80919e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.522 | 32.522 | 32.522 | 0.0 | 93.78 Neigh | 0.19523 | 0.19523 | 0.19523 | 0.0 | 0.56 Comm | 0.44485 | 0.44485 | 0.44485 | 0.0 | 1.28 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.023177 | 0.023177 | 0.023177 | 0.0 | 0.07 Other | | 1.492 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493305 -212.34734 -212.34734 13.22283 -34.668176 1.020746 73.315921 -212.34734 0 1493400 -212.34782 -212.34782 -2.2121498 0.018556913 -4.8527993 -1.8022071 -212.34782 0 1493500 -212.34782 -212.34782 0.093734163 -0.20416997 0.37278092 0.11259154 -212.34782 0 1493600 -212.34782 -212.34782 0.058936824 -0.27037996 -0.004841595 0.45203203 -212.34782 0 1493700 -212.34782 -212.34782 -0.0049195909 -0.006243421 -0.0052032121 -0.0033121396 -212.34782 0 1493800 -212.34782 -212.34782 0.032443296 0.031658331 0.019999978 0.045671581 -212.34782 0 1493900 -212.34782 -212.34782 0.0026603714 0.013103289 -0.0014542032 -0.0036679717 -212.34782 0 1493984 -212.34782 -212.34782 -0.00026620299 -0.00026868858 -0.00022970631 -0.00030021407 -212.34782 0 Loop time of 21.1167 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.347341551 -212.347818528 -212.347818528 Force two-norm initial, final = 0.258813 2.58163e-06 Force max component initial, final = 0.229647 9.40244e-07 Final line search alpha, max atom move = 1 9.40244e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.472 | 19.472 | 19.472 | 0.0 | 92.21 Neigh | 0.34261 | 0.34261 | 0.34261 | 0.0 | 1.62 Comm | 0.31044 | 0.31044 | 0.31044 | 0.0 | 1.47 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 0.9893 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1493984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493984 -212.30358 -212.30358 19.661239 -55.274953 5.2281707 109.0305 -212.30358 0 1494000 -212.30435 -212.30435 -10.479183 -17.539898 -2.7126515 -11.185 -212.30435 0 1494100 -212.30454 -212.30454 0.25664594 -0.54041766 -0.11716168 1.4275172 -212.30454 0 1494200 -212.30454 -212.30454 -0.0602275 -0.040957932 -0.1292449 -0.010479668 -212.30454 0 1494300 -212.30454 -212.30454 -0.042244177 -0.033242504 -0.083572881 -0.009917144 -212.30454 0 1494400 -212.30454 -212.30454 -0.0080931639 0.015950585 0.047359505 -0.087589582 -212.30454 0 1494500 -212.30454 -212.30454 0.00020753081 0.00040388449 -0.00015177027 0.00037047821 -212.30454 0 1494600 -212.30454 -212.30454 -1.2761654e-05 -5.7163504e-05 -0.00011611001 0.00013498855 -212.30454 0 1494695 -212.30454 -212.30454 1.7098269e-09 4.0473581e-08 -2.4282728e-08 -1.1061372e-08 -212.30454 0 Loop time of 22.1479 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.30357535 -212.304542083 -212.304542083 Force two-norm initial, final = 0.389687 6.1308e-09 Force max component initial, final = 0.341547 1.35127e-09 Final line search alpha, max atom move = 0.5 6.75635e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.498 | 20.498 | 20.498 | 0.0 | 92.55 Neigh | 0.57364 | 0.57364 | 0.57364 | 0.0 | 2.59 Comm | 0.24098 | 0.24098 | 0.24098 | 0.0 | 1.09 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.01 Other | | 0.8333 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1494695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494695 -212.25106 -212.25106 24.887393 -65.399402 11.347541 128.71404 -212.25106 0 1494700 -212.25195 -212.25195 -15.706584 -1.1560305 -23.589079 -22.374642 -212.25195 0 1494800 -212.2524 -212.2524 -0.51656589 3.7311249 -0.23071616 -5.0501065 -212.2524 0 1494900 -212.25244 -212.25244 -0.05365865 -0.33237037 -0.22619962 0.39759404 -212.25244 0 1495000 -212.25244 -212.25244 -0.28181895 0.086184401 -0.45093463 -0.48070662 -212.25244 0 1495100 -212.25244 -212.25244 0.016863476 0.22409262 -0.058853069 -0.11464912 -212.25244 0 1495200 -212.25244 -212.25244 -0.011089585 -0.016385816 -0.053188591 0.036305653 -212.25244 0 1495300 -212.25244 -212.25244 -0.000101891 -0.00070877837 0.00014652566 0.00025657972 -212.25244 0 1495400 -212.25244 -212.25244 -4.7150628e-08 -3.996143e-07 8.7915051e-08 1.7024736e-07 -212.25244 0 1495401 -212.25244 -212.25244 -4.7150628e-08 -3.996143e-07 8.7915051e-08 1.7024736e-07 -212.25244 0 Loop time of 22.4191 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.251063318 -212.252442064 -212.252442064 Force two-norm initial, final = 0.461647 1.10133e-08 Force max component initial, final = 0.403258 2.37265e-09 Final line search alpha, max atom move = 0.5 1.18633e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.167 | 20.167 | 20.167 | 0.0 | 89.95 Neigh | 0.95165 | 0.95165 | 0.95165 | 0.0 | 4.24 Comm | 0.44797 | 0.44797 | 0.44797 | 0.0 | 2.00 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.021905 | 0.021905 | 0.021905 | 0.0 | 0.10 Other | | 0.8302 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1495401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495401 -212.19406 -212.19406 22.904293 -78.048291 11.459878 135.30129 -212.19406 0 1495500 -212.19564 -212.19564 -1.307253 -2.5176148 -0.61124622 -0.792898 -212.19564 0 1495600 -212.19566 -212.19566 0.72449181 0.91607621 0.22878191 1.0286173 -212.19566 0 1495700 -212.19566 -212.19566 -0.24924045 -0.89411984 0.091994282 0.054404215 -212.19566 0 1495800 -212.19566 -212.19566 0.12534212 0.03783825 0.26804415 0.07014395 -212.19566 0 1495900 -212.19566 -212.19566 -0.082593715 -0.080228058 -0.082387634 -0.085165452 -212.19566 0 1496000 -212.19566 -212.19566 0.048772899 0.070318789 0.0003807188 0.07561919 -212.19566 0 1496100 -212.19566 -212.19566 0.053004405 0.052210904 0.10461101 0.0021913001 -212.19566 0 1496200 -212.19566 -212.19566 -1.0584843e-06 -2.930137e-06 -6.7072752e-06 6.4619594e-06 -212.19566 0 1496300 -212.19566 -212.19566 -5.8493063e-09 2.3929824e-09 6.54543e-09 -2.6486331e-08 -212.19566 0 1496328 -212.19566 -212.19566 1.3211162e-09 8.7976113e-10 1.9899969e-09 1.0935907e-09 -212.19566 0 Loop time of 29.0762 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.194064711 -212.19565866 -212.19565866 Force two-norm initial, final = 0.499426 5.91007e-11 Force max component initial, final = 0.423966 1.4971e-11 Final line search alpha, max atom move = 0.5 7.48549e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.615 | 26.615 | 26.615 | 0.0 | 91.53 Neigh | 0.82137 | 0.82137 | 0.82137 | 0.0 | 2.82 Comm | 0.4224 | 0.4224 | 0.4224 | 0.0 | 1.45 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.08 Other | | 1.195 | | | 4.11 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: 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 = 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 : 1496328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496328 -212.22857 -212.22857 -13.919507 3.812457 33.702656 -79.273633 -212.22857 0 1496400 -212.22907 -212.22907 1.5408176 7.6420491 -0.97328957 -2.0463067 -212.22907 0 1496500 -212.2291 -212.2291 0.62952765 0.91710537 0.16723955 0.80423803 -212.2291 0 1496600 -212.2291 -212.2291 -0.15135313 0.14341235 -0.19425133 -0.4032204 -212.2291 0 1496700 -212.2291 -212.2291 -0.0062384846 0.0086152074 -0.024632644 -0.0026980172 -212.2291 0 1496800 -212.2291 -212.2291 -0.00046702572 -0.00043739477 -0.00050922878 -0.00045445362 -212.2291 0 1496851 -212.2291 -212.2291 -4.4487762e-06 7.4391353e-06 -4.8579747e-06 -1.5927489e-05 -212.2291 0 Loop time of 17.3554 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 = -212.228570403 -212.22910223 -212.22910223 Force two-norm initial, final = 0.275286 3.80108e-07 Force max component initial, final = 0.248445 9.64738e-08 Final line search alpha, max atom move = 1 9.64738e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.99 | 14.99 | 14.99 | 0.0 | 86.37 Neigh | 1.4135 | 1.4135 | 1.4135 | 0.0 | 8.14 Comm | 0.34332 | 0.34332 | 0.34332 | 0.0 | 1.98 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.01 Other | | 0.6071 | | | 3.50 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: 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 = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496851 -212.17402 -212.17402 20.76337 -84.120033 20.400418 126.00972 -212.17402 0 1496900 -212.17535 -212.17535 2.8082575 2.7520532 21.009014 -15.336295 -212.17535 0 1497000 -212.17542 -212.17542 -0.042388752 -0.059636134 0.2055615 -0.27309162 -212.17542 0 1497100 -212.17542 -212.17542 0.027811397 -0.15287231 -0.0060900822 0.24239658 -212.17542 0 1497200 -212.17542 -212.17542 -0.2487035 -0.26069181 -0.19430568 -0.29111301 -212.17542 0 1497300 -212.17543 -212.17543 0.096832179 0.15396659 0.050905613 0.085624332 -212.17543 0 1497400 -212.17543 -212.17543 0.035504165 0.033002265 0.14614343 -0.072633198 -212.17543 0 1497500 -212.17543 -212.17543 0.043286346 0.18271667 -0.05203927 -0.00081836513 -212.17543 0 1497600 -212.17543 -212.17543 -0.010655937 -0.14615117 0.30403601 -0.18985265 -212.17543 0 1497700 -212.17543 -212.17543 0.018270358 0.08495578 0.029566868 -0.059711573 -212.17543 0 1497800 -212.17543 -212.17543 0.0089336204 0.013661581 0.018666256 -0.0055269761 -212.17543 0 1497900 -212.17543 -212.17543 0.0047830304 0.0049505932 0.0026732046 0.0067252934 -212.17543 0 1498000 -212.17543 -212.17543 -9.635273e-06 -2.7522705e-05 3.5143452e-06 -4.8974594e-06 -212.17543 0 1498100 -212.17543 -212.17543 -3.104352e-08 2.8464652e-07 -1.8181389e-07 -1.9596319e-07 -212.17543 0 1498200 -212.17543 -212.17543 2.2279814e-08 3.1367045e-08 1.0780271e-09 3.4394369e-08 -212.17543 0 1498300 -212.17543 -212.17543 5.3804135e-09 1.3533811e-08 1.7323162e-09 8.7511363e-10 -212.17543 0 1498400 -212.17543 -212.17543 -2.2125528e-10 5.8697046e-10 -5.7651775e-10 -6.7421855e-10 -212.17543 0 1498418 -212.17543 -212.17543 -2.0153526e-10 3.0065096e-10 -5.6748921e-10 -3.3776751e-10 -212.17543 0 Loop time of 50.403 on 1 procs for 1567 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.174018058 -212.175425546 -212.175425546 Force two-norm initial, final = 0.486977 2.82165e-12 Force max component initial, final = 0.394877 1.77837e-12 Final line search alpha, max atom move = 1 1.77837e-12 Iterations, force evaluations = 1567 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.021 | 47.021 | 47.021 | 0.0 | 93.29 Neigh | 0.52683 | 0.52683 | 0.52683 | 0.0 | 1.05 Comm | 0.80322 | 0.80322 | 0.80322 | 0.0 | 1.59 Output | 0.021211 | 0.021211 | 0.021211 | 0.0 | 0.04 Modify | 0.040453 | 0.040453 | 0.040453 | 0.0 | 0.08 Other | | 1.99 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1498418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498418 -212.12251 -212.12251 20.759333 -80.632231 18.401815 124.50841 -212.12251 0 1498500 -212.12377 -212.12377 -0.85820914 -1.1184948 0.85841484 -2.3145474 -212.12377 0 1498600 -212.12381 -212.12381 0.1068987 0.38735152 0.10687013 -0.17352555 -212.12381 0 1498700 -212.12381 -212.12381 0.039017813 -0.0044290597 0.0068608765 0.11462162 -212.12381 0 1498800 -212.12381 -212.12381 -0.00035446922 -0.0055063532 0.0030113684 0.0014315771 -212.12381 0 1498900 -212.12381 -212.12381 0.0075349375 0.0067601054 0.0049418023 0.010902905 -212.12381 0 1499000 -212.12381 -212.12381 1.5693825e-05 0.00035148598 -0.00057033395 0.00026592945 -212.12381 0 1499100 -212.12381 -212.12381 -2.2346517e-05 -2.6031213e-06 -6.5484092e-06 -5.788802e-05 -212.12381 0 1499200 -212.12381 -212.12381 -1.6356077e-06 7.6511389e-06 -3.3752628e-05 2.1194667e-05 -212.12381 0 1499263 -212.12381 -212.12381 8.9477096e-06 -1.3938981e-06 8.9828805e-06 1.9254146e-05 -212.12381 0 Loop time of 28.7439 on 1 procs for 845 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.122506211 -212.123808014 -212.123808014 Force two-norm initial, final = 0.476013 1.05056e-07 Force max component initial, final = 0.390234 6.03364e-08 Final line search alpha, max atom move = 1 6.03364e-08 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.43 | 26.43 | 26.43 | 0.0 | 91.95 Neigh | 0.67208 | 0.67208 | 0.67208 | 0.0 | 2.34 Comm | 0.34409 | 0.34409 | 0.34409 | 0.0 | 1.20 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.022826 | 0.022826 | 0.022826 | 0.0 | 0.08 Other | | 1.274 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1499263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499263 -212.07626 -212.07626 20.869101 -71.806825 18.164348 116.24978 -212.07626 0 1499300 -212.07726 -212.07726 1.7625817 0.3709365 1.297337 3.6194716 -212.07726 0 1499400 -212.07734 -212.07734 -0.053166131 0.24481255 -0.39379138 -0.010519565 -212.07734 0 1499500 -212.07734 -212.07734 0.0070774057 -0.18399655 -0.072145505 0.27737427 -212.07734 0 1499600 -212.07734 -212.07734 -0.012498687 0.0026057318 -0.018403081 -0.021698711 -212.07734 0 1499700 -212.07734 -212.07734 -0.00031722834 -0.0066469072 0.0080178253 -0.0023226031 -212.07734 0 1499800 -212.07734 -212.07734 0.00032614265 -0.00094334582 -0.0017828318 0.0037046055 -212.07734 0 1499900 -212.07734 -212.07734 -1.365679e-06 -2.2333648e-06 2.9563217e-07 -2.1593045e-06 -212.07734 0 1500000 -212.07734 -212.07734 -2.6391962e-09 -2.5918466e-06 -2.3515377e-06 4.9354667e-06 -212.07734 0 1500100 -212.07734 -212.07734 6.7363808e-09 1.0962518e-08 1.6201765e-09 7.6264475e-09 -212.07734 0 1500200 -212.07734 -212.07734 3.4835988e-09 3.1933722e-09 2.6534099e-09 4.6040142e-09 -212.07734 0 1500300 -212.07734 -212.07734 2.6615417e-09 -7.8292496e-10 6.5605391e-10 8.1114962e-09 -212.07734 0 1500317 -212.07734 -212.07734 2.5722911e-10 9.6320911e-11 1.2933059e-10 5.4603581e-10 -212.07734 0 Loop time of 32.4365 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.076255847 -212.077342224 -212.077342224 Force two-norm initial, final = 0.438763 2.42534e-12 Force max component initial, final = 0.364406 1.71142e-12 Final line search alpha, max atom move = 1 1.71142e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.076 | 30.076 | 30.076 | 0.0 | 92.72 Neigh | 0.58518 | 0.58518 | 0.58518 | 0.0 | 1.80 Comm | 0.50158 | 0.50158 | 0.50158 | 0.0 | 1.55 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.0024095 | 0.0024095 | 0.0024095 | 0.0 | 0.01 Other | | 1.271 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1500317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500317 -212.0377 -212.0377 15.491914 -61.629318 14.050784 94.054275 -212.0377 0 1500400 -212.03844 -212.03844 -2.0182276 2.4646688 -3.8902554 -4.6290961 -212.03844 0 1500500 -212.03845 -212.03845 -0.15546323 -0.44320544 0.11119515 -0.13437939 -212.03845 0 1500600 -212.03845 -212.03845 -0.0016540394 -0.00092395214 0.35007325 -0.35411142 -212.03845 0 1500700 -212.03845 -212.03845 -0.31430294 -0.18357523 -0.47156345 -0.28777015 -212.03845 0 1500800 -212.03845 -212.03845 -6.6645181e-05 -0.0018237068 -0.015949152 0.017572923 -212.03845 0 1500900 -212.03845 -212.03845 -0.013630445 -0.018016396 -0.0017200789 -0.021154858 -212.03845 0 1501000 -212.03845 -212.03845 0.011063034 0.017328352 0.0069550686 0.0089056809 -212.03845 0 1501100 -212.03845 -212.03845 -1.2019368e-05 -0.00017872922 0.00016016148 -1.7490367e-05 -212.03845 0 1501200 -212.03845 -212.03845 5.8565491e-07 6.470552e-07 1.8451462e-07 9.253949e-07 -212.03845 0 1501294 -212.03845 -212.03845 3.773861e-09 6.8974898e-09 -5.8513085e-09 1.0275402e-08 -212.03845 0 Loop time of 30.0812 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 = -212.037704579 -212.038450137 -212.038450137 Force two-norm initial, final = 0.360935 4.49524e-11 Force max component initial, final = 0.294879 3.22117e-11 Final line search alpha, max atom move = 1 3.22117e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.924 | 27.924 | 27.924 | 0.0 | 92.83 Neigh | 0.38379 | 0.38379 | 0.38379 | 0.0 | 1.28 Comm | 0.51926 | 0.51926 | 0.51926 | 0.0 | 1.73 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.252 | | | 4.16 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: 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 = 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 : 1501294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501294 -212.0084 -212.0084 12.469883 -44.11033 10.683253 70.836725 -212.0084 0 1501300 -212.00868 -212.00868 3.0286403 5.0866714 1.4593884 2.5398612 -212.00868 0 1501400 -212.00882 -212.00882 -0.056690453 -0.25687621 0.062114344 0.024690507 -212.00882 0 1501500 -212.00882 -212.00882 -0.021101751 0.21399528 -0.16698849 -0.11031205 -212.00882 0 1501600 -212.00882 -212.00882 0.03078547 0.053579792 -0.011458772 0.050235389 -212.00882 0 1501700 -212.00882 -212.00882 -0.0013422334 -0.0023532547 -0.0015481876 -0.00012525771 -212.00882 0 1501800 -212.00882 -212.00882 0.00010661101 7.7122987e-05 0.00014130164 0.00010140839 -212.00882 0 1501900 -212.00882 -212.00882 -1.7557863e-06 -3.8904095e-06 -1.6038281e-06 2.2687869e-07 -212.00882 0 1502000 -212.00882 -212.00882 -6.932507e-08 -6.3447329e-08 -5.4853338e-08 -8.9674543e-08 -212.00882 0 1502100 -212.00882 -212.00882 -4.2653752e-10 -2.510396e-10 -2.8174284e-10 -7.4683013e-10 -212.00882 0 1502200 -212.00882 -212.00882 8.3762516e-10 -1.950176e-09 8.6832315e-12 4.4543683e-09 -212.00882 0 1502203 -212.00882 -212.00882 2.9497058e-10 -1.3277724e-10 5.9771204e-10 4.1997695e-10 -212.00882 0 Loop time of 27.8841 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 = -212.008398156 -212.008824626 -212.008824626 Force two-norm initial, final = 0.268248 2.88175e-12 Force max component initial, final = 0.222116 1.87425e-12 Final line search alpha, max atom move = 1 1.87425e-12 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.149 | 26.149 | 26.149 | 0.0 | 93.78 Neigh | 0.17823 | 0.17823 | 0.17823 | 0.0 | 0.64 Comm | 0.3748 | 0.3748 | 0.3748 | 0.0 | 1.34 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0020964 | 0.0020964 | 0.0020964 | 0.0 | 0.01 Other | | 1.18 | | | 4.23 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: 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 = 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 : 1502203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502203 -211.98948 -211.98948 8.1257707 -29.635595 7.6495837 46.363323 -211.98948 0 1502300 -211.98966 -211.98966 -0.15704733 -0.25901596 -0.16955318 -0.042572833 -211.98966 0 1502400 -211.98966 -211.98966 -0.029683321 -0.031441431 -0.048702788 -0.0089057436 -211.98966 0 1502500 -211.98966 -211.98966 -0.00031998179 -0.00029154222 -0.00024166721 -0.00042673593 -211.98966 0 1502600 -211.98966 -211.98966 0.00015435893 -0.00015667191 0.00046115119 0.00015859751 -211.98966 0 1502700 -211.98966 -211.98966 1.2145641e-05 -5.3704538e-05 8.6677303e-05 3.4641596e-06 -211.98966 0 1502800 -211.98966 -211.98966 1.5002726e-05 -3.7264994e-05 -6.7849786e-06 8.905815e-05 -211.98966 0 1502900 -211.98966 -211.98966 8.5735899e-06 3.093423e-05 -9.9830047e-06 4.7695445e-06 -211.98966 0 1503000 -211.98966 -211.98966 2.3270964e-08 8.9121555e-08 2.3679179e-09 -2.167658e-08 -211.98966 0 1503100 -211.98966 -211.98966 -1.0341914e-09 -7.5858373e-09 8.2694482e-09 -3.7861852e-09 -211.98966 0 1503200 -211.98966 -211.98966 1.9569993e-09 1.6184707e-09 3.1997052e-09 1.0528221e-09 -211.98966 0 1503236 -211.98966 -211.98966 1.1696838e-09 -2.6565129e-09 3.6855845e-09 2.4799799e-09 -211.98966 0 Loop time of 31.6769 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.98947913 -211.989658373 -211.989658373 Force two-norm initial, final = 0.177104 1.64344e-11 Force max component initial, final = 0.145392 1.15579e-11 Final line search alpha, max atom move = 1 1.15579e-11 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.521 | 29.521 | 29.521 | 0.0 | 93.19 Neigh | 0.49055 | 0.49055 | 0.49055 | 0.0 | 1.55 Comm | 0.47788 | 0.47788 | 0.47788 | 0.0 | 1.51 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0026138 | 0.0026138 | 0.0026138 | 0.0 | 0.01 Other | | 1.185 | | | 3.74 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: 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 = 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 : 1503236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503236 -211.9816 -211.9816 5.4568594 -9.7567008 3.4307079 22.696571 -211.9816 0 1503300 -211.98164 -211.98164 1.1612962 -0.70562154 2.7778392 1.4116709 -211.98164 0 1503400 -211.98164 -211.98164 0.25889993 0.2118 0.3713646 0.19353518 -211.98164 0 1503500 -211.98164 -211.98164 -0.079196151 -0.072217043 -0.21787836 0.052506951 -211.98164 0 1503600 -211.98164 -211.98164 -0.18040667 -0.18852982 -0.16817825 -0.18451194 -211.98164 0 1503700 -211.98164 -211.98164 -6.2768542e-05 3.3819848e-05 -0.00025613485 3.4009373e-05 -211.98164 0 1503800 -211.98164 -211.98164 -3.3619287e-06 4.1234956e-06 -8.0961181e-06 -6.1131636e-06 -211.98164 0 1503900 -211.98164 -211.98164 -6.2200595e-07 2.0219186e-07 3.3558068e-07 -2.4037904e-06 -211.98164 0 1503982 -211.98164 -211.98164 6.554426e-09 1.2728658e-08 -7.682068e-09 1.4616688e-08 -211.98164 0 Loop time of 22.9283 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.981599397 -211.981640607 -211.981640607 Force two-norm initial, final = 0.079554 2.53924e-10 Force max component initial, final = 0.0711791 5.02875e-11 Final line search alpha, max atom move = 0.5 2.51437e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.72 | 21.72 | 21.72 | 0.0 | 94.73 Neigh | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.69 Comm | 0.25953 | 0.25953 | 0.25953 | 0.0 | 1.13 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 0.01 Other | | 0.7885 | | | 3.44 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: 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 = 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 : 1503982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503982 -211.98509 -211.98509 -1.6414366 3.0041259 0.30858813 -8.2370238 -211.98509 0 1504000 -211.9851 -211.9851 2.2140009 1.0505291 2.7501335 2.8413401 -211.9851 0 1504100 -211.9851 -211.9851 -0.067948025 0.62711919 -0.18684439 -0.64411888 -211.9851 0 1504200 -211.9851 -211.9851 0.036332608 -0.07634441 0.051634051 0.13370818 -211.9851 0 1504300 -211.9851 -211.9851 -0.092355384 0.098231234 -0.096063757 -0.27923363 -211.9851 0 1504400 -211.9851 -211.9851 0.034340201 -0.03828145 0.034086698 0.10721535 -211.9851 0 1504500 -211.9851 -211.9851 -9.503034e-05 -0.00023554721 -7.7962173e-05 2.8418363e-05 -211.9851 0 1504600 -211.9851 -211.9851 -3.3517319e-06 -6.3215223e-07 -3.9431674e-06 -5.4798762e-06 -211.9851 0 1504700 -211.9851 -211.9851 1.6689375e-07 1.810668e-07 -7.7516301e-08 3.9713075e-07 -211.9851 0 1504768 -211.9851 -211.9851 -1.0206288e-08 -2.4426397e-08 -4.1297652e-08 3.5105186e-08 -211.9851 0 Loop time of 24.1615 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 = -211.985090253 -211.985100206 -211.985100206 Force two-norm initial, final = 0.0284928 1.93584e-10 Force max component initial, final = 0.0258333 1.29518e-10 Final line search alpha, max atom move = 1 1.29518e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.669 | 22.669 | 22.669 | 0.0 | 93.82 Neigh | 0.11893 | 0.11893 | 0.11893 | 0.0 | 0.49 Comm | 0.4379 | 0.4379 | 0.4379 | 0.0 | 1.81 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.034884 | 0.034884 | 0.034884 | 0.0 | 0.14 Other | | 0.9007 | | | 3.73 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: 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 : 1504768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504768 -211.9998 -211.9998 -5.8914136 20.197289 -3.674085 -34.197444 -211.9998 0 1504800 -211.99989 -211.99989 -1.0216912 -0.98140398 -0.69044538 -1.3932242 -211.99989 0 1504900 -211.9999 -211.9999 -0.42148786 0.54307055 -0.24995618 -1.5575779 -211.9999 0 1505000 -211.9999 -211.9999 -0.088581283 -0.29602728 0.040271784 -0.0099883584 -211.9999 0 1505100 -211.9999 -211.9999 0.41025967 0.54230209 0.65344985 0.035027082 -211.9999 0 1505200 -211.9999 -211.9999 -0.04796987 0.022796347 -0.023402166 -0.14330379 -211.9999 0 1505300 -211.9999 -211.9999 0.0033746017 0.0016509468 -0.0036606372 0.012133496 -211.9999 0 1505400 -211.9999 -211.9999 0.0077529866 0.0076508627 0.0091455115 0.0064625854 -211.9999 0 1505500 -211.9999 -211.9999 7.8350153e-05 7.5073034e-05 6.5473992e-05 9.4503433e-05 -211.9999 0 1505600 -211.9999 -211.9999 8.884975e-08 8.1797369e-08 5.9272171e-08 1.2547971e-07 -211.9999 0 1505700 -211.9999 -211.9999 -2.4776414e-08 -2.3510011e-08 -2.5405758e-08 -2.5413475e-08 -211.9999 0 1505731 -211.9999 -211.9999 4.5798363e-10 1.4002784e-09 -1.5401721e-09 1.5138447e-09 -211.9999 0 Loop time of 29.6611 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.999797005 -211.999899672 -211.999899672 Force two-norm initial, final = 0.127357 9.94875e-12 Force max component initial, final = 0.10725 4.83017e-12 Final line search alpha, max atom move = 1 4.83017e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.699 | 27.699 | 27.699 | 0.0 | 93.38 Neigh | 0.29771 | 0.29771 | 0.29771 | 0.0 | 1.00 Comm | 0.35177 | 0.35177 | 0.35177 | 0.0 | 1.19 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.043292 | 0.043292 | 0.043292 | 0.0 | 0.15 Other | | 1.269 | | | 4.28 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: 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 = 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 : 1505731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505731 -212.02512 -212.02512 -10.923397 36.182135 -9.2750833 -59.677244 -212.02512 0 1505800 -212.02542 -212.02542 -0.1191448 -0.53805528 -0.35752588 0.53814675 -212.02542 0 1505900 -212.02543 -212.02543 0.40880542 0.61980985 0.58908239 0.017524028 -212.02543 0 1506000 -212.02543 -212.02543 0.18273215 0.32676533 0.20108309 0.020348016 -212.02543 0 1506100 -212.02543 -212.02543 -0.27766004 -0.544292 0.16145408 -0.4501422 -212.02543 0 1506200 -212.02543 -212.02543 -0.0034058286 -0.025121807 0.039776681 -0.02487236 -212.02543 0 1506300 -212.02543 -212.02543 0.0014961026 -0.0035323688 0.0015332369 0.0064874396 -212.02543 0 1506400 -212.02543 -212.02543 0.0059348697 0.0065735398 0.0019613018 0.0092697674 -212.02543 0 1506500 -212.02543 -212.02543 -1.8282496e-05 -1.8892999e-05 -1.9494038e-05 -1.6460452e-05 -212.02543 0 1506600 -212.02543 -212.02543 -7.2479343e-10 1.0825656e-09 -4.1672834e-09 9.1033752e-10 -212.02543 0 1506699 -212.02543 -212.02543 -9.4468777e-09 -9.0266343e-09 3.6931987e-09 -2.3007198e-08 -212.02543 0 Loop time of 29.8718 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 = -212.025124993 -212.025428904 -212.025428904 Force two-norm initial, final = 0.224504 7.87889e-11 Force max component initial, final = 0.18715 7.2156e-11 Final line search alpha, max atom move = 1 7.2156e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.896 | 27.896 | 27.896 | 0.0 | 93.39 Neigh | 0.40072 | 0.40072 | 0.40072 | 0.0 | 1.34 Comm | 0.45425 | 0.45425 | 0.45425 | 0.0 | 1.52 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0024757 | 0.0024757 | 0.0024757 | 0.0 | 0.01 Other | | 1.118 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1506699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506699 -212.06015 -212.06015 -16.267323 50.535806 -12.755703 -86.582074 -212.06015 0 1506700 -212.0602 -212.0602 11.263447 18.358611 2.0636582 13.368073 -212.0602 0 1506800 -212.06074 -212.06074 -0.048617267 -0.029222541 -0.089280631 -0.027348627 -212.06074 0 1506900 -212.06074 -212.06074 0.24418851 -0.011029492 0.030435496 0.71315953 -212.06074 0 1507000 -212.06074 -212.06074 -0.085212151 -0.22765984 -0.091854967 0.063878358 -212.06074 0 1507100 -212.06074 -212.06074 -0.030299517 -0.03736726 -0.014714678 -0.038816614 -212.06074 0 1507200 -212.06074 -212.06074 -0.0014312015 -0.026571459 0.014580742 0.0076971121 -212.06074 0 1507300 -212.06074 -212.06074 0.0076321084 0.012088247 0.0072306991 0.0035773796 -212.06074 0 1507400 -212.06074 -212.06074 -0.00091431597 -0.0011770985 -0.014941204 0.013375354 -212.06074 0 1507500 -212.06074 -212.06074 7.4493135e-05 0.00098920608 -0.0015635746 0.00079784796 -212.06074 0 1507600 -212.06074 -212.06074 -2.036198e-05 -3.1463144e-05 -2.7270204e-05 -2.3525931e-06 -212.06074 0 1507700 -212.06074 -212.06074 -1.6226535e-08 6.2741821e-08 3.606612e-08 -1.4748755e-07 -212.06074 0 1507800 -212.06074 -212.06074 -3.4184106e-09 -4.8055204e-09 -1.4212379e-09 -4.0284734e-09 -212.06074 0 1507888 -212.06074 -212.06074 -9.5161497e-10 -1.5472957e-09 -1.2673938e-09 -4.0155371e-11 -212.06074 0 Loop time of 36.6823 on 1 procs for 1189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.06014627 -212.06074425 -212.06074425 Force two-norm initial, final = 0.321785 7.46386e-12 Force max component initial, final = 0.271502 4.85053e-12 Final line search alpha, max atom move = 1 4.85053e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.186 | 34.186 | 34.186 | 0.0 | 93.20 Neigh | 0.43778 | 0.43778 | 0.43778 | 0.0 | 1.19 Comm | 0.5707 | 0.5707 | 0.5707 | 0.0 | 1.56 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.019547 | 0.019547 | 0.019547 | 0.0 | 0.05 Other | | 1.467 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1507888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507888 -212.10339 -212.10339 -18.124142 64.107839 -15.375305 -103.10496 -212.10339 0 1507900 -212.10409 -212.10409 3.4395701 1.4534305 6.4084656 2.4568144 -212.10409 0 1508000 -212.10429 -212.10429 -2.6739076 -0.50857535 -5.941038 -1.5721095 -212.10429 0 1508100 -212.1043 -212.1043 0.51253379 0.25685608 0.71263414 0.56811114 -212.1043 0 1508200 -212.1043 -212.1043 -0.043830273 -0.33059587 -0.021621111 0.22072616 -212.1043 0 1508300 -212.1043 -212.1043 0.028772639 -0.050877953 -0.057858141 0.19505401 -212.1043 0 1508400 -212.1043 -212.1043 -0.05631124 -0.081350529 -0.032673776 -0.054909416 -212.1043 0 1508500 -212.1043 -212.1043 -0.031494871 -0.051726208 -0.014252306 -0.0285061 -212.1043 0 1508600 -212.1043 -212.1043 0.0052905894 0.023500832 -0.012458755 0.0048296915 -212.1043 0 1508700 -212.1043 -212.1043 -0.00078951695 0.00066157429 0.0014514079 -0.0044815331 -212.1043 0 1508800 -212.1043 -212.1043 -7.8916998e-05 -0.00075836609 0.00064123828 -0.00011962318 -212.1043 0 1508900 -212.1043 -212.1043 0.00028802382 -0.00061712084 0.0010816074 0.0003995849 -212.1043 0 1509000 -212.1043 -212.1043 6.0071401e-07 7.433386e-05 -9.1913623e-05 1.9381905e-05 -212.1043 0 1509100 -212.1043 -212.1043 9.27892e-07 1.1336835e-06 6.0654273e-07 1.0434498e-06 -212.1043 0 1509200 -212.1043 -212.1043 -2.4722842e-07 -3.4727362e-07 -2.9982237e-07 -9.4589273e-08 -212.1043 0 1509300 -212.1043 -212.1043 4.0713822e-10 1.5578567e-10 -7.2735672e-11 1.1383647e-09 -212.1043 0 1509372 -212.1043 -212.1043 5.2463825e-10 3.7766648e-10 -1.2807933e-10 1.3243276e-09 -212.1043 0 Loop time of 45.7872 on 1 procs for 1484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.103390929 -212.104303912 -212.104303912 Force two-norm initial, final = 0.389767 4.95842e-12 Force max component initial, final = 0.323275 4.15282e-12 Final line search alpha, max atom move = 1 4.15282e-12 Iterations, force evaluations = 1484 2967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.046 | 43.046 | 43.046 | 0.0 | 94.01 Neigh | 0.48608 | 0.48608 | 0.48608 | 0.0 | 1.06 Comm | 0.53764 | 0.53764 | 0.53764 | 0.0 | 1.17 Output | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.00 Modify | 0.024579 | 0.024579 | 0.024579 | 0.0 | 0.05 Other | | 1.692 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1509372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509372 -212.15281 -212.15281 -19.391997 73.423904 -17.346712 -114.25318 -212.15281 0 1509400 -212.15388 -212.15388 -0.89685256 -1.7961836 -1.0499459 0.15557186 -212.15388 0 1509500 -212.15398 -212.15398 -0.73856551 -0.30928793 -1.1124723 -0.79393625 -212.15398 0 1509600 -212.15399 -212.15399 0.3815089 0.67867772 0.1086122 0.35723679 -212.15399 0 1509700 -212.15399 -212.15399 0.028308735 0.46523699 -0.31546651 -0.064844274 -212.15399 0 1509800 -212.15399 -212.15399 0.010846231 0.040509778 -0.051734205 0.043763121 -212.15399 0 1509900 -212.15399 -212.15399 0.022068625 0.060431487 8.0264522e-05 0.0056941235 -212.15399 0 1510000 -212.15399 -212.15399 0.0068554894 0.020574058 0.0090414434 -0.0090490336 -212.15399 0 1510100 -212.15399 -212.15399 -0.0024568279 -0.0023667588 -0.011022884 0.0060191597 -212.15399 0 1510200 -212.15399 -212.15399 0.00094526973 0.0017540679 0.0012228616 -0.00014112026 -212.15399 0 1510300 -212.15399 -212.15399 -0.00015992131 -0.00029433043 -0.00039562979 0.0002101963 -212.15399 0 1510400 -212.15399 -212.15399 5.4090238e-05 0.0001657765 0.00011409655 -0.00011760233 -212.15399 0 1510500 -212.15399 -212.15399 -4.092967e-09 1.2947166e-08 -2.412143e-08 -1.1046371e-09 -212.15399 0 1510578 -212.15399 -212.15399 -1.2249544e-09 -2.2922851e-09 -4.6510534e-10 -9.1747265e-10 -212.15399 0 Loop time of 37.492 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 = -212.152809241 -212.153987746 -212.153987746 Force two-norm initial, final = 0.436176 1.39922e-11 Force max component initial, final = 0.358175 7.18297e-12 Final line search alpha, max atom move = 1 7.18297e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.312 | 34.312 | 34.312 | 0.0 | 91.52 Neigh | 0.84982 | 0.84982 | 0.84982 | 0.0 | 2.27 Comm | 0.61916 | 0.61916 | 0.61916 | 0.0 | 1.65 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.0032907 | 0.0032907 | 0.0032907 | 0.0 | 0.01 Other | | 1.707 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1510578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510578 -212.2057 -212.2057 -21.40344 77.440622 -19.770069 -121.88087 -212.2057 0 1510600 -212.20684 -212.20684 3.2666444 -3.3185643 5.0049387 8.1135588 -212.20684 0 1510700 -212.20704 -212.20704 0.86284692 1.2346717 1.1811936 0.17267546 -212.20704 0 1510800 -212.20704 -212.20704 -0.15149438 0.23739272 0.28738182 -0.97925769 -212.20704 0 1510900 -212.20705 -212.20705 -0.34373728 -0.1654444 -0.38710828 -0.47865918 -212.20705 0 1511000 -212.20705 -212.20705 0.00021573955 -0.024931142 -0.055818548 0.081396909 -212.20705 0 1511100 -212.20705 -212.20705 0.0004515295 0.0012295804 0.0017050844 -0.0015800763 -212.20705 0 1511177 -212.20705 -212.20705 -0.0013670859 -0.001426818 -0.0020064344 -0.00066800528 -212.20705 0 Loop time of 19.4721 on 1 procs for 599 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.205701036 -212.207048447 -212.207048447 Force two-norm initial, final = 0.464257 8.48492e-06 Force max component initial, final = 0.382025 6.28885e-06 Final line search alpha, max atom move = 1 6.28885e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.67 | 16.67 | 16.67 | 0.0 | 85.61 Neigh | 1.5083 | 1.5083 | 1.5083 | 0.0 | 7.75 Comm | 0.40571 | 0.40571 | 0.40571 | 0.0 | 2.08 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.022009 | 0.022009 | 0.022009 | 0.0 | 0.11 Other | | 0.8662 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1511177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511177 -212.25877 -212.25877 -23.598198 74.668203 -20.104704 -125.35809 -212.25877 0 1511200 -212.25994 -212.25994 -30.668722 -13.794808 -29.132676 -49.078682 -212.25994 0 1511300 -212.26014 -212.26014 -3.8409445 -2.6168897 -8.5192609 -0.38668275 -212.26014 0 1511400 -212.26014 -212.26014 0.032426925 0.35612979 -0.37828134 0.11943233 -212.26014 0 1511500 -212.26014 -212.26014 -0.10974859 -0.082174776 -0.16518647 -0.081884531 -212.26014 0 1511600 -212.26014 -212.26014 -0.029053253 0.039991966 -0.021532475 -0.10561925 -212.26014 0 1511700 -212.26014 -212.26014 0.0019688676 -0.00019137328 0.0035517262 0.00254625 -212.26014 0 1511800 -212.26014 -212.26014 -0.0011463576 -0.001750602 -0.0010108007 -0.00067767011 -212.26014 0 1511900 -212.26014 -212.26014 -0.00095177894 -0.00062572283 -0.00075784812 -0.0014717659 -212.26014 0 1511998 -212.26014 -212.26014 4.9379543e-05 5.682047e-05 4.6744208e-05 4.4573952e-05 -212.26014 0 Loop time of 25.5651 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.258768462 -212.26014432 -212.26014432 Force two-norm initial, final = 0.468947 2.70784e-07 Force max component initial, final = 0.39286 1.77983e-07 Final line search alpha, max atom move = 1 1.77983e-07 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.069 | 23.069 | 23.069 | 0.0 | 90.24 Neigh | 0.85922 | 0.85922 | 0.85922 | 0.0 | 3.36 Comm | 0.42873 | 0.42873 | 0.42873 | 0.0 | 1.68 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.09 Other | | 1.185 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1511998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511998 -212.30815 -212.30815 -21.074067 71.079814 -18.986605 -115.31541 -212.30815 0 1512000 -212.30826 -212.30826 -13.546005 -19.798455 -15.581113 -5.2584472 -212.30826 0 1512100 -212.30932 -212.30932 0.19871024 0.12999479 0.1476369 0.31849902 -212.30932 0 1512200 -212.30933 -212.30933 -0.44125995 -0.21075162 -0.81108229 -0.30194593 -212.30933 0 1512300 -212.30934 -212.30934 -0.4296334 -0.76802357 -0.28194433 -0.23893229 -212.30934 0 1512400 -212.30934 -212.30934 0.1432735 0.20449995 -0.34195694 0.56727748 -212.30934 0 1512500 -212.30934 -212.30934 0.13218708 0.50193565 0.020992153 -0.12636658 -212.30934 0 1512600 -212.30934 -212.30934 0.008144116 0.03631634 0.0015401085 -0.013424101 -212.30934 0 1512700 -212.30934 -212.30934 0.0071448277 0.0077608233 0.0067356858 0.006937974 -212.30934 0 1512800 -212.30934 -212.30934 0.00096369314 -0.0017805129 0.0055968773 -0.00092528492 -212.30934 0 1512900 -212.30934 -212.30934 0.0019112768 -0.0035080771 0.0096223725 -0.00038046497 -212.30934 0 1513000 -212.30934 -212.30934 -0.0016273634 -0.0016452888 -0.0013787032 -0.0018580982 -212.30934 0 1513100 -212.30934 -212.30934 -5.6717159e-06 1.3988736e-05 -3.3806059e-05 2.802175e-06 -212.30934 0 1513200 -212.30934 -212.30934 8.1471627e-09 7.6052503e-08 5.2676311e-08 -1.0428733e-07 -212.30934 0 1513273 -212.30934 -212.30934 -1.0053828e-08 1.1293681e-08 -1.7375304e-08 -2.4079862e-08 -212.30934 0 Loop time of 39.4083 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.308149724 -212.309340822 -212.309340822 Force two-norm initial, final = 0.43538 1.01456e-10 Force max component initial, final = 0.361325 7.54644e-11 Final line search alpha, max atom move = 1 7.54644e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.839 | 36.839 | 36.839 | 0.0 | 93.48 Neigh | 0.51258 | 0.51258 | 0.51258 | 0.0 | 1.30 Comm | 0.53268 | 0.53268 | 0.53268 | 0.0 | 1.35 Output | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.00 Modify | 0.023627 | 0.023627 | 0.023627 | 0.0 | 0.06 Other | | 1.5 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1513273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513273 -212.34953 -212.34953 -17.181435 61.401198 -14.294904 -98.650598 -212.34953 0 1513300 -212.35027 -212.35027 1.8418824 3.1557753 1.0764389 1.2934329 -212.35027 0 1513400 -212.35036 -212.35036 -0.22228367 -0.64541042 -0.60562398 0.5841834 -212.35036 0 1513500 -212.35038 -212.35038 0.6159672 0.10595081 0.72181908 1.0201317 -212.35038 0 1513600 -212.35038 -212.35038 -0.078874353 -0.27325918 -0.064653093 0.10128921 -212.35038 0 1513700 -212.35038 -212.35038 0.004431763 -0.00011943888 0.022411614 -0.0089968858 -212.35038 0 1513800 -212.35038 -212.35038 4.3979926e-06 0.0012164891 -0.002124885 0.00092158989 -212.35038 0 1513900 -212.35038 -212.35038 -0.00015274683 -0.00017241693 0.0013185825 -0.0016044061 -212.35038 0 1513963 -212.35038 -212.35038 0.0027845669 0.001244492 0.0045115771 0.0025976315 -212.35038 0 Loop time of 22.0192 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.349525569 -212.35037714 -212.35037714 Force two-norm initial, final = 0.372339 1.79041e-05 Force max component initial, final = 0.309063 1.41343e-05 Final line search alpha, max atom move = 1 1.41343e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.79 | 19.79 | 19.79 | 0.0 | 89.88 Neigh | 0.802 | 0.802 | 0.802 | 0.0 | 3.64 Comm | 0.50375 | 0.50375 | 0.50375 | 0.0 | 2.29 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.01 Other | | 0.9214 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1513963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513963 -212.3788 -212.3788 -13.214858 44.379748 -11.198909 -72.825414 -212.3788 0 1514000 -212.3792 -212.3792 0.74919613 2.0385918 0.54895682 -0.3399602 -212.3792 0 1514100 -212.37925 -212.37925 -0.59636109 0.45738443 -1.3077698 -0.93869792 -212.37925 0 1514200 -212.37926 -212.37926 0.18021253 0.33405482 -0.48094463 0.6875274 -212.37926 0 1514300 -212.37926 -212.37926 -0.29048966 -0.40969082 0.08912974 -0.5509079 -212.37926 0 1514400 -212.37926 -212.37926 -0.010529261 -0.012505228 0.025102324 -0.044184878 -212.37926 0 1514500 -212.37926 -212.37926 0.0036476992 0.0047207651 0.0097123937 -0.0034900614 -212.37926 0 1514600 -212.37926 -212.37926 0.0051181304 0.0066104297 0.0028232478 0.0059207136 -212.37926 0 1514700 -212.37926 -212.37926 -5.47379e-08 -2.2154656e-05 -1.0689713e-05 3.2680156e-05 -212.37926 0 1514791 -212.37926 -212.37926 -5.2084802e-06 -6.4555377e-06 -4.7834045e-06 -4.3864985e-06 -212.37926 0 Loop time of 25.6333 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.378803553 -212.379257834 -212.379257834 Force two-norm initial, final = 0.273324 3.05572e-08 Force max component initial, final = 0.228129 2.02161e-08 Final line search alpha, max atom move = 1 2.02161e-08 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.559 | 23.559 | 23.559 | 0.0 | 91.91 Neigh | 0.42071 | 0.42071 | 0.42071 | 0.0 | 1.64 Comm | 0.40349 | 0.40349 | 0.40349 | 0.0 | 1.57 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.01 Other | | 1.248 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1514791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514791 -212.39279 -212.39279 -4.9243314 24.451194 -7.5008437 -31.723345 -212.39279 0 1514800 -212.39286 -212.39286 5.6888163 1.360143 -8.3071868 24.013493 -212.39286 0 1514900 -212.39289 -212.39289 -0.22397122 -0.19346713 -0.20705632 -0.27139019 -212.39289 0 1515000 -212.39289 -212.39289 -0.075995377 -0.15599091 -0.031357293 -0.040637932 -212.39289 0 1515100 -212.39289 -212.39289 0.0476562 -0.031279959 0.059647191 0.11460137 -212.39289 0 1515200 -212.39289 -212.39289 0.00059764777 -0.021898098 0.033393223 -0.0097021815 -212.39289 0 1515300 -212.39289 -212.39289 0.0029861485 0.0038434137 0.003221491 0.0018935409 -212.39289 0 1515400 -212.39289 -212.39289 0.00035202422 0.00041900881 0.00037052957 0.00026653426 -212.39289 0 1515500 -212.39289 -212.39289 1.2348936e-07 -8.7979502e-07 1.0921461e-06 1.58117e-07 -212.39289 0 1515600 -212.39289 -212.39289 1.5767658e-08 1.8159066e-08 1.9832615e-08 9.3112944e-09 -212.39289 0 1515700 -212.39289 -212.39289 -6.795022e-10 -5.8580318e-09 3.263389e-09 5.5613625e-10 -212.39289 0 1515788 -212.39289 -212.39289 -1.7306429e-09 -2.0166741e-09 -1.4898038e-09 -1.6854507e-09 -212.39289 0 Loop time of 30.5616 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 = -212.392788798 -212.392894845 -212.392894845 Force two-norm initial, final = 0.129631 9.94785e-12 Force max component initial, final = 0.0993655 6.3158e-12 Final line search alpha, max atom move = 1 6.3158e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.511 | 28.511 | 28.511 | 0.0 | 93.29 Neigh | 0.21356 | 0.21356 | 0.21356 | 0.0 | 0.70 Comm | 0.42109 | 0.42109 | 0.42109 | 0.0 | 1.38 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.01 Other | | 1.413 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1515788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515788 -212.38956 -212.38956 1.480061 -0.78485536 -2.1955075 7.4205459 -212.38956 0 1515800 -212.38957 -212.38957 -0.56441922 -0.54544713 0.74994335 -1.8977539 -212.38957 0 1515900 -212.38958 -212.38958 -0.0033519541 0.077048065 0.004270709 -0.091374637 -212.38958 0 1516000 -212.38958 -212.38958 0.0019055916 -0.013405647 -0.002997894 0.022120316 -212.38958 0 1516100 -212.38958 -212.38958 0.001161125 0.0012947146 0.0015752009 0.00061345969 -212.38958 0 1516200 -212.38958 -212.38958 2.7078009e-05 1.3758583e-05 4.00905e-05 2.7384944e-05 -212.38958 0 1516206 -212.38958 -212.38958 -5.3790362e-06 -5.5252381e-06 -5.6581176e-06 -4.953753e-06 -212.38958 0 Loop time of 12.855 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.389556765 -212.389578935 -212.389578935 Force two-norm initial, final = 0.0261468 7.60092e-08 Force max component initial, final = 0.0232423 1.83092e-08 Final line search alpha, max atom move = 0.5 9.1546e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.149 | 12.149 | 12.149 | 0.0 | 94.51 Neigh | 0.05699 | 0.05699 | 0.05699 | 0.0 | 0.44 Comm | 0.19208 | 0.19208 | 0.19208 | 0.0 | 1.49 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.456 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 : 1516206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516206 -212.36939 -212.36939 7.4323916 -24.92597 1.0972997 46.125845 -212.36939 0 1516300 -212.3696 -212.3696 -0.23983777 -0.19761268 -0.16692077 -0.35497985 -212.3696 0 1516400 -212.3696 -212.3696 0.28928855 0.58247703 -0.11175337 0.39714199 -212.3696 0 1516500 -212.3696 -212.3696 0.25189159 -0.10116651 0.24926862 0.60757267 -212.3696 0 1516600 -212.36961 -212.36961 -0.076261644 -0.32775342 -0.060231067 0.15919956 -212.36961 0 1516700 -212.36961 -212.36961 -0.04091609 0.068153895 0.061446956 -0.25234912 -212.36961 0 1516800 -212.36961 -212.36961 0.10090419 0.100968 0.036649624 0.16509495 -212.36961 0 1516900 -212.36961 -212.36961 -0.049944079 -0.051976771 -0.069984886 -0.027870579 -212.36961 0 1517000 -212.36961 -212.36961 0.0002730386 -0.00029506264 0.0041673728 -0.0030531943 -212.36961 0 1517100 -212.36961 -212.36961 3.8611354e-05 9.1612918e-05 4.5713163e-06 1.9649827e-05 -212.36961 0 1517200 -212.36961 -212.36961 4.0339162e-07 1.235623e-07 5.1314133e-07 5.7347123e-07 -212.36961 0 1517300 -212.36961 -212.36961 -2.1566207e-07 -2.1371316e-07 -2.2494669e-07 -2.0832637e-07 -212.36961 0 1517400 -212.36961 -212.36961 -3.7780093e-09 2.3679602e-09 -1.0021006e-08 -3.6809819e-09 -212.36961 0 1517422 -212.36961 -212.36961 -9.0159878e-10 4.5602033e-10 4.1072686e-10 -3.5715435e-09 -212.36961 0 Loop time of 37.5134 on 1 procs for 1216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.369392838 -212.369606702 -212.369606702 Force two-norm initial, final = 0.167426 1.16549e-11 Force max component initial, final = 0.144474 1.11857e-11 Final line search alpha, max atom move = 1 1.11857e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.641 | 34.641 | 34.641 | 0.0 | 92.34 Neigh | 0.47275 | 0.47275 | 0.47275 | 0.0 | 1.26 Comm | 0.83523 | 0.83523 | 0.83523 | 0.0 | 2.23 Output | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.00 Modify | 0.0030918 | 0.0030918 | 0.0030918 | 0.0 | 0.01 Other | | 1.561 | | | 4.16 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: 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 = 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 : 1517422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517422 -212.33444 -212.33444 15.735534 -45.313978 5.4692872 87.051293 -212.33444 0 1517500 -212.33505 -212.33505 -0.37031503 0.64063943 -0.70511865 -1.0464659 -212.33505 0 1517600 -212.33506 -212.33506 -0.16096903 -0.29544928 -0.21196975 0.024511931 -212.33506 0 1517700 -212.33506 -212.33506 -0.055872172 -0.044151136 -0.085132108 -0.038333271 -212.33506 0 1517800 -212.33506 -212.33506 0.0045648077 -0.0057378339 0.038376875 -0.018944617 -212.33506 0 1517819 -212.33506 -212.33506 -0.013378947 -0.0074941013 -0.021220897 -0.011421844 -212.33506 0 Loop time of 12.5783 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.334436151 -212.335062556 -212.335062556 Force two-norm initial, final = 0.312942 9.04759e-05 Force max component initial, final = 0.272676 6.64738e-05 Final line search alpha, max atom move = 1 6.64738e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 90.97 Neigh | 0.26733 | 0.26733 | 0.26733 | 0.0 | 2.13 Comm | 0.30459 | 0.30459 | 0.30459 | 0.0 | 2.42 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.01 Other | | 0.5628 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1517819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517819 -212.28819 -212.28819 23.138122 -59.337193 12.442443 116.30912 -212.28819 0 1517900 -212.28926 -212.28926 2.3494939 2.9232558 2.0828738 2.042352 -212.28926 0 1518000 -212.28929 -212.28929 0.17400288 -0.10151085 0.25903754 0.36448194 -212.28929 0 1518100 -212.28929 -212.28929 -0.22644633 -0.050831361 -0.14500287 -0.48350476 -212.28929 0 1518200 -212.28929 -212.28929 -0.21245619 -0.44199648 -0.12527528 -0.070096812 -212.28929 0 1518300 -212.28929 -212.28929 -0.018410619 -0.023307528 -0.016792262 -0.015132068 -212.28929 0 1518400 -212.28929 -212.28929 -0.0010055363 -0.002367318 -0.0003103648 -0.00033892605 -212.28929 0 1518500 -212.28929 -212.28929 -1.5344699e-05 -5.1014124e-05 -2.2089559e-05 2.7069585e-05 -212.28929 0 1518600 -212.28929 -212.28929 -6.7437093e-09 -5.5332738e-08 3.9906929e-08 -4.8053189e-09 -212.28929 0 1518700 -212.28929 -212.28929 2.1981885e-09 -2.5062948e-09 1.4136901e-08 -5.0360411e-09 -212.28929 0 1518765 -212.28929 -212.28929 1.7423555e-09 5.2440575e-09 1.2186664e-09 -1.2356575e-09 -212.28929 0 Loop time of 29.8544 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.288194447 -212.289289238 -212.289289238 Force two-norm initial, final = 0.417629 1.78704e-11 Force max component initial, final = 0.364359 1.64349e-11 Final line search alpha, max atom move = 1 1.64349e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.319 | 27.319 | 27.319 | 0.0 | 91.51 Neigh | 0.92869 | 0.92869 | 0.92869 | 0.0 | 3.11 Comm | 0.4313 | 0.4313 | 0.4313 | 0.0 | 1.44 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.018887 | 0.018887 | 0.018887 | 0.0 | 0.06 Other | | 1.156 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1518765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518765 -212.23496 -212.23496 22.591569 -73.000163 13.51206 127.26281 -212.23496 0 1518800 -212.23626 -212.23626 0.38329945 1.8759178 -0.68016235 -0.045857101 -212.23626 0 1518900 -212.23636 -212.23636 -0.66035235 -1.1146595 -1.0938284 0.2274308 -212.23636 0 1519000 -212.23637 -212.23637 -0.42370859 -1.0039937 -0.18466666 -0.082465419 -212.23637 0 1519100 -212.23637 -212.23637 -0.043895736 -0.008446987 0.096420775 -0.219661 -212.23637 0 1519200 -212.23637 -212.23637 -0.0015353833 0.0070586211 0.0029990013 -0.014663772 -212.23637 0 1519300 -212.23637 -212.23637 0.00066291487 0.00021674567 0.0021341909 -0.00036219198 -212.23637 0 1519400 -212.23637 -212.23637 0.00089028084 0.00072243772 0.00068385719 0.0012645476 -212.23637 0 1519500 -212.23637 -212.23637 3.9781558e-07 -1.5953977e-06 2.1291609e-06 6.5968354e-07 -212.23637 0 1519600 -212.23637 -212.23637 1.2676831e-07 1.2599939e-07 1.0866206e-07 1.4564349e-07 -212.23637 0 1519700 -212.23637 -212.23637 -3.0213687e-09 -3.7391439e-09 -2.2521175e-09 -3.0728448e-09 -212.23637 0 1519800 -212.23637 -212.23637 -6.4837536e-09 -3.4876261e-09 -2.0987944e-09 -1.386484e-08 -212.23637 0 1519842 -212.23637 -212.23637 -3.7242596e-10 -1.2316961e-10 -2.5406055e-10 -7.4004772e-10 -212.23637 0 Loop time of 33.4377 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.234964609 -212.236368374 -212.236368374 Force two-norm initial, final = 0.469588 5.17939e-12 Force max component initial, final = 0.398734 2.31825e-12 Final line search alpha, max atom move = 1 2.31825e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.961 | 30.961 | 30.961 | 0.0 | 92.59 Neigh | 0.50683 | 0.50683 | 0.50683 | 0.0 | 1.52 Comm | 0.42391 | 0.42391 | 0.42391 | 0.0 | 1.27 Output | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.00 Modify | 0.00296 | 0.00296 | 0.00296 | 0.0 | 0.01 Other | | 1.542 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1519842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519842 -212.17896 -212.17896 21.74592 -82.696071 16.528223 131.40561 -212.17896 0 1519900 -212.1804 -212.1804 5.6523058 4.1516198 4.5410738 8.2642237 -212.1804 0 1520000 -212.18048 -212.18048 -2.5639932 -3.5105071 -3.3365454 -0.84492719 -212.18048 0 1520100 -212.18048 -212.18048 0.14929026 0.092641056 0.28175837 0.07347134 -212.18048 0 1520200 -212.18048 -212.18048 -0.091731748 -0.1508368 -0.055661114 -0.068697325 -212.18048 0 1520300 -212.18048 -212.18048 0.0040042131 0.0051511529 -0.011857563 0.018719049 -212.18048 0 1520400 -212.18048 -212.18048 0.0033011225 0.0011148203 0.0027824516 0.0060060956 -212.18048 0 1520465 -212.18048 -212.18048 0.0012825614 -0.0044237265 0.00069319503 0.0075782158 -212.18048 0 Loop time of 19.9598 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.178960981 -212.180483345 -212.180483345 Force two-norm initial, final = 0.497691 2.94764e-05 Force max component initial, final = 0.411778 2.37429e-05 Final line search alpha, max atom move = 1 2.37429e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 89.71 Neigh | 0.78706 | 0.78706 | 0.78706 | 0.0 | 3.94 Comm | 0.44164 | 0.44164 | 0.44164 | 0.0 | 2.21 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.01 Other | | 0.8228 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1520465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520465 -212.12405 -212.12405 23.817577 -79.858802 17.430066 133.88146 -212.12405 0 1520500 -212.12544 -212.12544 1.4541844 5.0734282 -4.2186955 3.5078204 -212.12544 0 1520600 -212.12553 -212.12553 -0.039395534 -0.035783807 -0.34293179 0.26052899 -212.12553 0 1520700 -212.12554 -212.12554 0.270178 -0.11812985 0.058683925 0.86997992 -212.12554 0 1520800 -212.12554 -212.12554 0.020523114 -0.019085098 0.059819064 0.020835375 -212.12554 0 1520900 -212.12554 -212.12554 -0.025336512 0.11472256 0.014765264 -0.20549736 -212.12554 0 1521000 -212.12554 -212.12554 0.0040159533 -0.0040862578 0.016073434 6.0683699e-05 -212.12554 0 1521100 -212.12554 -212.12554 0.0033550208 -7.1493167e-05 0.0066943428 0.0034422129 -212.12554 0 1521200 -212.12554 -212.12554 0.011089147 0.00064430743 0.021581735 0.011041399 -212.12554 0 1521300 -212.12554 -212.12554 -0.0040868274 -0.00056544894 -0.0086977983 -0.0029972349 -212.12554 0 1521400 -212.12554 -212.12554 0.00051592242 0.00021965715 0.0010090949 0.0003190152 -212.12554 0 1521500 -212.12554 -212.12554 -0.00025480591 -0.00016085238 -0.00044125956 -0.0001623058 -212.12554 0 1521600 -212.12554 -212.12554 -3.322255e-07 -3.0672197e-07 -3.0235711e-07 -3.8759742e-07 -212.12554 0 1521616 -212.12554 -212.12554 -7.9474144e-10 8.9033374e-10 -3.6437058e-09 3.6914771e-10 -212.12554 0 Loop time of 35.6093 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.124053954 -212.125536714 -212.125536714 Force two-norm initial, final = 0.499813 8.17138e-11 Force max component initial, final = 0.419605 1.90247e-11 Final line search alpha, max atom move = 0.5 9.51237e-12 Iterations, force evaluations = 1151 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.249 | 33.249 | 33.249 | 0.0 | 93.37 Neigh | 0.34124 | 0.34124 | 0.34124 | 0.0 | 0.96 Comm | 0.55224 | 0.55224 | 0.55224 | 0.0 | 1.55 Output | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.00 Modify | 0.023548 | 0.023548 | 0.023548 | 0.0 | 0.07 Other | | 1.443 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1521616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521616 -212.07348 -212.07348 19.362757 -78.701435 14.394057 122.39565 -212.07348 0 1521700 -212.07468 -212.07468 -1.4351407 -0.15541634 -3.9206207 -0.22938504 -212.07468 0 1521800 -212.07472 -212.07472 -0.44664634 -0.36139172 -1.9716714 0.99312406 -212.07472 0 1521900 -212.07472 -212.07472 -0.014142825 0.035122536 -0.06856367 -0.0089873413 -212.07472 0 1522000 -212.07472 -212.07472 0.07205038 0.076939427 0.16664116 -0.027429443 -212.07472 0 1522100 -212.07472 -212.07472 0.021225493 0.0087933782 0.014033757 0.040849343 -212.07472 0 1522200 -212.07472 -212.07472 -0.0030311347 -0.0038980596 -0.0037219102 -0.0014734343 -212.07472 0 1522300 -212.07472 -212.07472 -0.0011815363 -0.0019545152 -0.0021817685 0.00059167473 -212.07472 0 1522400 -212.07472 -212.07472 -3.9274882e-05 9.1227089e-06 -9.3054885e-05 -3.3892471e-05 -212.07472 0 1522500 -212.07472 -212.07472 -5.9704517e-09 -1.1915883e-08 -9.0591077e-09 3.0636352e-09 -212.07472 0 1522600 -212.07472 -212.07472 2.9979777e-09 4.0844187e-09 -1.7655672e-09 6.6750817e-09 -212.07472 0 1522683 -212.07472 -212.07472 1.6264457e-09 4.1309277e-09 -3.912571e-10 1.1396665e-09 -212.07472 0 Loop time of 33.9137 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.073482498 -212.07472284 -212.07472284 Force two-norm initial, final = 0.465841 1.35807e-11 Force max component initial, final = 0.383673 1.29548e-11 Final line search alpha, max atom move = 1 1.29548e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.549 | 30.549 | 30.549 | 0.0 | 90.08 Neigh | 1.4187 | 1.4187 | 1.4187 | 0.0 | 4.18 Comm | 0.49307 | 0.49307 | 0.49307 | 0.0 | 1.45 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.0027747 | 0.0027747 | 0.0027747 | 0.0 | 0.01 Other | | 1.45 | | | 4.27 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: 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 = 155 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 : 1522683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522683 -212.02985 -212.02985 19.788652 -64.199404 13.739802 109.82556 -212.02985 0 1522700 -212.03064 -212.03064 12.396754 12.348783 34.431361 -9.5898813 -212.03064 0 1522800 -212.03081 -212.03081 0.58022803 0.591012 2.3431236 -1.1934515 -212.03081 0 1522900 -212.03081 -212.03081 0.13121201 -0.1549659 0.26852774 0.2800742 -212.03081 0 1523000 -212.03081 -212.03081 -0.0063743445 -0.02108034 -0.023607296 0.025564603 -212.03081 0 1523100 -212.03081 -212.03081 0.0050194097 -0.0041319569 -0.01649185 0.035682036 -212.03081 0 1523200 -212.03081 -212.03081 0.010520191 0.011964073 0.015837807 0.0037586929 -212.03081 0 1523300 -212.03081 -212.03081 0.0045255834 -0.012350152 0.0021952821 0.02373162 -212.03081 0 1523400 -212.03081 -212.03081 0.007116373 0.041313621 0.041681182 -0.061645684 -212.03081 0 1523500 -212.03081 -212.03081 0.00019665912 0.002193231 -0.0037388889 0.0021356353 -212.03081 0 1523600 -212.03081 -212.03081 0.00010347575 1.1701443e-06 0.00016094088 0.00014831623 -212.03081 0 1523700 -212.03081 -212.03081 2.1110533e-07 4.0521178e-07 2.2540673e-07 2.697487e-09 -212.03081 0 1523800 -212.03081 -212.03081 2.5723964e-08 2.2345867e-08 6.1073362e-09 4.8718687e-08 -212.03081 0 1523900 -212.03081 -212.03081 -3.7176766e-09 -6.3817473e-09 -2.8337085e-09 -1.9375739e-09 -212.03081 0 1523946 -212.03081 -212.03081 -1.3041853e-09 -2.7116876e-09 5.9831781e-10 -1.799186e-09 -212.03081 0 Loop time of 38.7844 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.029849328 -212.030813225 -212.030813225 Force two-norm initial, final = 0.407627 1.13866e-11 Force max component initial, final = 0.344321 8.50481e-12 Final line search alpha, max atom move = 1 8.50481e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.445 | 36.445 | 36.445 | 0.0 | 93.97 Neigh | 0.18556 | 0.18556 | 0.18556 | 0.0 | 0.48 Comm | 0.65336 | 0.65336 | 0.65336 | 0.0 | 1.68 Output | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.00 Modify | 0.0033793 | 0.0033793 | 0.0033793 | 0.0 | 0.01 Other | | 1.497 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 1523946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523946 -211.99517 -211.99517 14.958682 -51.303764 10.605742 85.57407 -211.99517 0 1524000 -211.99575 -211.99575 -1.5753944 -1.5786102 -1.4746117 -1.6729612 -211.99575 0 1524100 -211.99577 -211.99577 -0.68903531 -1.0108592 -0.20451585 -0.85173092 -211.99577 0 1524200 -211.99577 -211.99577 0.19721382 0.21679707 0.60495117 -0.23010679 -211.99577 0 1524300 -211.99578 -211.99578 0.27828176 0.27096229 0.3186937 0.24518928 -211.99578 0 1524400 -211.99578 -211.99578 0.1202267 0.11242016 0.089983647 0.15827631 -211.99578 0 1524500 -211.99578 -211.99578 -0.10231352 -0.14545978 -0.003410806 -0.15806997 -211.99578 0 1524600 -211.99578 -211.99578 0.0040016085 -0.002533273 -0.0059124809 0.020450579 -211.99578 0 1524700 -211.99578 -211.99578 -0.0029806286 -0.0081514803 0.0017540759 -0.0025444815 -211.99578 0 1524800 -211.99578 -211.99578 -9.0891657e-06 1.9071861e-05 -2.8306986e-05 -1.8032372e-05 -211.99578 0 1524841 -211.99578 -211.99578 2.1693049e-08 7.7696209e-08 -1.5025926e-08 2.4088636e-09 -211.99578 0 Loop time of 27.8642 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 = -211.995171725 -211.99577562 -211.99577562 Force two-norm initial, final = 0.319848 2.85426e-09 Force max component initial, final = 0.268332 7.85587e-10 Final line search alpha, max atom move = 1 7.85587e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 91.86 Neigh | 0.61965 | 0.61965 | 0.61965 | 0.0 | 2.22 Comm | 0.44404 | 0.44404 | 0.44404 | 0.0 | 1.59 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.02295 | 0.02295 | 0.02295 | 0.0 | 0.08 Other | | 1.18 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524841 -211.97062 -211.97062 10.348807 -35.828136 7.8298367 59.044721 -211.97062 0 1524900 -211.97091 -211.97091 0.049583553 0.010767747 -0.0016899947 0.13967291 -211.97091 0 1525000 -211.97092 -211.97092 0.045808526 -0.097062106 0.082920129 0.15156756 -211.97092 0 1525100 -211.97092 -211.97092 -0.00010238747 0.013796974 0.015038227 -0.029142364 -211.97092 0 1525200 -211.97092 -211.97092 -0.15693426 -0.11825313 -0.17358677 -0.17896287 -211.97092 0 1525300 -211.97092 -211.97092 0.010679792 0.019887116 0.0182651 -0.0061128408 -211.97092 0 1525400 -211.97092 -211.97092 -5.0550861e-05 -6.7143422e-06 -0.0001258624 -1.9075837e-05 -211.97092 0 1525500 -211.97092 -211.97092 -1.5808415e-05 -6.257973e-06 -1.8334134e-05 -2.2833139e-05 -211.97092 0 1525600 -211.97092 -211.97092 6.5807197e-07 1.3987462e-07 1.8718589e-07 1.6471554e-06 -211.97092 0 1525609 -211.97092 -211.97092 -4.2725684e-07 -2.3063971e-06 1.2060765e-06 -1.8144991e-07 -211.97092 0 Loop time of 23.6711 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.970624001 -211.970919836 -211.970919836 Force two-norm initial, final = 0.221776 9.49735e-09 Force max component initial, final = 0.185168 7.23442e-09 Final line search alpha, max atom move = 1 7.23442e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.758 | 21.758 | 21.758 | 0.0 | 91.92 Neigh | 0.36132 | 0.36132 | 0.36132 | 0.0 | 1.53 Comm | 0.40995 | 0.40995 | 0.40995 | 0.0 | 1.73 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.018397 | 0.018397 | 0.018397 | 0.0 | 0.08 Other | | 1.123 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 1525609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525609 -211.95706 -211.95706 6.8836966 -19.376201 5.0230813 35.004209 -211.95706 0 1525700 -211.95716 -211.95716 0.076937321 0.20413614 -0.068456818 0.095132644 -211.95716 0 1525800 -211.95716 -211.95716 0.0058995267 0.015952859 -0.017945616 0.019691337 -211.95716 0 1525900 -211.95716 -211.95716 -0.046376262 -0.11663474 -0.034396026 0.01190198 -211.95716 0 1526000 -211.95716 -211.95716 0.016171713 0.0062197561 0.022551028 0.019744356 -211.95716 0 1526100 -211.95716 -211.95716 -0.00071534749 -0.00076048804 -0.00030735018 -0.0010782043 -211.95716 0 1526200 -211.95716 -211.95716 -6.2361458e-06 1.2969177e-06 -7.2125951e-06 -1.279276e-05 -211.95716 0 1526300 -211.95716 -211.95716 -2.6431102e-06 2.2790157e-05 -3.5322491e-05 4.6030035e-06 -211.95716 0 1526400 -211.95716 -211.95716 7.6008466e-09 9.873754e-09 1.1851753e-08 1.0770332e-09 -211.95716 0 1526500 -211.95716 -211.95716 2.5401228e-09 1.4780538e-08 2.423687e-10 -7.4025379e-09 -211.95716 0 1526592 -211.95716 -211.95716 -4.8356132e-10 1.4570165e-10 -9.7532966e-10 -6.2105593e-10 -211.95716 0 Loop time of 29.9879 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.957063982 -211.95716151 -211.95716151 Force two-norm initial, final = 0.128593 3.94749e-12 Force max component initial, final = 0.109785 3.05902e-12 Final line search alpha, max atom move = 1 3.05902e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.407 | 28.407 | 28.407 | 0.0 | 94.73 Neigh | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.35 Comm | 0.37565 | 0.37565 | 0.37565 | 0.0 | 1.25 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0028095 | 0.0028095 | 0.0028095 | 0.0 | 0.01 Other | | 1.098 | | | 3.66 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: 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 = 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 : 1526592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526592 -211.95495 -211.95495 1.2938666 -4.5490422 1.3465455 7.0840965 -211.95495 0 1526600 -211.95496 -211.95496 -4.896852 -5.6414029 -5.4566746 -3.5924785 -211.95496 0 1526700 -211.95496 -211.95496 0.21621083 0.44018418 0.10668987 0.10175844 -211.95496 0 1526800 -211.95496 -211.95496 0.17867716 0.059471674 0.40966522 0.066894588 -211.95496 0 1526900 -211.95496 -211.95496 0.039864229 0.032016404 0.047344521 0.040231761 -211.95496 0 1527000 -211.95496 -211.95496 -0.0073374426 -0.0044910999 -0.0050894589 -0.012431769 -211.95496 0 1527100 -211.95496 -211.95496 -0.0011509464 -0.001673295 -0.0010677189 -0.00071182525 -211.95496 0 1527200 -211.95496 -211.95496 -0.00012108742 -0.00019482541 -5.0158497e-05 -0.00011827836 -211.95496 0 1527251 -211.95496 -211.95496 -2.2778632e-06 6.9374261e-06 -7.5533185e-06 -6.2176974e-06 -211.95496 0 Loop time of 20.0622 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 = -211.954952272 -211.954961757 -211.954961757 Force two-norm initial, final = 0.0275789 4.23032e-08 Force max component initial, final = 0.0222192 2.3691e-08 Final line search alpha, max atom move = 1 2.3691e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 94.40 Neigh | 0.0085578 | 0.0085578 | 0.0085578 | 0.0 | 0.04 Comm | 0.3447 | 0.3447 | 0.3447 | 0.0 | 1.72 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.11 Other | | 0.7475 | | | 3.73 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: 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 : 1527251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527251 -211.96439 -211.96439 -4.7213172 10.503913 -1.344916 -23.322948 -211.96439 0 1527300 -211.96443 -211.96443 0.087260757 0.077559503 0.19121125 -0.0069884863 -211.96443 0 1527400 -211.96444 -211.96444 0.17879028 0.20507647 0.13678234 0.19451203 -211.96444 0 1527500 -211.96444 -211.96444 0.17157462 0.18474346 0.18872422 0.14125619 -211.96444 0 1527600 -211.96444 -211.96444 0.11802677 0.10075392 0.062980989 0.19034539 -211.96444 0 1527700 -211.96444 -211.96444 -0.026827905 -0.043695175 -0.064243448 0.027454909 -211.96444 0 1527800 -211.96444 -211.96444 0.0045054178 -0.0054008506 0.030300088 -0.011382984 -211.96444 0 1527900 -211.96444 -211.96444 -9.117559e-05 -0.00078950624 -0.002129472 0.0026454514 -211.96444 0 1528000 -211.96444 -211.96444 -2.3105114e-06 -0.0001075307 0.00010224929 -1.6501271e-06 -211.96444 0 1528053 -211.96444 -211.96444 1.5207137e-08 1.8886677e-08 2.9495601e-08 -2.7608657e-09 -211.96444 0 Loop time of 24.4964 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 = -211.964391194 -211.964436649 -211.964436649 Force two-norm initial, final = 0.0818825 7.19235e-10 Force max component initial, final = 0.0731529 1.69986e-10 Final line search alpha, max atom move = 1 1.69986e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.191 | 23.191 | 23.191 | 0.0 | 94.67 Neigh | 0.053801 | 0.053801 | 0.053801 | 0.0 | 0.22 Comm | 0.25475 | 0.25475 | 0.25475 | 0.0 | 1.04 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 0.01 Other | | 0.9942 | | | 4.06 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: 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 = 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 : 1528053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528053 -211.98499 -211.98499 -6.9455607 30.389884 -4.6918918 -46.534674 -211.98499 0 1528100 -211.98518 -211.98518 0.27563867 0.2674551 0.39335925 0.16610165 -211.98518 0 1528200 -211.98519 -211.98519 0.099996586 0.043126047 0.069871785 0.18699193 -211.98519 0 1528300 -211.98519 -211.98519 0.0088880918 0.0069560576 -0.010281575 0.029989793 -211.98519 0 1528400 -211.98519 -211.98519 0.0026927562 0.0031575621 0.00062611989 0.0042945866 -211.98519 0 1528500 -211.98519 -211.98519 -8.2358099e-06 -1.3520784e-05 -9.4374218e-05 8.3187572e-05 -211.98519 0 1528600 -211.98519 -211.98519 -4.2658735e-07 1.5838769e-07 3.775059e-07 -1.8156556e-06 -211.98519 0 1528700 -211.98519 -211.98519 -2.0858418e-09 6.6241452e-09 -4.9082605e-10 -1.2390844e-08 -211.98519 0 1528800 -211.98519 -211.98519 -1.3454106e-09 -6.5609903e-10 -1.8323138e-09 -1.547819e-09 -211.98519 0 1528900 -211.98519 -211.98519 -3.2115258e-10 -1.7410702e-09 -9.0134126e-10 1.6789537e-09 -211.98519 0 1528908 -211.98519 -211.98519 1.2609093e-09 4.9089476e-10 4.7185202e-10 2.8199811e-09 -211.98519 0 Loop time of 26.3452 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 = -211.984988308 -211.985185774 -211.985185774 Force two-norm initial, final = 0.178029 9.84916e-12 Force max component initial, final = 0.145952 8.84511e-12 Final line search alpha, max atom move = 1 8.84511e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.532 | 24.532 | 24.532 | 0.0 | 93.12 Neigh | 0.33753 | 0.33753 | 0.33753 | 0.0 | 1.28 Comm | 0.39142 | 0.39142 | 0.39142 | 0.0 | 1.49 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0022848 | 0.0022848 | 0.0022848 | 0.0 | 0.01 Other | | 1.082 | | | 4.11 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: 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 = 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 : 1528908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528908 -212.01603 -212.01603 -15.004225 41.481323 -9.8021749 -76.691824 -212.01603 0 1529000 -212.0165 -212.0165 0.98202149 0.65600445 2.2867617 0.0032983728 -212.0165 0 1529100 -212.0165 -212.0165 0.18275061 0.023760442 0.50296277 0.02152863 -212.0165 0 1529200 -212.0165 -212.0165 0.014769969 0.0540998 0.039095822 -0.048885716 -212.0165 0 1529300 -212.0165 -212.0165 -0.0470734 0.007611989 -0.073867669 -0.074964521 -212.0165 0 1529400 -212.0165 -212.0165 -0.015648955 -0.012885279 -0.011593265 -0.02246832 -212.0165 0 1529500 -212.0165 -212.0165 0.00038423721 0.00029796018 -0.00019263105 0.0010473825 -212.0165 0 1529600 -212.0165 -212.0165 -8.0091393e-06 1.4778326e-05 -1.1339813e-05 -2.7465931e-05 -212.0165 0 1529614 -212.0165 -212.0165 -4.9075271e-08 -3.8838253e-08 -5.8187396e-07 4.734864e-07 -212.0165 0 Loop time of 21.7776 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 = -212.016029679 -212.016498298 -212.016498298 Force two-norm initial, final = 0.27964 5.0779e-08 Force max component initial, final = 0.240522 1.20152e-08 Final line search alpha, max atom move = 0.5 6.00758e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.488 | 20.488 | 20.488 | 0.0 | 94.08 Neigh | 0.22756 | 0.22756 | 0.22756 | 0.0 | 1.04 Comm | 0.21275 | 0.21275 | 0.21275 | 0.0 | 0.98 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.10 Other | | 0.827 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1529614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529614 -212.05637 -212.05637 -17.389215 58.121653 -11.853274 -98.436025 -212.05637 0 1529700 -212.05714 -212.05714 1.9433058 -0.27765408 3.6742231 2.4333485 -212.05714 0 1529800 -212.05716 -212.05716 -0.27771216 -0.43575276 0.26230655 -0.65969027 -212.05716 0 1529900 -212.05716 -212.05716 -0.32326786 0.37500447 -1.378362 0.033554004 -212.05716 0 1530000 -212.05717 -212.05717 0.22958715 0.14264099 0.32620417 0.21991628 -212.05717 0 1530100 -212.05717 -212.05717 0.032551007 0.08874613 0.059056163 -0.050149272 -212.05717 0 1530200 -212.05717 -212.05717 0.001418854 -0.0021142203 0.0011893474 0.0051814349 -212.05717 0 1530300 -212.05717 -212.05717 0.00052504335 0.00035593757 0.0008526539 0.00036653857 -212.05717 0 1530400 -212.05717 -212.05717 6.9928127e-07 2.4897809e-06 5.0010693e-06 -5.3930064e-06 -212.05717 0 1530500 -212.05717 -212.05717 2.3201777e-09 6.6715413e-09 -1.5285868e-09 1.8175788e-09 -212.05717 0 1530575 -212.05717 -212.05717 6.0550427e-10 8.7108356e-10 3.1383216e-10 6.3159708e-10 -212.05717 0 Loop time of 29.7858 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 = -212.056372533 -212.057166792 -212.057166792 Force two-norm initial, final = 0.366061 5.08595e-12 Force max component initial, final = 0.308682 2.73064e-12 Final line search alpha, max atom move = 1 2.73064e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.06 | 27.06 | 27.06 | 0.0 | 90.85 Neigh | 0.80653 | 0.80653 | 0.80653 | 0.0 | 2.71 Comm | 0.51652 | 0.51652 | 0.51652 | 0.0 | 1.73 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.01 Other | | 1.4 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1530575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530575 -212.10435 -212.10435 -20.125904 68.105385 -13.975741 -114.50736 -212.10435 0 1530600 -212.10531 -212.10531 -15.019256 -17.292998 -9.223104 -18.541665 -212.10531 0 1530700 -212.10545 -212.10545 -1.4278928 -0.96838555 -1.3302758 -1.9850171 -212.10545 0 1530800 -212.10546 -212.10546 0.35745576 0.49557832 -0.077298855 0.65408782 -212.10546 0 1530900 -212.10546 -212.10546 0.37072729 0.58551223 0.020299856 0.50636979 -212.10546 0 1531000 -212.10546 -212.10546 0.044379244 0.16332349 -0.10778828 0.07760252 -212.10546 0 1531100 -212.10546 -212.10546 -0.0047996782 -0.0457806 -0.02770649 0.059088055 -212.10546 0 1531200 -212.10546 -212.10546 0.0028142429 0.0022365241 0.0041761344 0.0020300703 -212.10546 0 1531300 -212.10546 -212.10546 -7.9098064e-07 -1.877328e-05 1.0907075e-05 5.4932632e-06 -212.10546 0 1531301 -212.10546 -212.10546 -7.9098064e-07 -1.877328e-05 1.0907075e-05 5.4932632e-06 -212.10546 0 Loop time of 22.9238 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.104351187 -212.105461945 -212.105461945 Force two-norm initial, final = 0.426805 5.68446e-07 Force max component initial, final = 0.359027 1.14363e-07 Final line search alpha, max atom move = 0.5 5.71816e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.817 | 20.817 | 20.817 | 0.0 | 90.81 Neigh | 0.76028 | 0.76028 | 0.76028 | 0.0 | 3.32 Comm | 0.37374 | 0.37374 | 0.37374 | 0.0 | 1.63 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.01 Other | | 0.9707 | | | 4.23 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: 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 = 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 : 1531301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531301 -212.15764 -212.15764 -19.428852 76.341905 -14.453545 -120.17492 -212.15764 0 1531400 -212.15894 -212.15894 -1.450918 -0.61817074 -2.3293963 -1.405187 -212.15894 0 1531500 -212.15897 -212.15897 -1.0033387 0.078318864 -1.9826036 -1.1057314 -212.15897 0 1531600 -212.15898 -212.15898 0.049932707 -0.1881789 0.078703193 0.25927383 -212.15898 0 1531700 -212.15898 -212.15898 -0.096628338 -0.0062880122 0.0070310794 -0.29062808 -212.15898 0 1531800 -212.15898 -212.15898 -0.028668256 -0.012578265 -0.017697142 -0.055729361 -212.15898 0 1531900 -212.15898 -212.15898 -0.017269176 -0.014148156 -0.0102213 -0.027438072 -212.15898 0 1532000 -212.15898 -212.15898 -0.0096406139 -0.023786255 0.0076583645 -0.012793952 -212.15898 0 1532100 -212.15898 -212.15898 2.0009489e-06 9.3339068e-06 1.0212849e-05 -1.354391e-05 -212.15898 0 1532127 -212.15898 -212.15898 2.1829199e-06 2.1802912e-06 2.2456474e-06 2.1228211e-06 -212.15898 0 Loop time of 25.7405 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.157642759 -212.158977064 -212.158977064 Force two-norm initial, final = 0.456304 1.23032e-08 Force max component initial, final = 0.376734 7.03959e-09 Final line search alpha, max atom move = 1 7.03959e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.658 | 23.658 | 23.658 | 0.0 | 91.91 Neigh | 0.66078 | 0.66078 | 0.66078 | 0.0 | 2.57 Comm | 0.41654 | 0.41654 | 0.41654 | 0.0 | 1.62 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0018232 | 0.0018232 | 0.0018232 | 0.0 | 0.01 Other | | 1.003 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1532127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532127 -212.21324 -212.21324 -24.43483 74.857804 -16.853955 -131.30834 -212.21324 0 1532200 -212.21467 -212.21467 2.8292393 -2.6468244 3.8783495 7.2561928 -212.21467 0 1532300 -212.21474 -212.21474 0.62628535 1.7930579 -0.09952336 0.18532152 -212.21474 0 1532400 -212.21474 -212.21474 0.29857226 0.06079215 0.60879063 0.226134 -212.21474 0 1532500 -212.21474 -212.21474 -0.13329646 -0.2611822 -0.088741602 -0.049965594 -212.21474 0 1532600 -212.21474 -212.21474 -0.059443158 -0.076837099 -0.06233747 -0.039154905 -212.21474 0 1532700 -212.21474 -212.21474 0.00065732084 -0.0046453198 0.039148264 -0.032530982 -212.21474 0 1532800 -212.21474 -212.21474 0.046134169 0.072059093 0.021796104 0.04454731 -212.21474 0 1532900 -212.21474 -212.21474 -0.0013283406 -0.0012520393 -0.0015431133 -0.0011898692 -212.21474 0 1532919 -212.21474 -212.21474 0.002031778 0.0026834643 -0.001224635 0.0046365048 -212.21474 0 Loop time of 25.0081 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 = -212.213242686 -212.214741979 -212.214741979 Force two-norm initial, final = 0.484556 1.78151e-05 Force max component initial, final = 0.411571 1.45351e-05 Final line search alpha, max atom move = 1 1.45351e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.658 | 22.658 | 22.658 | 0.0 | 90.60 Neigh | 1.0391 | 1.0391 | 1.0391 | 0.0 | 4.16 Comm | 0.38462 | 0.38462 | 0.38462 | 0.0 | 1.54 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.01 Other | | 0.924 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1532919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532919 -212.26777 -212.26777 -22.583691 74.028483 -14.112403 -127.66715 -212.26777 0 1533000 -212.26919 -212.26919 1.3651867 0.52282567 3.9120779 -0.33934332 -212.26919 0 1533100 -212.2692 -212.2692 0.10796317 0.60745433 0.29667103 -0.58023584 -212.2692 0 1533200 -212.2692 -212.2692 -0.31110162 -0.6103411 -0.37889207 0.055928313 -212.2692 0 1533300 -212.2692 -212.2692 -0.050923365 0.39079024 0.045824317 -0.58938466 -212.2692 0 1533400 -212.2692 -212.2692 -0.0097597334 -0.11172419 0.0038376351 0.078607357 -212.2692 0 1533500 -212.2692 -212.2692 0.0074356293 0.013690554 0.010094199 -0.0014778657 -212.2692 0 1533600 -212.2692 -212.2692 0.0021373211 -0.01030826 -0.0080100677 0.024730291 -212.2692 0 1533700 -212.2692 -212.2692 -0.00011348836 -7.8934601e-05 -0.00014351967 -0.00011801081 -212.2692 0 1533800 -212.2692 -212.2692 -6.1862352e-07 -6.5664091e-07 -5.9480432e-07 -6.0442533e-07 -212.2692 0 1533900 -212.2692 -212.2692 1.1913116e-08 2.7552e-08 2.4923953e-08 -1.6736606e-08 -212.2692 0 1533926 -212.2692 -212.2692 6.2079639e-09 -5.7859211e-09 2.217792e-08 2.2318932e-09 -212.2692 0 Loop time of 31.0497 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 = -212.267767186 -212.269202356 -212.269202356 Force two-norm initial, final = 0.472237 7.54078e-11 Force max component initial, final = 0.400086 6.94991e-11 Final line search alpha, max atom move = 1 6.94991e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.036 | 29.036 | 29.036 | 0.0 | 93.51 Neigh | 0.40213 | 0.40213 | 0.40213 | 0.0 | 1.30 Comm | 0.36277 | 0.36277 | 0.36277 | 0.0 | 1.17 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.022746 | 0.022746 | 0.022746 | 0.0 | 0.07 Other | | 1.226 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1533926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533926 -212.31709 -212.31709 -20.617816 65.576992 -12.710226 -114.72021 -212.31709 0 1534000 -212.31823 -212.31823 -7.3153789 -0.075228191 -4.2601977 -17.610711 -212.31823 0 1534100 -212.31826 -212.31826 0.52762094 0.1333775 0.20013245 1.2493529 -212.31826 0 1534200 -212.31826 -212.31826 0.2386419 0.37942445 -0.046181962 0.3826832 -212.31826 0 1534300 -212.31826 -212.31826 0.0018862873 0.0087758555 -0.049397798 0.046280804 -212.31826 0 1534400 -212.31826 -212.31826 0.071420749 0.10443474 0.044894393 0.064933112 -212.31826 0 1534500 -212.31826 -212.31826 -0.0015896784 -0.00025727222 -0.0013527599 -0.0031590032 -212.31826 0 1534562 -212.31826 -212.31826 -0.00059037319 -0.00038761593 -0.00028745458 -0.0010960491 -212.31826 0 Loop time of 19.9987 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 = -212.317085094 -212.318264068 -212.318264068 Force two-norm initial, final = 0.42288 3.87012e-06 Force max component initial, final = 0.359453 3.43488e-06 Final line search alpha, max atom move = 1 3.43488e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 91.19 Neigh | 0.76827 | 0.76827 | 0.76827 | 0.0 | 3.84 Comm | 0.35738 | 0.35738 | 0.35738 | 0.0 | 1.79 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.01 Other | | 0.6353 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1534562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534562 -212.35686 -212.35686 -17.256351 52.526849 -9.1011183 -95.194783 -212.35686 0 1534600 -212.3576 -212.3576 -1.3622085 -2.1852576 -2.507377 0.60600929 -212.3576 0 1534700 -212.35765 -212.35765 1.4206235 2.1392355 0.79633254 1.3263025 -212.35765 0 1534800 -212.35766 -212.35766 0.093398007 -0.76722694 0.13037949 0.91704147 -212.35766 0 1534900 -212.35766 -212.35766 -0.0060818097 -0.0017000907 -0.032671304 0.016125966 -212.35766 0 1535000 -212.35766 -212.35766 -0.0010265243 -0.0037418972 -0.0002586346 0.00092095881 -212.35766 0 1535100 -212.35766 -212.35766 -0.00071457329 -0.0038664578 -0.00038393747 0.0021066754 -212.35766 0 1535200 -212.35766 -212.35766 -1.065215e-05 0.00064368314 0.00031176218 -0.00098740178 -212.35766 0 1535300 -212.35766 -212.35766 9.0481391e-08 1.5994161e-05 -1.35415e-05 -2.1812166e-06 -212.35766 0 1535400 -212.35766 -212.35766 4.6297166e-08 6.4868093e-08 6.720186e-08 6.8215457e-09 -212.35766 0 1535422 -212.35766 -212.35766 9.3551335e-08 1.2538469e-07 1.2597386e-07 2.9295453e-08 -212.35766 0 Loop time of 27.0262 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 = -212.356858803 -212.357656637 -212.357656637 Force two-norm initial, final = 0.347332 5.74869e-10 Force max component initial, final = 0.298232 3.94644e-10 Final line search alpha, max atom move = 1 3.94644e-10 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.423 | 24.423 | 24.423 | 0.0 | 90.37 Neigh | 0.87042 | 0.87042 | 0.87042 | 0.0 | 3.22 Comm | 0.59221 | 0.59221 | 0.59221 | 0.0 | 2.19 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.08 Other | | 1.117 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1535422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535422 -212.38328 -212.38328 -8.5244181 36.861358 -4.0205331 -58.414079 -212.38328 0 1535500 -212.38362 -212.38362 1.5034976 0.474395 3.0961585 0.93993928 -212.38362 0 1535600 -212.38363 -212.38363 0.42973986 0.50982216 0.98210824 -0.20271084 -212.38363 0 1535700 -212.38363 -212.38363 0.2511991 -0.14449044 0.91233466 -0.014246931 -212.38363 0 1535800 -212.38363 -212.38363 -0.028763841 -0.19634269 0.068353078 0.041698092 -212.38363 0 1535900 -212.38363 -212.38363 -0.14501154 -0.032238345 0.062040799 -0.46483709 -212.38363 0 1536000 -212.38363 -212.38363 -0.012500243 -0.018068497 -0.030744046 0.011311813 -212.38363 0 1536100 -212.38363 -212.38363 -0.0028744344 -0.021602684 -0.0058496121 0.018828993 -212.38363 0 1536200 -212.38363 -212.38363 -0.00064135646 0.0021385832 7.1098887e-05 -0.0041337515 -212.38363 0 1536300 -212.38363 -212.38363 -2.1370917e-06 -4.4812929e-06 -7.3800933e-06 5.4501112e-06 -212.38363 0 1536400 -212.38363 -212.38363 5.9238137e-09 1.0742504e-08 9.7829806e-09 -2.7540431e-09 -212.38363 0 1536500 -212.38363 -212.38363 7.4640471e-10 1.6415966e-09 1.2238866e-09 -6.2626908e-10 -212.38363 0 1536544 -212.38363 -212.38363 -1.2740693e-10 -5.6687795e-10 -7.7921241e-10 9.6386958e-10 -212.38363 0 Loop time of 34.5213 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.383283059 -212.383633443 -212.383633443 Force two-norm initial, final = 0.220583 4.75415e-12 Force max component initial, final = 0.18298 3.01964e-12 Final line search alpha, max atom move = 1 3.01964e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.43 | 32.43 | 32.43 | 0.0 | 93.94 Neigh | 0.3856 | 0.3856 | 0.3856 | 0.0 | 1.12 Comm | 0.42483 | 0.42483 | 0.42483 | 0.0 | 1.23 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0029244 | 0.0029244 | 0.0029244 | 0.0 | 0.01 Other | | 1.277 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1536544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536544 -212.39349 -212.39349 -4.5268244 10.211428 -0.89710669 -22.894794 -212.39349 0 1536600 -212.39355 -212.39355 -0.34521929 -0.84710316 -0.06498975 -0.12356497 -212.39355 0 1536700 -212.39355 -212.39355 -0.12609813 0.59727919 -0.66876708 -0.30680649 -212.39355 0 1536800 -212.39355 -212.39355 0.18654514 0.18350221 -0.14943313 0.52556635 -212.39355 0 1536900 -212.39355 -212.39355 0.13742499 0.80513332 -0.37156546 -0.021292883 -212.39355 0 1537000 -212.39355 -212.39355 -0.0017602315 0.00095634762 -0.0030228278 -0.0032142145 -212.39355 0 1537100 -212.39355 -212.39355 -0.00019941903 -5.7987548e-06 -0.00026204268 -0.00033041564 -212.39355 0 1537143 -212.39355 -212.39355 0.00033259319 0.0008104918 -0.00016965314 0.00035694091 -212.39355 0 Loop time of 18.366 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 = -212.393486457 -212.39355358 -212.39355358 Force two-norm initial, final = 0.0805271 2.82886e-06 Force max component initial, final = 0.0717123 2.53843e-06 Final line search alpha, max atom move = 1 2.53843e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.087 | 17.087 | 17.087 | 0.0 | 93.03 Neigh | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.78 Comm | 0.29605 | 0.29605 | 0.29605 | 0.0 | 1.61 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.11 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.8185 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1537143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537143 -212.38638 -212.38638 4.2446577 -11.258011 4.4468698 19.545114 -212.38638 0 1537200 -212.38642 -212.38642 -0.3374132 -0.9927011 0.35826076 -0.37779926 -212.38642 0 1537300 -212.38642 -212.38642 -0.20508985 -0.36382731 0.01715456 -0.2685968 -212.38642 0 1537400 -212.38642 -212.38642 0.16060117 0.49224306 -0.093974794 0.083535228 -212.38642 0 1537500 -212.38642 -212.38642 -0.025481986 -0.41186254 -0.11229152 0.4477081 -212.38642 0 1537600 -212.38642 -212.38642 0.0013306162 0.0008331649 0.0017363787 0.001422305 -212.38642 0 1537700 -212.38642 -212.38642 -6.8492149e-05 -0.00022162034 0.00010305469 -8.6910798e-05 -212.38642 0 1537800 -212.38642 -212.38642 2.7830723e-07 -2.5483874e-06 4.0744661e-06 -6.9115702e-07 -212.38642 0 1537900 -212.38642 -212.38642 -1.3497674e-09 3.3009984e-09 5.2318509e-11 -7.402619e-09 -212.38642 0 1537952 -212.38642 -212.38642 -2.3012841e-09 -2.0444676e-09 -1.2074811e-09 -3.6519036e-09 -212.38642 0 Loop time of 24.6565 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 = -212.386382051 -212.386420738 -212.386420738 Force two-norm initial, final = 0.0732984 1.59274e-11 Force max component initial, final = 0.0612179 1.14379e-11 Final line search alpha, max atom move = 1 1.14379e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.134 | 23.134 | 23.134 | 0.0 | 93.83 Neigh | 0.25446 | 0.25446 | 0.25446 | 0.0 | 1.03 Comm | 0.29075 | 0.29075 | 0.29075 | 0.0 | 1.18 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.01 Other | | 0.9748 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1537952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537952 -212.3629 -212.3629 7.6555497 -37.741602 6.792132 53.916119 -212.3629 0 1538000 -212.36317 -212.36317 0.79711485 0.20595791 0.94334632 1.2420403 -212.36317 0 1538100 -212.36318 -212.36318 -0.61168059 -0.45624737 -1.1548378 -0.22395657 -212.36318 0 1538200 -212.36318 -212.36318 -0.14341806 -0.19497828 -0.035608363 -0.19966754 -212.36318 0 1538300 -212.36318 -212.36318 0.047051988 0.046753266 0.009170609 0.085232089 -212.36318 0 1538400 -212.36318 -212.36318 -0.0023349419 -0.035133711 -0.015170828 0.043299713 -212.36318 0 1538500 -212.36318 -212.36318 0.032607299 0.031198008 0.04580574 0.020818148 -212.36318 0 1538600 -212.36318 -212.36318 0.00023642431 -8.9144817e-06 -0.00043531841 0.0011535058 -212.36318 0 1538700 -212.36318 -212.36318 -0.0017793209 -0.00021072516 -0.0019026493 -0.0032245882 -212.36318 0 1538800 -212.36318 -212.36318 7.2799695e-05 -0.00035890953 0.00044997102 0.00012733759 -212.36318 0 1538900 -212.36318 -212.36318 0.0001958262 0.0015681826 -0.0016325301 0.00065182609 -212.36318 0 1538914 -212.36318 -212.36318 0.00014480964 0.00076371924 -0.00037809356 4.8803241e-05 -212.36318 0 Loop time of 29.7392 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 = -212.36289512 -212.363184347 -212.363184347 Force two-norm initial, final = 0.210616 4.27342e-06 Force max component initial, final = 0.168877 2.3927e-06 Final line search alpha, max atom move = 1 2.3927e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.69 | 27.69 | 27.69 | 0.0 | 93.11 Neigh | 0.2225 | 0.2225 | 0.2225 | 0.0 | 0.75 Comm | 0.36743 | 0.36743 | 0.36743 | 0.0 | 1.24 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0023508 | 0.0023508 | 0.0023508 | 0.0 | 0.01 Other | | 1.457 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1538914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538914 -212.32578 -212.32578 15.897387 -55.100207 13.438218 89.35415 -212.32578 0 1539000 -212.32646 -212.32646 -0.98314924 -0.44861061 0.028926862 -2.529764 -212.32646 0 1539100 -212.32648 -212.32648 0.1799491 0.25143084 -0.23485603 0.5232725 -212.32648 0 1539200 -212.32648 -212.32648 0.0028618651 0.013276868 -0.094878192 0.09018692 -212.32648 0 1539300 -212.32648 -212.32648 0.00011646414 -5.315597e-05 0.00044546092 -4.2912521e-05 -212.32648 0 1539400 -212.32648 -212.32648 8.2190918e-06 2.0655587e-06 1.4258214e-05 8.3335024e-06 -212.32648 0 1539483 -212.32648 -212.32648 -6.4504248e-08 -1.0982942e-07 -2.1988308e-08 -6.1695017e-08 -212.32648 0 Loop time of 18.0214 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.325781641 -212.326478 -212.326478 Force two-norm initial, final = 0.336823 5.72253e-09 Force max component initial, final = 0.279894 1.19925e-09 Final line search alpha, max atom move = 1 1.19925e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.354 | 16.354 | 16.354 | 0.0 | 90.75 Neigh | 0.68686 | 0.68686 | 0.68686 | 0.0 | 3.81 Comm | 0.27134 | 0.27134 | 0.27134 | 0.0 | 1.51 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Other | | 0.7075 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1539483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539483 -212.27882 -212.27882 23.507263 -66.358812 18.448345 118.43226 -212.27882 0 1539500 -212.27973 -212.27973 -7.3147822 11.977328 -16.646503 -17.275172 -212.27973 0 1539600 -212.27995 -212.27995 0.38286471 0.023794862 0.37275957 0.75203969 -212.27995 0 1539700 -212.27996 -212.27996 -0.012849218 -0.097867132 0.045841125 0.013478353 -212.27996 0 1539800 -212.27996 -212.27996 0.0024010116 0.14263158 -0.080935381 -0.054493162 -212.27996 0 1539900 -212.27996 -212.27996 -0.0012272001 -0.0012506142 -0.0015359329 -0.0008950531 -212.27996 0 1540000 -212.27996 -212.27996 -8.0562051e-05 -7.9099185e-05 -0.00013199979 -3.0587173e-05 -212.27996 0 1540100 -212.27996 -212.27996 -0.00015914929 -0.00025780966 -0.00015681737 -6.2820825e-05 -212.27996 0 1540200 -212.27996 -212.27996 -3.4512078e-08 -7.4406239e-07 -8.4657068e-07 1.4870968e-06 -212.27996 0 1540300 -212.27996 -212.27996 -2.6372627e-11 -2.2858111e-09 5.1248402e-10 1.6942092e-09 -212.27996 0 1540344 -212.27996 -212.27996 -2.7111256e-09 -1.5153729e-09 -3.7873473e-09 -2.8306567e-09 -212.27996 0 Loop time of 26.524 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 = -212.27882274 -212.279957858 -212.279957858 Force two-norm initial, final = 0.435872 1.87177e-11 Force max component initial, final = 0.371018 1.18651e-11 Final line search alpha, max atom move = 1 1.18651e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.555 | 24.555 | 24.555 | 0.0 | 92.58 Neigh | 0.29881 | 0.29881 | 0.29881 | 0.0 | 1.13 Comm | 0.46131 | 0.46131 | 0.46131 | 0.0 | 1.74 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.01 Other | | 1.206 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540344 -212.22641 -212.22641 21.92423 -77.98658 20.453367 123.3059 -212.22641 0 1540400 -212.22772 -212.22772 5.706704 -2.6972787 13.048642 6.7687491 -212.22772 0 1540500 -212.22777 -212.22777 -0.16388821 -0.025026921 -0.27443885 -0.19219886 -212.22777 0 1540600 -212.22777 -212.22777 0.028351313 0.010808811 0.023421674 0.050823453 -212.22777 0 1540700 -212.22777 -212.22777 -0.0002368927 -0.00070712953 -0.00032852989 0.00032498131 -212.22777 0 1540800 -212.22777 -212.22777 -1.326852e-06 1.9690527e-05 -2.4517316e-05 8.4623323e-07 -212.22777 0 1540900 -212.22777 -212.22777 -5.8266792e-07 -1.0288003e-07 -1.5910814e-06 -5.4042331e-08 -212.22777 0 1541000 -212.22777 -212.22777 -5.3816556e-08 2.9985281e-08 -1.1036323e-07 -8.1071717e-08 -212.22777 0 1541100 -212.22777 -212.22777 6.7260945e-08 7.7000244e-08 5.9711499e-08 6.5071092e-08 -212.22777 0 1541200 -212.22777 -212.22777 -1.0687116e-09 -2.8149816e-10 3.1535836e-09 -6.0782203e-09 -212.22777 0 1541250 -212.22777 -212.22777 1.9983431e-09 6.632366e-09 -1.8495615e-09 1.2122249e-09 -212.22777 0 Loop time of 28.0569 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.226408444 -212.227769588 -212.227769588 Force two-norm initial, final = 0.469347 2.21429e-11 Force max component initial, final = 0.386345 2.07906e-11 Final line search alpha, max atom move = 1 2.07906e-11 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.953 | 25.953 | 25.953 | 0.0 | 92.50 Neigh | 0.51023 | 0.51023 | 0.51023 | 0.0 | 1.82 Comm | 0.37821 | 0.37821 | 0.37821 | 0.0 | 1.35 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.022494 | 0.022494 | 0.022494 | 0.0 | 0.08 Other | | 1.192 | | | 4.25 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: 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 = 67 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 : 1541250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541250 -212.2615 -212.2615 -14.602047 2.9757714 34.023352 -80.805263 -212.2615 0 1541300 -212.26201 -212.26201 5.1282942 4.931205 5.4200383 5.0336392 -212.26201 0 1541400 -212.26206 -212.26206 0.95203904 -1.4022254 3.4352272 0.82311536 -212.26206 0 1541500 -212.26206 -212.26206 0.04317677 0.077117133 0.030360585 0.022052591 -212.26206 0 1541600 -212.26206 -212.26206 -0.00040583517 -0.012647748 0.012304825 -0.00087458207 -212.26206 0 1541680 -212.26206 -212.26206 -3.9124838e-06 2.6422809e-05 -1.1384489e-05 -2.6775771e-05 -212.26206 0 Loop time of 14.127 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.261501745 -212.262062906 -212.262062906 Force two-norm initial, final = 0.280121 2.69786e-07 Force max component initial, final = 0.253221 8.39176e-08 Final line search alpha, max atom move = 0.5 4.19588e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 87.99 Neigh | 0.93058 | 0.93058 | 0.93058 | 0.0 | 6.59 Comm | 0.20407 | 0.20407 | 0.20407 | 0.0 | 1.44 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.01 Other | | 0.5612 | | | 3.97 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: 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 = 125 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 : 1541680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541680 -212.21108 -212.21108 19.291099 -85.535593 26.801522 116.60737 -212.21108 0 1541700 -212.21214 -212.21214 13.379253 -8.4728273 52.210828 -3.6002416 -212.21214 0 1541800 -212.2123 -212.2123 0.70985587 1.0796825 0.65851924 0.39136582 -212.2123 0 1541900 -212.2123 -212.2123 -0.040770462 -0.064321679 0.11430289 -0.1722926 -212.2123 0 1542000 -212.2123 -212.2123 -0.089271656 -0.13429256 0.18921761 -0.32274002 -212.2123 0 1542100 -212.2123 -212.2123 -0.0060333311 0.0079069299 -0.028451051 0.0024441281 -212.2123 0 1542200 -212.2123 -212.2123 -0.0045185953 -0.0015851305 -0.0072626158 -0.0047080396 -212.2123 0 1542300 -212.2123 -212.2123 0.00021217709 -0.00093355213 0.0021695541 -0.00059947065 -212.2123 0 1542400 -212.2123 -212.2123 0.00034070201 9.5057025e-05 0.00059314727 0.00033390174 -212.2123 0 1542500 -212.2123 -212.2123 3.6885454e-06 4.0870843e-06 -1.7796446e-07 7.1565165e-06 -212.2123 0 1542600 -212.2123 -212.2123 -3.923474e-08 2.7521599e-08 -4.4431875e-08 -1.0079394e-07 -212.2123 0 1542641 -212.2123 -212.2123 -5.9586683e-10 -2.2166496e-10 2.7879259e-10 -1.8447281e-09 -212.2123 0 Loop time of 29.8082 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 = -212.211079425 -212.212303448 -212.212303448 Force two-norm initial, final = 0.467878 2.34642e-11 Force max component initial, final = 0.365377 6.13461e-12 Final line search alpha, max atom move = 1 6.13461e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.332 | 27.332 | 27.332 | 0.0 | 91.69 Neigh | 0.77241 | 0.77241 | 0.77241 | 0.0 | 2.59 Comm | 0.55004 | 0.55004 | 0.55004 | 0.0 | 1.85 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.022609 | 0.022609 | 0.022609 | 0.0 | 0.08 Other | | 1.131 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1542641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542641 -212.16261 -212.16261 18.089465 -84.401905 23.884791 114.78551 -212.16261 0 1542700 -212.16373 -212.16373 1.0470988 -1.3025179 4.6065408 -0.16272651 -212.16373 0 1542800 -212.16376 -212.16376 -0.57736173 0.17474279 -1.3235817 -0.58324631 -212.16376 0 1542900 -212.16376 -212.16376 0.0018969094 -0.42341902 -0.076324007 0.50543376 -212.16376 0 1543000 -212.16377 -212.16377 -0.0048124345 0.017965873 0.00020202018 -0.032605196 -212.16377 0 1543100 -212.16377 -212.16377 0.0016726799 0.0086648876 0.077580596 -0.081227444 -212.16377 0 1543200 -212.16377 -212.16377 0.009250636 0.0054851261 0.011582335 0.010684447 -212.16377 0 1543300 -212.16377 -212.16377 0.00011024767 0.00073849987 -6.3753853e-05 -0.00034400301 -212.16377 0 1543400 -212.16377 -212.16377 7.8286391e-09 -4.2635456e-07 -4.0849227e-07 8.5833275e-07 -212.16377 0 1543500 -212.16377 -212.16377 -3.3526106e-09 -4.0910685e-09 -3.0162003e-09 -2.9505629e-09 -212.16377 0 1543519 -212.16377 -212.16377 5.029234e-09 2.0695698e-09 8.6161784e-09 4.4019537e-09 -212.16377 0 Loop time of 27.2349 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 = -212.162610522 -212.163765986 -212.163765986 Force two-norm initial, final = 0.459555 3.94939e-11 Force max component initial, final = 0.35972 2.70018e-11 Final line search alpha, max atom move = 1 2.70018e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.083 | 25.083 | 25.083 | 0.0 | 92.10 Neigh | 0.50749 | 0.50749 | 0.50749 | 0.0 | 1.86 Comm | 0.48504 | 0.48504 | 0.48504 | 0.0 | 1.78 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.08 Other | | 1.137 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 65 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 : 1543519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543519 -212.11876 -212.11876 18.459315 -72.876223 22.210967 106.0432 -212.11876 0 1543600 -212.11972 -212.11972 0.481136 0.98964918 1.4396895 -0.98593073 -212.11972 0 1543700 -212.11973 -212.11973 -0.42706041 -0.40534638 -0.39373267 -0.48210217 -212.11973 0 1543800 -212.11973 -212.11973 -0.080215834 -0.1812287 0.14641609 -0.20583489 -212.11973 0 1543900 -212.11973 -212.11973 -0.0085611666 -0.011506285 -0.0057208504 -0.0084563646 -212.11973 0 1544000 -212.11973 -212.11973 0.00044711326 0.00063524119 -0.0029847837 0.0036908823 -212.11973 0 1544019 -212.11973 -212.11973 0.0033325165 0.0066004257 0.0012953822 0.0021017416 -212.11973 0 Loop time of 15.9723 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.118763325 -212.11973334 -212.11973334 Force two-norm initial, final = 0.415545 2.22847e-05 Force max component initial, final = 0.332372 2.06963e-05 Final line search alpha, max atom move = 1 2.06963e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.361 | 14.361 | 14.361 | 0.0 | 89.91 Neigh | 0.70958 | 0.70958 | 0.70958 | 0.0 | 4.44 Comm | 0.2187 | 0.2187 | 0.2187 | 0.0 | 1.37 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.01 Other | | 0.6821 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1544019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544019 -212.08199 -212.08199 15.341709 -61.880254 18.660647 89.244733 -212.08199 0 1544100 -212.08265 -212.08265 -0.50881578 -1.3812693 -0.39151248 0.24633446 -212.08265 0 1544200 -212.08266 -212.08266 -0.28441215 0.14358645 -0.38065926 -0.61616365 -212.08266 0 1544300 -212.08266 -212.08266 -0.34850317 -0.030871816 -0.24274872 -0.77188897 -212.08266 0 1544400 -212.08266 -212.08266 -0.02486274 -0.023537205 -0.0088797187 -0.042171295 -212.08266 0 1544500 -212.08266 -212.08266 0.001778155 0.0073148527 0.00023776149 -0.0022181492 -212.08266 0 1544600 -212.08266 -212.08266 0.00088069901 -0.00085356909 0.002271638 0.0012240281 -212.08266 0 1544700 -212.08266 -212.08266 -0.00056689223 -0.00075652302 -0.00026594226 -0.00067821141 -212.08266 0 1544800 -212.08266 -212.08266 4.1412654e-08 -2.0093665e-06 2.2086817e-06 -7.5077277e-08 -212.08266 0 1544900 -212.08266 -212.08266 5.9775693e-09 -5.9083274e-09 4.4447082e-09 1.9396327e-08 -212.08266 0 1545000 -212.08266 -212.08266 3.1948062e-09 3.1786445e-09 8.9407868e-09 -2.5350128e-09 -212.08266 0 1545100 -212.08266 -212.08266 -1.5005284e-09 -1.6977305e-09 -2.3527145e-09 -4.5114018e-10 -212.08266 0 1545104 -212.08266 -212.08266 -3.3212115e-09 -4.0730717e-09 -5.5568684e-09 -3.336945e-10 -212.08266 0 Loop time of 33.1079 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.081987443 -212.082663866 -212.082663866 Force two-norm initial, final = 0.350689 2.21191e-11 Force max component initial, final = 0.279763 1.74198e-11 Final line search alpha, max atom move = 1 1.74198e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.036 | 31.036 | 31.036 | 0.0 | 93.74 Neigh | 0.20166 | 0.20166 | 0.20166 | 0.0 | 0.61 Comm | 0.41949 | 0.41949 | 0.41949 | 0.0 | 1.27 Output | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.06 Modify | 0.03905 | 0.03905 | 0.03905 | 0.0 | 0.12 Other | | 1.391 | | | 4.20 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: 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 = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545104 -212.05394 -212.05394 11.830587 -46.05089 14.608914 66.933737 -212.05394 0 1545200 -212.05432 -212.05432 -1.5701957 -0.68509755 2.5408885 -6.5663781 -212.05432 0 1545300 -212.05432 -212.05432 -0.05648911 0.072902054 -0.10738604 -0.13498335 -212.05432 0 1545400 -212.05432 -212.05432 -0.021571367 -0.026727412 -0.061189228 0.023202539 -212.05432 0 1545500 -212.05432 -212.05432 0.004222933 0.0077629617 -0.0040347984 0.0089406357 -212.05432 0 1545600 -212.05432 -212.05432 0.022202984 0.030615381 0.028600234 0.0073933355 -212.05432 0 1545700 -212.05432 -212.05432 0.0033007124 -0.0048996114 0.0073649099 0.0074368386 -212.05432 0 1545800 -212.05432 -212.05432 0.0041435645 0.0046617588 -0.003110339 0.010879274 -212.05432 0 1545900 -212.05432 -212.05432 0.0011259657 -7.5838577e-05 -0.0014215544 0.00487529 -212.05432 0 1546000 -212.05432 -212.05432 7.6792394e-05 9.8443709e-05 8.7974499e-05 4.3958974e-05 -212.05432 0 1546100 -212.05432 -212.05432 1.4545776e-05 4.6834189e-06 -1.8966664e-06 4.0850577e-05 -212.05432 0 1546200 -212.05432 -212.05432 5.3104512e-08 -8.9984273e-08 4.2183131e-07 -1.725335e-07 -212.05432 0 1546271 -212.05432 -212.05432 4.7661129e-08 4.2487668e-08 5.5283213e-08 4.5212507e-08 -212.05432 0 Loop time of 35.9335 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 = -212.053935498 -212.054324476 -212.054324476 Force two-norm initial, final = 0.262921 2.60849e-10 Force max component initial, final = 0.209847 1.73324e-10 Final line search alpha, max atom move = 1 1.73324e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.412 | 33.412 | 33.412 | 0.0 | 92.98 Neigh | 0.37051 | 0.37051 | 0.37051 | 0.0 | 1.03 Comm | 0.51106 | 0.51106 | 0.51106 | 0.0 | 1.42 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 0.01 Other | | 1.637 | | | 4.56 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: 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 = 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 : 1546271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546271 -212.0359 -212.0359 7.6741154 -29.638444 8.4541212 44.206669 -212.0359 0 1546300 -212.03605 -212.03605 -6.3171475 -6.6131683 -0.72127923 -11.616995 -212.03605 0 1546400 -212.03606 -212.03606 -0.54649411 -0.30719267 -0.51486087 -0.81742879 -212.03606 0 1546500 -212.03606 -212.03606 0.072844946 0.91575782 -0.64249177 -0.054731215 -212.03606 0 1546600 -212.03606 -212.03606 0.33330075 -0.32399107 0.87580894 0.44808439 -212.03606 0 1546700 -212.03606 -212.03606 -0.014130204 -0.15148069 0.078203562 0.030886516 -212.03606 0 1546800 -212.03606 -212.03606 0.044424499 -0.011635753 0.10342044 0.041488804 -212.03606 0 1546900 -212.03606 -212.03606 0.00060461237 0.0013102155 0.0027739502 -0.0022703286 -212.03606 0 1546902 -212.03606 -212.03606 0.0011662718 0.0065762502 -0.0063035117 0.0032260769 -212.03606 0 Loop time of 19.3403 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 = -212.035895103 -212.036061859 -212.036061859 Force two-norm initial, final = 0.171663 3.14764e-05 Force max component initial, final = 0.138608 2.06228e-05 Final line search alpha, max atom move = 1 2.06228e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 93.49 Neigh | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.56 Comm | 0.28603 | 0.28603 | 0.28603 | 0.0 | 1.48 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.11 Other | | 0.842 | | | 4.35 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: 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 = 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 : 1546902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546902 -212.02858 -212.02858 5.1616119 -8.9531461 4.4184714 20.01951 -212.02858 0 1547000 -212.02861 -212.02861 -0.080654602 0.2449019 0.12125069 -0.6081164 -212.02861 0 1547100 -212.02861 -212.02861 0.21407599 0.26486194 0.22126736 0.15609868 -212.02861 0 1547200 -212.02861 -212.02861 0.028929028 -0.1753879 -0.099310917 0.36148591 -212.02861 0 1547300 -212.02861 -212.02861 0.0081554981 0.015542926 0.0057823099 0.003141258 -212.02861 0 1547400 -212.02861 -212.02861 0.00018273122 0.00099657602 -0.00014003239 -0.00030834997 -212.02861 0 1547500 -212.02861 -212.02861 1.3713531e-05 1.4305325e-05 5.5215121e-05 -2.8379853e-05 -212.02861 0 1547600 -212.02861 -212.02861 6.6751877e-07 -9.6263159e-06 1.1461117e-05 1.6775489e-07 -212.02861 0 1547608 -212.02861 -212.02861 1.2688906e-06 9.6970874e-07 1.0874633e-06 1.7494997e-06 -212.02861 0 Loop time of 21.4969 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.02857892 -212.028613153 -212.028613153 Force two-norm initial, final = 0.0714334 1.48952e-08 Force max component initial, final = 0.062774 5.48574e-09 Final line search alpha, max atom move = 1 5.48574e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.162 | 20.162 | 20.162 | 0.0 | 93.79 Neigh | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.71 Comm | 0.28695 | 0.28695 | 0.28695 | 0.0 | 1.33 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.017845 | 0.017845 | 0.017845 | 0.0 | 0.08 Other | | 0.8782 | | | 4.09 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: 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 : 1547608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547608 -212.03224 -212.03224 -2.094999 2.9607287 -0.59672946 -8.6489963 -212.03224 0 1547700 -212.03225 -212.03225 -0.078383029 -0.030979259 -0.11084497 -0.093324856 -212.03225 0 1547800 -212.03225 -212.03225 0.36998227 0.35879935 0.28554212 0.46560533 -212.03225 0 1547900 -212.03225 -212.03225 -0.0081663037 -0.0010348843 -0.027199875 0.0037358477 -212.03225 0 1548000 -212.03225 -212.03225 -6.2640354e-06 0.00017934491 9.8510468e-05 -0.00029664749 -212.03225 0 1548100 -212.03225 -212.03225 -9.7563894e-09 4.4638579e-08 -1.0355399e-07 2.9646244e-08 -212.03225 0 1548126 -212.03225 -212.03225 1.7397512e-08 3.1013992e-08 3.5201058e-09 1.7658439e-08 -212.03225 0 Loop time of 15.843 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 = -212.032236258 -212.032247379 -212.032247379 Force two-norm initial, final = 0.0297299 1.30254e-10 Force max component initial, final = 0.0271211 9.725e-11 Final line search alpha, max atom move = 1 9.725e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.73 | 14.73 | 14.73 | 0.0 | 92.98 Neigh | 0.13998 | 0.13998 | 0.13998 | 0.0 | 0.88 Comm | 0.33054 | 0.33054 | 0.33054 | 0.0 | 2.09 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.01 Other | | 0.6409 | | | 4.05 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: 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 = 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 : 1548126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548126 -212.04675 -212.04675 -6.1510855 21.464993 -6.080813 -33.837437 -212.04675 0 1548200 -212.04685 -212.04685 -0.02989407 -0.0135065 -0.096878756 0.020703046 -212.04685 0 1548300 -212.04685 -212.04685 -0.069079666 0.21012142 -0.12151672 -0.2958437 -212.04685 0 1548400 -212.04685 -212.04685 -0.04603767 -0.13278108 -0.040549054 0.035217125 -212.04685 0 1548500 -212.04685 -212.04685 0.025791636 0.10247542 -0.098909625 0.073809119 -212.04685 0 1548600 -212.04685 -212.04685 -0.0025439569 -0.012183231 0.013099392 -0.0085480325 -212.04685 0 1548700 -212.04685 -212.04685 -9.7341522e-07 1.5056883e-05 3.7338621e-06 -2.1710991e-05 -212.04685 0 1548800 -212.04685 -212.04685 2.41093e-08 8.0628727e-07 1.3803268e-07 -8.7199205e-07 -212.04685 0 1548900 -212.04685 -212.04685 -1.0946912e-08 -2.9265942e-09 -1.9115552e-08 -1.0798589e-08 -212.04685 0 1549000 -212.04685 -212.04685 -5.7237872e-10 8.5767072e-10 -6.9301315e-10 -1.8817937e-09 -212.04685 0 1549044 -212.04685 -212.04685 -2.7566111e-09 1.4817288e-09 -5.4093713e-09 -4.3421907e-09 -212.04685 0 Loop time of 27.9407 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.046745143 -212.046848432 -212.046848432 Force two-norm initial, final = 0.12925 2.24179e-11 Force max component initial, final = 0.106104 1.69619e-11 Final line search alpha, max atom move = 1 1.69619e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.113 | 26.113 | 26.113 | 0.0 | 93.46 Neigh | 0.25406 | 0.25406 | 0.25406 | 0.0 | 0.91 Comm | 0.38184 | 0.38184 | 0.38184 | 0.0 | 1.37 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 1.189 | | | 4.26 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: 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 = 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 : 1549044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549044 -212.07148 -212.07148 -10.213177 37.3184 -11.444156 -56.513776 -212.07148 0 1549100 -212.07174 -212.07174 0.82906181 2.5920845 1.3366525 -1.4415516 -212.07174 0 1549200 -212.07176 -212.07176 -0.37654374 0.16560904 -0.37736847 -0.9178718 -212.07176 0 1549300 -212.07176 -212.07176 0.23744875 0.26367619 0.50075297 -0.052082895 -212.07176 0 1549400 -212.07176 -212.07176 -0.0015749299 0.030803257 -0.03447282 -0.0010552264 -212.07176 0 1549500 -212.07176 -212.07176 -0.036260838 -0.050314913 0.00035683363 -0.058824435 -212.07176 0 1549600 -212.07176 -212.07176 0.0037744672 0.0043017547 -0.027914486 0.034936133 -212.07176 0 1549700 -212.07176 -212.07176 0.033397962 0.041663253 0.031699521 0.026831113 -212.07176 0 1549800 -212.07176 -212.07176 0.0047698378 0.0046517062 0.0055418241 0.0041159831 -212.07176 0 1549900 -212.07176 -212.07176 -0.0095544699 -0.011475092 -0.019860573 0.002672255 -212.07176 0 1550000 -212.07176 -212.07176 8.9471617e-05 0.00042734179 -0.0002311127 7.2185764e-05 -212.07176 0 1550091 -212.07176 -212.07176 0.00018370242 0.00015901476 0.00016108963 0.00023100287 -212.07176 0 Loop time of 32.1353 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.071476113 -212.07176239 -212.07176239 Force two-norm initial, final = 0.218949 1.31275e-06 Force max component initial, final = 0.177202 7.24364e-07 Final line search alpha, max atom move = 1 7.24364e-07 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.87 | 29.87 | 29.87 | 0.0 | 92.95 Neigh | 0.40361 | 0.40361 | 0.40361 | 0.0 | 1.26 Comm | 0.41851 | 0.41851 | 0.41851 | 0.0 | 1.30 Output | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.06 Modify | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 0.01 Other | | 1.42 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1550091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550091 -212.1054 -212.1054 -15.323988 53.179303 -16.103326 -83.047943 -212.1054 0 1550100 -212.10578 -212.10578 8.6608367 33.577736 -13.53922 5.9439936 -212.10578 0 1550200 -212.10595 -212.10595 1.0743638 0.74466845 0.97809566 1.5003273 -212.10595 0 1550300 -212.10595 -212.10595 -1.750988 -1.9111524 -1.5496217 -1.7921899 -212.10595 0 1550400 -212.10596 -212.10596 0.46399168 0.97028747 -0.10182523 0.52351281 -212.10596 0 1550500 -212.10596 -212.10596 -0.0077302396 -0.017529812 0.094052774 -0.099713681 -212.10596 0 1550600 -212.10596 -212.10596 -0.049332685 -0.035581659 -0.041982771 -0.070433624 -212.10596 0 1550700 -212.10596 -212.10596 -0.00063550043 -0.00017580962 -0.0010195217 -0.00071116994 -212.10596 0 1550800 -212.10596 -212.10596 -3.7851587e-05 0.0018537684 -0.00065468854 -0.0013126347 -212.10596 0 1550900 -212.10596 -212.10596 2.2306152e-07 1.9749754e-07 2.363779e-07 2.3530911e-07 -212.10596 0 1550975 -212.10596 -212.10596 -7.8887386e-10 -6.2674074e-09 6.0416226e-09 -2.1408367e-09 -212.10596 0 Loop time of 27.3196 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 = -212.105395182 -212.105957764 -212.105957764 Force two-norm initial, final = 0.317883 4.44513e-11 Force max component initial, final = 0.260379 1.96442e-11 Final line search alpha, max atom move = 1 1.96442e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.676 | 24.676 | 24.676 | 0.0 | 90.32 Neigh | 0.85312 | 0.85312 | 0.85312 | 0.0 | 3.12 Comm | 0.42165 | 0.42165 | 0.42165 | 0.0 | 1.54 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.01 Other | | 1.367 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1550975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550975 -212.14688 -212.14688 -17.243605 65.946826 -19.702789 -97.974852 -212.14688 0 1551000 -212.14762 -212.14762 2.1918455 7.583195 0.079958671 -1.0876171 -212.14762 0 1551100 -212.14771 -212.14771 -0.69235577 -0.43741912 -0.31086729 -1.3287809 -212.14771 0 1551200 -212.14771 -212.14771 -0.0079488636 -0.011332387 -0.0026714734 -0.0098427307 -212.14771 0 1551300 -212.14771 -212.14771 -0.021697971 -0.053723185 0.023516989 -0.034887718 -212.14771 0 1551400 -212.14771 -212.14771 -0.017860955 -0.050476702 -0.086583172 0.083477009 -212.14771 0 1551500 -212.14771 -212.14771 9.3390404e-05 0.00820875 -0.001610052 -0.0063185268 -212.14771 0 1551600 -212.14771 -212.14771 -0.0011505687 -0.0010961534 -0.0013010831 -0.0010544696 -212.14771 0 1551700 -212.14771 -212.14771 1.5820304e-05 2.0324704e-07 1.3484865e-05 3.3772801e-05 -212.14771 0 1551708 -212.14771 -212.14771 9.1162755e-08 1.3569753e-07 4.0916453e-08 9.687428e-08 -212.14771 0 Loop time of 22.8892 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.146875259 -212.14771314 -212.14771314 Force two-norm initial, final = 0.381034 8.99155e-09 Force max component initial, final = 0.307144 1.74813e-09 Final line search alpha, max atom move = 1 1.74813e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.028 | 21.028 | 21.028 | 0.0 | 91.87 Neigh | 0.56157 | 0.56157 | 0.56157 | 0.0 | 2.45 Comm | 0.33573 | 0.33573 | 0.33573 | 0.0 | 1.47 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.10 Other | | 0.9418 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1551708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551708 -212.19379 -212.19379 -19.010645 74.373582 -23.756032 -107.64948 -212.19379 0 1551800 -212.19483 -212.19483 -1.1567819 -5.5261772 -2.9395008 4.9953322 -212.19483 0 1551900 -212.19487 -212.19487 1.067405 1.8355443 0.86910895 0.49756172 -212.19487 0 1552000 -212.19487 -212.19487 0.39884149 0.83553876 0.069741728 0.29124399 -212.19487 0 1552100 -212.19487 -212.19487 0.18961503 0.27976241 0.030251715 0.25883097 -212.19487 0 1552200 -212.19487 -212.19487 0.020410633 -0.063699164 0.25654622 -0.13161516 -212.19487 0 1552279 -212.19487 -212.19487 0.0031755598 0.0041148974 0.008068316 -0.002656534 -212.19487 0 Loop time of 18.6058 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.193788924 -212.194869508 -212.194869508 Force two-norm initial, final = 0.423253 4.05604e-05 Force max component initial, final = 0.337427 2.52895e-05 Final line search alpha, max atom move = 1 2.52895e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.269 | 16.269 | 16.269 | 0.0 | 87.44 Neigh | 1.2819 | 1.2819 | 1.2819 | 0.0 | 6.89 Comm | 0.2159 | 0.2159 | 0.2159 | 0.0 | 1.16 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.01 Other | | 0.8379 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 140 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 : 1552279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552279 -212.24328 -212.24328 -16.7419 80.76809 -23.865494 -107.1283 -212.24328 0 1552300 -212.24429 -212.24429 8.2420994 29.211929 6.4271438 -10.912774 -212.24429 0 1552400 -212.24444 -212.24444 -0.22052983 0.23602482 -1.9488945 1.0512802 -212.24444 0 1552500 -212.24445 -212.24445 -0.049907926 -0.15540936 -0.061057004 0.06674259 -212.24445 0 1552600 -212.24445 -212.24445 -0.0012657665 -0.12122536 0.085671296 0.031756763 -212.24445 0 1552700 -212.24445 -212.24445 -0.013156678 0.057973484 -0.016637138 -0.080806379 -212.24445 0 1552800 -212.24445 -212.24445 -0.00014780771 -2.9279326e-06 -0.00027362708 -0.00016686812 -212.24445 0 1552900 -212.24445 -212.24445 -7.3094036e-07 6.9799652e-06 -1.3946201e-05 4.7734146e-06 -212.24445 0 1552917 -212.24445 -212.24445 3.0515919e-05 3.0084188e-05 3.5396365e-05 2.6067204e-05 -212.24445 0 Loop time of 20.2727 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 = -212.243284456 -212.244447644 -212.244447644 Force two-norm initial, final = 0.433958 1.6744e-07 Force max component initial, final = 0.335737 1.10933e-07 Final line search alpha, max atom move = 1 1.10933e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.498 | 18.498 | 18.498 | 0.0 | 91.25 Neigh | 0.81369 | 0.81369 | 0.81369 | 0.0 | 4.01 Comm | 0.20479 | 0.20479 | 0.20479 | 0.0 | 1.01 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.01 Other | | 0.7542 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1552917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552917 -212.29186 -212.29186 -21.66253 76.238525 -26.950397 -114.27572 -212.29186 0 1553000 -212.29299 -212.29299 -3.9101094 -4.4171655 -4.7015611 -2.6116017 -212.29299 0 1553100 -212.29302 -212.29302 -0.034877821 -0.069940167 -0.020083079 -0.014610218 -212.29302 0 1553200 -212.29302 -212.29302 0.0014808718 -0.010133381 -0.022678643 0.037254639 -212.29302 0 1553300 -212.29302 -212.29302 -0.002246094 0.017365687 -0.027182523 0.0030785532 -212.29302 0 1553400 -212.29302 -212.29302 0.00018515832 0.0035131586 -0.0025520292 -0.0004056545 -212.29302 0 1553500 -212.29302 -212.29302 0.00040508182 0.00024232909 0.00016455199 0.0008083644 -212.29302 0 1553600 -212.29302 -212.29302 -0.00018069683 -0.00032518704 -0.00047741831 0.00026051486 -212.29302 0 1553677 -212.29302 -212.29302 7.0132101e-09 -4.0632008e-08 6.7439015e-08 -5.7673774e-09 -212.29302 0 Loop time of 23.9568 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.291858922 -212.293022921 -212.293022921 Force two-norm initial, final = 0.445134 8.18933e-09 Force max component initial, final = 0.358086 1.96628e-09 Final line search alpha, max atom move = 0.5 9.83138e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 91.13 Neigh | 0.76567 | 0.76567 | 0.76567 | 0.0 | 3.20 Comm | 0.2387 | 0.2387 | 0.2387 | 0.0 | 1.00 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.01 Other | | 1.119 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1553677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553677 -212.33552 -212.33552 -19.794407 72.044547 -26.395438 -105.03233 -212.33552 0 1553700 -212.33636 -212.33636 -4.5387155 -6.9275916 1.3523287 -8.0408836 -212.33636 0 1553800 -212.33648 -212.33648 0.68710829 0.88644577 -1.4320013 2.6068804 -212.33648 0 1553900 -212.33648 -212.33648 -0.062550189 0.20793255 -0.0025462671 -0.39303685 -212.33648 0 1554000 -212.33648 -212.33648 -0.0028885655 -0.021191822 0.0014548831 0.011071242 -212.33648 0 1554100 -212.33648 -212.33648 1.5501789e-05 2.4836242e-05 -2.1026619e-06 2.3771786e-05 -212.33648 0 1554101 -212.33648 -212.33648 1.5501789e-05 2.4836242e-05 -2.1026619e-06 2.3771786e-05 -212.33648 0 Loop time of 13.5157 on 1 procs for 424 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 = -212.335519075 -212.336483179 -212.336483179 Force two-norm initial, final = 0.413133 7.28726e-07 Force max component initial, final = 0.329072 1.35409e-07 Final line search alpha, max atom move = 0.5 6.77045e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.165 | 12.165 | 12.165 | 0.0 | 90.01 Neigh | 0.58809 | 0.58809 | 0.58809 | 0.0 | 4.35 Comm | 0.21016 | 0.21016 | 0.21016 | 0.0 | 1.55 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.5509 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1554101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554101 -212.36995 -212.36995 -14.214922 61.621528 -23.667924 -80.598369 -212.36995 0 1554200 -212.37055 -212.37055 -0.41535835 -0.58470218 -0.34314809 -0.31822479 -212.37055 0 1554300 -212.37056 -212.37056 -0.093815188 -0.20303904 -0.16098072 0.082574195 -212.37056 0 1554400 -212.37056 -212.37056 -0.10821082 -0.26086517 -0.081083208 0.017315929 -212.37056 0 1554500 -212.37056 -212.37056 0.020414995 0.011773416 0.01308641 0.036385159 -212.37056 0 1554600 -212.37056 -212.37056 -0.0045427469 -0.0048923187 -0.0035526303 -0.0051832917 -212.37056 0 1554700 -212.37056 -212.37056 0.0008857056 0.00059333177 0.0012719586 0.00079182643 -212.37056 0 1554800 -212.37056 -212.37056 -4.2555457e-06 -7.8045139e-06 -1.299241e-06 -3.662882e-06 -212.37056 0 1554900 -212.37056 -212.37056 1.0997742e-08 1.4590961e-08 1.3332583e-08 5.0696806e-09 -212.37056 0 1555000 -212.37056 -212.37056 -1.0840291e-09 -2.971308e-10 -3.0560771e-09 1.0112064e-10 -212.37056 0 1555100 -212.37056 -212.37056 2.7871984e-10 1.1587167e-09 5.2445779e-11 -3.7500299e-10 -212.37056 0 1555200 -212.37056 -212.37056 5.2606263e-10 -2.9136251e-10 4.688296e-10 1.4007208e-09 -212.37056 0 1555267 -212.37056 -212.37056 -2.1730069e-10 -6.6343541e-10 -2.0837186e-10 2.1990522e-10 -212.37056 0 Loop time of 35.8703 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.369946131 -212.370556215 -212.370556215 Force two-norm initial, final = 0.330732 2.5379e-12 Force max component initial, final = 0.252485 2.0775e-12 Final line search alpha, max atom move = 1 2.0775e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.27 | 33.27 | 33.27 | 0.0 | 92.75 Neigh | 0.35764 | 0.35764 | 0.35764 | 0.0 | 1.00 Comm | 0.54939 | 0.54939 | 0.54939 | 0.0 | 1.53 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.002573 | 0.002573 | 0.002573 | 0.0 | 0.01 Other | | 1.69 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1555267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555267 -212.39124 -212.39124 -9.0895967 44.380724 -19.03554 -52.613974 -212.39124 0 1555300 -212.39146 -212.39146 -14.925005 -8.546298 -13.89539 -22.333328 -212.39146 0 1555400 -212.39149 -212.39149 0.36185095 0.23338235 0.566984 0.28518652 -212.39149 0 1555500 -212.39149 -212.39149 0.00015333884 -0.34898961 0.11428242 0.23516721 -212.39149 0 1555600 -212.39149 -212.39149 0.043428129 -0.06559934 0.14354303 0.052340699 -212.39149 0 1555700 -212.39149 -212.39149 0.023325197 0.027411508 0.0025452084 0.040018874 -212.39149 0 1555800 -212.39149 -212.39149 0.0017333579 -0.0073534142 -0.0061327306 0.018686218 -212.39149 0 1555900 -212.39149 -212.39149 0.0036840263 0.0057588396 0.0070715463 -0.001778307 -212.39149 0 1556000 -212.39149 -212.39149 0.0010525903 -0.0029740642 -0.0038450367 0.0099768716 -212.39149 0 1556100 -212.39149 -212.39149 -0.0041477282 -0.0048819655 -0.0046405108 -0.0029207083 -212.39149 0 1556200 -212.39149 -212.39149 3.6118332e-05 0.00042348339 0.00039611136 -0.00071123975 -212.39149 0 1556300 -212.39149 -212.39149 0.004772951 0.0040427523 0.0044551048 0.0058209959 -212.39149 0 1556379 -212.39149 -212.39149 -4.4247323e-07 6.0529001e-06 6.6165425e-06 -1.3996862e-05 -212.39149 0 Loop time of 34.1088 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.391237724 -212.391487249 -212.391487249 Force two-norm initial, final = 0.22622 2.08913e-07 Force max component initial, final = 0.164804 4.38468e-08 Final line search alpha, max atom move = 0.5 2.19234e-08 Iterations, force evaluations = 1112 2223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.538 | 31.538 | 31.538 | 0.0 | 92.46 Neigh | 0.56099 | 0.56099 | 0.56099 | 0.0 | 1.64 Comm | 0.52022 | 0.52022 | 0.52022 | 0.0 | 1.53 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.01 Other | | 1.487 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1556379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556379 -212.39653 -212.39653 -0.52367856 23.66825 -13.344054 -11.895231 -212.39653 0 1556400 -212.39656 -212.39656 -1.5936995 -0.53706772 -1.3852917 -2.8587392 -212.39656 0 1556500 -212.39656 -212.39656 -0.34543942 0.31529141 -0.49301798 -0.85859168 -212.39656 0 1556600 -212.39656 -212.39656 -0.020631773 0.37536411 -0.0010710396 -0.43618839 -212.39656 0 1556700 -212.39656 -212.39656 -0.26924911 -0.23060371 -0.16038548 -0.41675814 -212.39656 0 1556800 -212.39656 -212.39656 -0.0060898894 0.069134154 -0.082923077 -0.0044807445 -212.39656 0 1556900 -212.39656 -212.39656 -0.024260229 -0.031811831 -0.032281346 -0.0086875102 -212.39656 0 1557000 -212.39656 -212.39656 -0.00080543141 0.00079803847 -0.0030577008 -0.00015663195 -212.39656 0 1557100 -212.39656 -212.39656 6.3700907e-05 4.1230115e-05 2.2353342e-05 0.00012751926 -212.39656 0 1557200 -212.39656 -212.39656 1.6543409e-06 1.6209498e-06 1.552407e-06 1.789666e-06 -212.39656 0 1557300 -212.39656 -212.39656 -8.4938635e-09 9.6067519e-09 -2.1833075e-08 -1.3255267e-08 -212.39656 0 1557360 -212.39656 -212.39656 -4.2470024e-09 -8.0234332e-09 -4.0158037e-10 -4.3159938e-09 -212.39656 0 Loop time of 29.8176 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396534139 -212.396563191 -212.396563191 Force two-norm initial, final = 0.0935458 3.04068e-11 Force max component initial, final = 0.0741321 2.51277e-11 Final line search alpha, max atom move = 1 2.51277e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.147 | 28.147 | 28.147 | 0.0 | 94.40 Neigh | 0.0057971 | 0.0057971 | 0.0057971 | 0.0 | 0.02 Comm | 0.42889 | 0.42889 | 0.42889 | 0.0 | 1.44 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.01 Other | | 1.233 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1557360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557360 -212.38447 -212.38447 5.9861654 -0.94465647 -10.791326 29.694479 -212.38447 0 1557400 -212.38455 -212.38455 0.098546326 0.38777895 0.058191886 -0.15033185 -212.38455 0 1557500 -212.38456 -212.38456 -0.095992899 0.20641769 -0.023201922 -0.47119447 -212.38456 0 1557600 -212.38456 -212.38456 -0.38375297 -0.7904849 0.54507349 -0.90584749 -212.38456 0 1557700 -212.38457 -212.38457 -0.085939184 -0.53995152 0.35511452 -0.072980554 -212.38457 0 1557800 -212.38457 -212.38457 -0.0085179148 -0.0061848084 -0.027310673 0.0079417367 -212.38457 0 1557900 -212.38457 -212.38457 -0.0017092387 -0.0060514502 0.0047525847 -0.0038288505 -212.38457 0 1558000 -212.38457 -212.38457 -5.4393747e-05 3.3242084e-06 -1.979881e-05 -0.00014670664 -212.38457 0 1558100 -212.38457 -212.38457 -6.953769e-08 -5.6944345e-06 1.7702861e-05 -1.221704e-05 -212.38457 0 1558127 -212.38457 -212.38457 6.1550137e-08 4.1169e-08 1.1206008e-07 3.1421332e-08 -212.38457 0 Loop time of 23.5032 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.384470212 -212.384565196 -212.384565196 Force two-norm initial, final = 0.101097 8.85571e-09 Force max component initial, final = 0.0930066 1.91643e-09 Final line search alpha, max atom move = 0.5 9.58213e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.126 | 22.126 | 22.126 | 0.0 | 94.14 Neigh | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.69 Comm | 0.25255 | 0.25255 | 0.25255 | 0.0 | 1.07 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.01 Other | | 0.9608 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1558127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558127 -212.35594 -212.35594 11.404277 -26.810132 -5.192655 66.215619 -212.35594 0 1558200 -212.35633 -212.35633 -0.6508766 0.65124597 -1.1079944 -1.4958814 -212.35633 0 1558300 -212.35634 -212.35634 -0.23944305 -0.58409956 0.40973633 -0.54396591 -212.35634 0 1558400 -212.35634 -212.35634 -0.10585786 0.034146701 -0.44022707 0.088506787 -212.35634 0 1558500 -212.35634 -212.35634 -0.075011237 -0.093127841 0.012511521 -0.14441739 -212.35634 0 1558600 -212.35634 -212.35634 -0.042532725 -0.073706938 0.054350248 -0.10824149 -212.35634 0 1558700 -212.35634 -212.35634 -0.063177345 -0.056567397 -0.079809337 -0.053155302 -212.35634 0 1558800 -212.35634 -212.35634 -0.029591151 -0.017221365 -0.040596792 -0.030955296 -212.35634 0 1558900 -212.35634 -212.35634 0.0001241338 0.00034087132 -0.00026309592 0.000294626 -212.35634 0 1559000 -212.35634 -212.35634 0.00019571013 0.00020279608 0.00023397547 0.00015035885 -212.35634 0 1559100 -212.35634 -212.35634 6.3724138e-06 -1.0364224e-05 3.9674369e-05 -1.0192903e-05 -212.35634 0 1559200 -212.35634 -212.35634 8.7708476e-08 5.2997087e-08 5.0281802e-07 -2.9268968e-07 -212.35634 0 1559300 -212.35634 -212.35634 -1.294791e-09 3.181898e-09 2.309075e-10 -7.2971783e-09 -212.35634 0 1559400 -212.35634 -212.35634 1.0227138e-09 -2.40834e-10 1.9594902e-09 1.3494853e-09 -212.35634 0 1559500 -212.35634 -212.35634 -1.052805e-09 -8.5349693e-10 -1.783494e-09 -5.2142391e-10 -212.35634 0 1559551 -212.35634 -212.35634 9.27858e-11 3.7067503e-10 1.4209161e-10 -2.3440924e-10 -212.35634 0 Loop time of 43.5193 on 1 procs for 1424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.355942261 -212.356341531 -212.356341531 Force two-norm initial, final = 0.228927 1.85674e-12 Force max component initial, final = 0.207404 1.16128e-12 Final line search alpha, max atom move = 1 1.16128e-12 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.653 | 40.653 | 40.653 | 0.0 | 93.41 Neigh | 0.52875 | 0.52875 | 0.52875 | 0.0 | 1.21 Comm | 0.62931 | 0.62931 | 0.62931 | 0.0 | 1.45 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0031047 | 0.0031047 | 0.0031047 | 0.0 | 0.01 Other | | 1.704 | | | 3.92 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: 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 = 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 : 1559551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559551 -212.31341 -212.31341 21.831873 -43.993411 -0.018364689 109.50739 -212.31341 0 1559600 -212.3143 -212.3143 -2.7515695 2.3014612 -6.1791127 -4.377057 -212.3143 0 1559700 -212.31434 -212.31434 -0.02654674 -0.00064795677 0.10562959 -0.18462186 -212.31434 0 1559800 -212.31434 -212.31434 0.036446109 0.04081874 -0.05885436 0.12737395 -212.31434 0 1559900 -212.31434 -212.31434 -0.063801219 -0.049933441 -0.2031258 0.061655585 -212.31434 0 1560000 -212.31434 -212.31434 0.0021346926 -0.00084807017 0.0052057567 0.0020463912 -212.31434 0 1560100 -212.31434 -212.31434 2.724253e-05 2.5857867e-05 1.2166298e-05 4.3703425e-05 -212.31434 0 1560200 -212.31434 -212.31434 2.4707847e-07 -3.3922654e-07 -2.3044596e-08 1.1035065e-06 -212.31434 0 1560300 -212.31434 -212.31434 -7.2387345e-08 -7.3369759e-08 -4.5513856e-08 -9.8278419e-08 -212.31434 0 1560336 -212.31434 -212.31434 5.4000052e-10 2.74069e-10 5.3086967e-10 8.150629e-10 -212.31434 0 Loop time of 24.4277 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 = -212.313409618 -212.314339624 -212.314339624 Force two-norm initial, final = 0.375959 1.08509e-11 Force max component initial, final = 0.34303 2.55275e-12 Final line search alpha, max atom move = 1 2.55275e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.446 | 22.446 | 22.446 | 0.0 | 91.89 Neigh | 0.51982 | 0.51982 | 0.51982 | 0.0 | 2.13 Comm | 0.3554 | 0.3554 | 0.3554 | 0.0 | 1.45 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 1.105 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560336 -212.26085 -212.26085 23.329959 -60.414314 2.6495919 127.7546 -212.26085 0 1560400 -212.26216 -212.26216 -1.2894997 2.1433062 -7.2639751 1.2521698 -212.26216 0 1560500 -212.26222 -212.26222 0.014328562 0.034397389 0.26204284 -0.25345455 -212.26222 0 1560600 -212.26222 -212.26222 -0.053866049 -0.027498127 -0.071782498 -0.062317524 -212.26222 0 1560700 -212.26222 -212.26222 -0.00014171282 -0.030778867 0.07150812 -0.041154392 -212.26222 0 1560800 -212.26222 -212.26222 0.00059351231 0.00049320571 0.0038845397 -0.0025972085 -212.26222 0 1560900 -212.26222 -212.26222 9.85553e-05 -0.00035215145 7.4898558e-05 0.00057291879 -212.26222 0 1561000 -212.26222 -212.26222 2.6737988e-05 -3.1901126e-05 0.00015120855 -3.9093462e-05 -212.26222 0 1561100 -212.26222 -212.26222 -2.9895828e-05 1.7755154e-07 -0.00010174639 1.1881353e-05 -212.26222 0 1561200 -212.26222 -212.26222 5.4176627e-06 2.5878184e-05 -2.5672273e-05 1.6047077e-05 -212.26222 0 1561300 -212.26222 -212.26222 3.5384424e-07 2.3473261e-07 5.2449493e-07 3.0230518e-07 -212.26222 0 1561301 -212.26222 -212.26222 -4.5282009e-07 -8.8340857e-07 1.9430797e-07 -6.6935967e-07 -212.26222 0 Loop time of 30.1836 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 = -212.260852024 -212.262220028 -212.262220028 Force two-norm initial, final = 0.450891 3.92793e-09 Force max component initial, final = 0.400245 2.76882e-09 Final line search alpha, max atom move = 1 2.76882e-09 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.834 | 27.834 | 27.834 | 0.0 | 92.21 Neigh | 0.58619 | 0.58619 | 0.58619 | 0.0 | 1.94 Comm | 0.53895 | 0.53895 | 0.53895 | 0.0 | 1.79 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.01 Other | | 1.222 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1561301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561301 -212.2025 -212.2025 24.991604 -72.581019 7.1595651 140.39627 -212.2025 0 1561400 -212.20416 -212.20416 0.47498477 -3.1830658 -2.9437718 7.5517919 -212.20416 0 1561500 -212.20417 -212.20417 0.1736646 0.11068717 -0.33691257 0.74721919 -212.20417 0 1561600 -212.20417 -212.20417 0.061039165 -0.21722394 -0.19112298 0.59146442 -212.20417 0 1561700 -212.20417 -212.20417 -0.42070722 -0.99553461 -0.35128581 0.084698743 -212.20417 0 1561800 -212.20417 -212.20417 0.0026045286 -0.015610778 0.018860659 0.0045637046 -212.20417 0 1561900 -212.20417 -212.20417 -0.0043017849 -0.0017814003 -0.0080764867 -0.0030474678 -212.20417 0 1562000 -212.20417 -212.20417 -0.0002010759 -5.9010395e-05 -0.00031599117 -0.00022822612 -212.20417 0 1562100 -212.20417 -212.20417 1.3542022e-07 1.1980564e-06 -1.2965137e-06 5.0471796e-07 -212.20417 0 1562200 -212.20417 -212.20417 -3.4036956e-08 1.7451958e-07 -3.6506795e-07 8.8437503e-08 -212.20417 0 1562300 -212.20417 -212.20417 3.1164144e-09 1.7656937e-08 -2.5874877e-08 1.7567183e-08 -212.20417 0 1562400 -212.20417 -212.20417 -1.2292206e-08 -1.4823423e-08 -1.0803508e-08 -1.1249686e-08 -212.20417 0 1562500 -212.20417 -212.20417 -3.0447126e-09 -1.8807212e-09 -4.0770677e-09 -3.1763487e-09 -212.20417 0 1562600 -212.20417 -212.20417 4.0255251e-10 -3.3106044e-10 1.0683801e-09 4.7033791e-10 -212.20417 0 1562673 -212.20417 -212.20417 -1.6609337e-10 -3.8326664e-10 -8.5963475e-10 7.4462128e-10 -212.20417 0 Loop time of 42.3049 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 = -212.202500224 -212.204171448 -212.204171448 Force two-norm initial, final = 0.504729 4.43068e-12 Force max component initial, final = 0.43992 2.69379e-12 Final line search alpha, max atom move = 1 2.69379e-12 Iterations, force evaluations = 1372 2743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.027 | 39.027 | 39.027 | 0.0 | 92.25 Neigh | 0.8265 | 0.8265 | 0.8265 | 0.0 | 1.95 Comm | 0.62525 | 0.62525 | 0.62525 | 0.0 | 1.48 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.0031328 | 0.0031328 | 0.0031328 | 0.0 | 0.01 Other | | 1.822 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562673 -212.14254 -212.14254 23.293658 -81.697208 9.3013118 142.27687 -212.14254 0 1562700 -212.14406 -212.14406 -3.0225038 -2.9894493 2.1445521 -8.2226144 -212.14406 0 1562800 -212.14427 -212.14427 -2.4739847 -1.1827724 -2.9466061 -3.2925757 -212.14427 0 1562900 -212.14428 -212.14428 0.21005059 0.030598903 -0.2987818 0.89833466 -212.14428 0 1563000 -212.14428 -212.14428 -0.11136854 -0.099151744 -0.42647426 0.19152037 -212.14428 0 1563100 -212.14428 -212.14428 0.023317138 0.02764239 0.013251714 0.02905731 -212.14428 0 1563200 -212.14428 -212.14428 -0.00029858602 -0.0052100637 0.0060363282 -0.0017220226 -212.14428 0 1563300 -212.14428 -212.14428 -0.0016128907 0.0011051906 -0.0086359793 0.0026921167 -212.14428 0 1563400 -212.14428 -212.14428 0.00035370336 0.00047342012 0.00046001433 0.00012767564 -212.14428 0 1563457 -212.14428 -212.14428 4.2223056e-08 -2.8359949e-07 -7.5463333e-07 1.164902e-06 -212.14428 0 Loop time of 24.5703 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.142543662 -212.144280611 -212.144280611 Force two-norm initial, final = 0.524227 3.29301e-08 Force max component initial, final = 0.445891 8.673e-09 Final line search alpha, max atom move = 0.5 4.3365e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.623 | 22.623 | 22.623 | 0.0 | 92.08 Neigh | 0.56936 | 0.56936 | 0.56936 | 0.0 | 2.32 Comm | 0.50854 | 0.50854 | 0.50854 | 0.0 | 2.07 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 0.01 Other | | 0.8671 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 89 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 : 1563457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563457 -212.08471 -212.08471 23.737628 -79.259214 9.3387652 141.13333 -212.08471 0 1563500 -212.08621 -212.08621 -0.086355359 -2.18963 -3.453767 5.3843309 -212.08621 0 1563600 -212.08634 -212.08634 -0.46382133 -0.85561053 -0.54453569 0.0086822242 -212.08634 0 1563700 -212.08635 -212.08635 -0.19954944 -0.5456421 0.15328011 -0.20628632 -212.08635 0 1563800 -212.08635 -212.08635 -0.024817532 0.028455246 -0.031283287 -0.071624556 -212.08635 0 1563900 -212.08635 -212.08635 -0.016754855 -0.017466159 -0.01483436 -0.017964045 -212.08635 0 1564000 -212.08635 -212.08635 -0.00081450769 -0.0010157212 -0.0007002123 -0.0007275896 -212.08635 0 1564100 -212.08635 -212.08635 -5.1231399e-05 -0.0001255896 3.576952e-05 -6.3874117e-05 -212.08635 0 1564200 -212.08635 -212.08635 2.6354426e-06 -1.6972206e-06 6.9952521e-06 2.6082964e-06 -212.08635 0 1564300 -212.08635 -212.08635 -1.3311459e-09 -2.2385507e-09 -1.4109427e-09 -3.4394423e-10 -212.08635 0 1564400 -212.08635 -212.08635 4.0476214e-10 8.2488507e-10 -1.2678076e-09 1.6572089e-09 -212.08635 0 1564415 -212.08635 -212.08635 -3.6276334e-10 -2.2738976e-10 -2.4807435e-10 -6.1282592e-10 -212.08635 0 Loop time of 29.7862 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.084713896 -212.086347158 -212.086347158 Force two-norm initial, final = 0.517034 2.58414e-12 Force max component initial, final = 0.442385 1.92057e-12 Final line search alpha, max atom move = 1 1.92057e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.175 | 27.175 | 27.175 | 0.0 | 91.23 Neigh | 0.55852 | 0.55852 | 0.55852 | 0.0 | 1.88 Comm | 0.70254 | 0.70254 | 0.70254 | 0.0 | 2.36 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.042857 | 0.042857 | 0.042857 | 0.0 | 0.14 Other | | 1.307 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1564415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564415 -212.03206 -212.03206 21.225641 -76.206216 10.576978 129.30616 -212.03206 0 1564500 -212.03336 -212.03336 -2.6224298 -1.5508762 -6.2360549 -0.080358362 -212.03336 0 1564600 -212.03341 -212.03341 -0.12224787 1.4482718 -0.74357102 -1.0714443 -212.03341 0 1564700 -212.03341 -212.03341 0.35273483 1.0894579 -0.12379989 0.092546456 -212.03341 0 1564800 -212.03341 -212.03341 -0.0075977391 0.0077010449 -0.091371322 0.06087706 -212.03341 0 1564900 -212.03341 -212.03341 0.010993839 0.015406904 0.006772817 0.010801797 -212.03341 0 1565000 -212.03341 -212.03341 0.0076192015 0.033729934 -0.0050853157 -0.0057870135 -212.03341 0 1565100 -212.03341 -212.03341 0.0040521951 0.0052719342 4.868017e-05 0.0068359709 -212.03341 0 1565200 -212.03341 -212.03341 -0.0015120868 -0.0011203007 -0.0014952188 -0.0019207407 -212.03341 0 1565300 -212.03341 -212.03341 -8.4369292e-06 -9.0048021e-05 7.8415417e-05 -1.3678184e-05 -212.03341 0 1565400 -212.03341 -212.03341 2.8248882e-09 -1.3108535e-08 -9.3684914e-09 3.0951691e-08 -212.03341 0 1565500 -212.03341 -212.03341 7.6527608e-11 2.0723962e-10 -1.4512667e-09 1.4736099e-09 -212.03341 0 1565539 -212.03341 -212.03341 -5.7559483e-10 1.1092015e-10 -5.2680508e-10 -1.3108996e-09 -212.03341 0 Loop time of 35.3651 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.032062434 -212.03340927 -212.03340927 Force two-norm initial, final = 0.479665 9.9752e-12 Force max component initial, final = 0.405386 4.10916e-12 Final line search alpha, max atom move = 1 4.10916e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.769 | 31.769 | 31.769 | 0.0 | 89.83 Neigh | 1.3622 | 1.3622 | 1.3622 | 0.0 | 3.85 Comm | 0.55284 | 0.55284 | 0.55284 | 0.0 | 1.56 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.06 Modify | 0.043278 | 0.043278 | 0.043278 | 0.0 | 0.12 Other | | 1.617 | | | 4.57 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: 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 = 154 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 : 1565539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565539 -211.98699 -211.98699 20.983773 -63.090412 9.5077702 116.53396 -211.98699 0 1565600 -211.98798 -211.98798 -0.28586781 0.26479161 -0.93973916 -0.18265587 -211.98798 0 1565700 -211.98801 -211.98801 -0.019910852 0.62906244 -0.37128332 -0.31751168 -211.98801 0 1565800 -211.98801 -211.98801 -0.34355129 -0.093670404 -0.25319197 -0.6837915 -211.98801 0 1565900 -211.98802 -211.98802 -0.40379902 -0.2848381 -0.7450833 -0.18147566 -211.98802 0 1566000 -211.98802 -211.98802 -0.030181534 0.040410856 -0.0093078995 -0.12164756 -211.98802 0 1566100 -211.98802 -211.98802 -0.0049990744 -0.0021729533 0.0021215444 -0.014945814 -211.98802 0 1566200 -211.98802 -211.98802 -0.0015493228 -0.0039000153 -0.0029597705 0.0022118175 -211.98802 0 1566300 -211.98802 -211.98802 -4.6010093e-06 0.00030073645 -0.00017944257 -0.00013509691 -211.98802 0 1566400 -211.98802 -211.98802 -2.0726667e-09 9.1469739e-09 -3.1439136e-09 -1.222106e-08 -211.98802 0 1566500 -211.98802 -211.98802 1.6049061e-08 1.1555345e-08 2.4983001e-08 1.1608838e-08 -211.98802 0 1566600 -211.98802 -211.98802 1.8327128e-09 7.5597006e-09 -3.1308263e-09 1.069264e-09 -211.98802 0 1566700 -211.98802 -211.98802 3.9597184e-09 5.3440964e-09 1.7526499e-09 4.7824089e-09 -211.98802 0 1566800 -211.98802 -211.98802 -8.4309056e-10 -6.6164532e-10 -2.3471997e-09 4.7957333e-10 -211.98802 0 1566885 -211.98802 -211.98802 -1.0229738e-10 -3.5457114e-10 -8.8652422e-11 1.3633141e-10 -211.98802 0 Loop time of 41.5656 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.986986818 -211.98801582 -211.98801582 Force two-norm initial, final = 0.423267 1.41377e-12 Force max component initial, final = 0.365404 1.11222e-12 Final line search alpha, max atom move = 1 1.11222e-12 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.744 | 38.744 | 38.744 | 0.0 | 93.21 Neigh | 0.50105 | 0.50105 | 0.50105 | 0.0 | 1.21 Comm | 0.54945 | 0.54945 | 0.54945 | 0.0 | 1.32 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0029666 | 0.0029666 | 0.0029666 | 0.0 | 0.01 Other | | 1.768 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1566885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566885 -211.95141 -211.95141 13.939453 -52.322487 6.6071432 87.533702 -211.95141 0 1566900 -211.95192 -211.95192 -2.0528799 -5.938848 2.4532918 -2.6730834 -211.95192 0 1567000 -211.95202 -211.95202 1.4196102 1.2715962 0.026391038 2.9608433 -211.95202 0 1567100 -211.95203 -211.95203 0.31494456 1.029426 -0.45352948 0.36893719 -211.95203 0 1567200 -211.95203 -211.95203 0.31136968 2.319537 -1.004144 -0.38128402 -211.95203 0 1567300 -211.95203 -211.95203 0.010957227 -0.014005859 0.024262315 0.022615224 -211.95203 0 1567400 -211.95203 -211.95203 -0.0092993356 0.0262033 -0.047166218 -0.0069350889 -211.95203 0 1567500 -211.95203 -211.95203 -0.0077152754 0.025803508 -0.026629008 -0.022320327 -211.95203 0 1567600 -211.95203 -211.95203 0.0011718457 -0.022891645 0.0091374486 0.017269733 -211.95203 0 1567700 -211.95203 -211.95203 -0.0062182508 -0.017280645 -0.00028026141 -0.0010938461 -211.95203 0 1567800 -211.95203 -211.95203 -1.9980056e-05 1.6766803e-06 -1.7085009e-05 -4.4531838e-05 -211.95203 0 1567801 -211.95203 -211.95203 2.6464413e-05 1.7098883e-05 1.9719616e-05 4.2574741e-05 -211.95203 0 Loop time of 28.3395 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 = -211.951412178 -211.952029905 -211.952029905 Force two-norm initial, final = 0.325881 2.1505e-07 Force max component initial, final = 0.274517 1.33507e-07 Final line search alpha, max atom move = 1 1.33507e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.038 | 26.038 | 26.038 | 0.0 | 91.88 Neigh | 0.42992 | 0.42992 | 0.42992 | 0.0 | 1.52 Comm | 0.76956 | 0.76956 | 0.76956 | 0.0 | 2.72 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.018292 | 0.018292 | 0.018292 | 0.0 | 0.06 Other | | 1.084 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 1567801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567801 -211.92645 -211.92645 10.964095 -32.852676 6.0302802 59.714682 -211.92645 0 1567900 -211.92676 -211.92676 -0.9914019 -1.1527248 -1.5523234 -0.26915747 -211.92676 0 1568000 -211.92676 -211.92676 0.12906321 0.21719952 0.05204827 0.11794184 -211.92676 0 1568100 -211.92676 -211.92676 -0.0038190814 -0.042595891 0.19430339 -0.16316474 -211.92676 0 1568200 -211.92676 -211.92676 -0.10113344 -0.14928621 -0.126225 -0.027889109 -211.92676 0 1568300 -211.92676 -211.92676 -0.0029756817 -0.0042733435 -0.00042130182 -0.0042323998 -211.92676 0 1568400 -211.92676 -211.92676 -9.8415332e-06 5.8179486e-05 8.9965868e-06 -9.6700672e-05 -211.92676 0 1568500 -211.92676 -211.92676 0.00012476916 0.00018719783 7.5064194e-05 0.00011204546 -211.92676 0 1568600 -211.92676 -211.92676 -9.7615989e-06 -4.1114775e-05 -3.4541132e-05 4.6371111e-05 -211.92676 0 1568700 -211.92676 -211.92676 1.8134676e-08 2.1555938e-07 1.5192677e-07 -3.1308212e-07 -211.92676 0 1568800 -211.92676 -211.92676 4.1041485e-09 1.366532e-09 3.7880214e-09 7.157892e-09 -211.92676 0 1568900 -211.92676 -211.92676 -1.7791037e-10 8.0779587e-10 -1.30719e-09 -3.4336958e-11 -211.92676 0 1569000 -211.92676 -211.92676 1.6806997e-10 1.8202216e-10 2.1916299e-10 1.0302477e-10 -211.92676 0 1569029 -211.92676 -211.92676 -4.4093763e-10 5.3157141e-10 -6.4677827e-11 -1.7897065e-09 -211.92676 0 Loop time of 37.623 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 = -211.926446969 -211.926759398 -211.926759398 Force two-norm initial, final = 0.218633 5.93485e-12 Force max component initial, final = 0.187296 5.61312e-12 Final line search alpha, max atom move = 1 5.61312e-12 Iterations, force evaluations = 1228 2455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.22 | 35.22 | 35.22 | 0.0 | 93.61 Neigh | 0.38324 | 0.38324 | 0.38324 | 0.0 | 1.02 Comm | 0.42246 | 0.42246 | 0.42246 | 0.0 | 1.12 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.023106 | 0.023106 | 0.023106 | 0.0 | 0.06 Other | | 1.573 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1569029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569029 -211.9128 -211.9128 6.5889624 -18.522123 4.2251424 34.063868 -211.9128 0 1569100 -211.91289 -211.91289 0.61023035 1.0695873 -0.59216421 1.353268 -211.91289 0 1569200 -211.91289 -211.91289 0.073916387 -0.14025169 0.43920758 -0.07720673 -211.91289 0 1569300 -211.91289 -211.91289 -0.054067015 0.030507712 -0.15735066 -0.035358093 -211.91289 0 1569400 -211.91289 -211.91289 -0.032500353 0.035841563 -0.094197963 -0.039144661 -211.91289 0 1569500 -211.91289 -211.91289 -0.00032441243 -0.0008385929 -7.008372e-05 -6.4560668e-05 -211.91289 0 1569600 -211.91289 -211.91289 -0.00063788005 -0.00062148251 -0.0010070455 -0.00028511212 -211.91289 0 1569629 -211.91289 -211.91289 0.00016986193 0.00013652137 0.00010919882 0.0002638656 -211.91289 0 Loop time of 18.4068 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 = -211.9127987 -211.912894624 -211.912894624 Force two-norm initial, final = 0.124585 1.35652e-06 Force max component initial, final = 0.106852 8.27676e-07 Final line search alpha, max atom move = 1 8.27676e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.882 | 16.882 | 16.882 | 0.0 | 91.72 Neigh | 0.29466 | 0.29466 | 0.29466 | 0.0 | 1.60 Comm | 0.22672 | 0.22672 | 0.22672 | 0.0 | 1.23 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 1.002 | | | 5.44 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: 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 = 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 : 1569629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569629 -211.91093 -211.91093 0.79649938 -3.1699312 0.66953302 4.8898964 -211.91093 0 1569700 -211.91094 -211.91094 -0.057100185 -0.084711849 -0.078960322 -0.0076283848 -211.91094 0 1569800 -211.91094 -211.91094 0.018111772 -0.0070173185 0.026267689 0.035084945 -211.91094 0 1569900 -211.91094 -211.91094 0.0044746654 0.0033018334 0.022851006 -0.012728843 -211.91094 0 1570000 -211.91094 -211.91094 0.0012083298 -0.0083646429 -0.0056318354 0.017621468 -211.91094 0 1570100 -211.91094 -211.91094 0.00031211556 0.00056957482 -0.00035525398 0.00072202584 -211.91094 0 1570200 -211.91094 -211.91094 2.547882e-05 4.5201787e-05 -3.1878718e-06 3.4422545e-05 -211.91094 0 1570300 -211.91094 -211.91094 4.7378871e-07 7.7409641e-07 7.8556152e-08 5.6871357e-07 -211.91094 0 1570339 -211.91094 -211.91094 -4.6527698e-08 -5.1157075e-08 -5.046349e-08 -3.7962527e-08 -211.91094 0 Loop time of 21.6338 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 = -211.910929188 -211.910937096 -211.910937096 Force two-norm initial, final = 0.019551 1.0845e-09 Force max component initial, final = 0.0153395 2.50814e-10 Final line search alpha, max atom move = 1 2.50814e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.347 | 20.347 | 20.347 | 0.0 | 94.05 Neigh | 0.045363 | 0.045363 | 0.045363 | 0.0 | 0.21 Comm | 0.27052 | 0.27052 | 0.27052 | 0.0 | 1.25 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.10 Other | | 0.9492 | | | 4.39 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: 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 : 1570339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570339 -211.92089 -211.92089 -5.3575847 9.3051705 -1.5917558 -23.786169 -211.92089 0 1570400 -211.92094 -211.92094 0.95051811 1.7236474 0.6647005 0.46320642 -211.92094 0 1570500 -211.92094 -211.92094 0.091964235 0.5578322 -0.29048114 0.0085416468 -211.92094 0 1570600 -211.92094 -211.92094 -0.033547222 -0.2641039 -0.28457626 0.4480385 -211.92094 0 1570700 -211.92094 -211.92094 -0.070205761 -0.038024123 0.016194302 -0.18878746 -211.92094 0 1570800 -211.92094 -211.92094 -0.012660236 -0.021097207 -0.0053089248 -0.011574577 -211.92094 0 1570900 -211.92094 -211.92094 -0.00039108568 -0.0015564995 0.00052551385 -0.00014227136 -211.92094 0 1570935 -211.92094 -211.92094 0.00058334539 0.00051852052 -0.002490955 0.0037224707 -211.92094 0 Loop time of 18.3048 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.920890521 -211.920941172 -211.920941172 Force two-norm initial, final = 0.0820219 1.42503e-05 Force max component initial, final = 0.0746172 1.16775e-05 Final line search alpha, max atom move = 1 1.16775e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.125 | 17.125 | 17.125 | 0.0 | 93.55 Neigh | 0.18762 | 0.18762 | 0.18762 | 0.0 | 1.02 Comm | 0.41817 | 0.41817 | 0.41817 | 0.0 | 2.28 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.01 Other | | 0.5728 | | | 3.13 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: 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 = 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 : 1570935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570935 -211.94231 -211.94231 -7.3424899 30.145783 -3.0975962 -49.075656 -211.94231 0 1571000 -211.94251 -211.94251 -1.0021344 0.94773836 -3.4693729 -0.48476856 -211.94251 0 1571100 -211.94252 -211.94252 -0.034061528 -0.20924791 0.97818342 -0.8711201 -211.94252 0 1571200 -211.94252 -211.94252 -0.20372916 -0.18819543 0.23760621 -0.66059825 -211.94252 0 1571300 -211.94253 -211.94253 -0.16701032 -0.65539413 0.34078646 -0.18642331 -211.94253 0 1571400 -211.94253 -211.94253 -0.034361392 0.0094492664 -0.073392709 -0.039140734 -211.94253 0 1571500 -211.94253 -211.94253 -0.027794756 -0.036618208 -0.029195229 -0.017570832 -211.94253 0 1571600 -211.94253 -211.94253 0.0004340425 -0.0021487855 0.0035982022 -0.00014728917 -211.94253 0 1571700 -211.94253 -211.94253 -1.2348573e-06 3.9839577e-06 -9.621742e-06 1.9332123e-06 -211.94253 0 1571800 -211.94253 -211.94253 -7.5594423e-08 -1.193937e-07 -3.3982533e-08 -7.3407039e-08 -211.94253 0 1571820 -211.94253 -211.94253 2.84e-08 -7.7778924e-09 6.7775174e-08 2.520272e-08 -211.94253 0 Loop time of 27.1372 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 = -211.942313584 -211.942525424 -211.942525424 Force two-norm initial, final = 0.184184 2.29028e-10 Force max component initial, final = 0.153944 2.12596e-10 Final line search alpha, max atom move = 1 2.12596e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.486 | 25.486 | 25.486 | 0.0 | 93.92 Neigh | 0.20762 | 0.20762 | 0.20762 | 0.0 | 0.77 Comm | 0.46609 | 0.46609 | 0.46609 | 0.0 | 1.72 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0019836 | 0.0019836 | 0.0019836 | 0.0 | 0.01 Other | | 0.9751 | | | 3.59 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: 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 = 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 : 1571820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571820 -211.97455 -211.97455 -13.648586 42.578411 -5.476693 -78.047475 -211.97455 0 1571900 -211.97504 -211.97504 -5.5421521 -9.8930689 -3.491875 -3.2415123 -211.97504 0 1572000 -211.97505 -211.97505 0.022508381 0.11972533 -0.13784903 0.085648841 -211.97505 0 1572100 -211.97505 -211.97505 0.0022934881 0.070371173 0.0057298093 -0.069220518 -211.97505 0 1572200 -211.97505 -211.97505 0.0057721292 -0.00010428465 -0.014419697 0.03184037 -211.97505 0 1572300 -211.97505 -211.97505 -2.9368434e-05 -0.00086390529 -0.00083522791 0.0016110279 -211.97505 0 1572400 -211.97505 -211.97505 -6.2929309e-06 -5.0479022e-05 6.1255936e-05 -2.9655706e-05 -211.97505 0 1572500 -211.97505 -211.97505 -1.8374583e-06 1.7337534e-05 -4.5401022e-06 -1.8309806e-05 -211.97505 0 1572543 -211.97505 -211.97505 7.35908e-07 2.6551545e-07 1.1533318e-06 7.8887675e-07 -211.97505 0 Loop time of 22.3737 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.974550007 -211.975050082 -211.975050082 Force two-norm initial, final = 0.284126 4.74681e-08 Force max component initial, final = 0.244809 1.36385e-08 Final line search alpha, max atom move = 0.5 6.81923e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.41 | 20.41 | 20.41 | 0.0 | 91.22 Neigh | 0.48442 | 0.48442 | 0.48442 | 0.0 | 2.17 Comm | 0.3537 | 0.3537 | 0.3537 | 0.0 | 1.58 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.01 Other | | 1.124 | | | 5.02 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: 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 = 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 : 1572543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572543 -212.01655 -212.01655 -18.212536 55.565917 -8.710289 -101.49324 -212.01655 0 1572600 -212.01734 -212.01734 0.33131981 1.7499342 0.74671588 -1.5026906 -212.01734 0 1572700 -212.01739 -212.01739 -7.6729065 -8.1512807 -8.9893112 -5.8781277 -212.01739 0 1572800 -212.01741 -212.01741 0.1358585 0.20008761 0.084284583 0.1232033 -212.01741 0 1572900 -212.01741 -212.01741 0.20857687 0.18435836 0.21706761 0.22430465 -212.01741 0 1573000 -212.01741 -212.01741 -0.027294327 -0.12911494 -0.020122926 0.067354889 -212.01741 0 1573100 -212.01741 -212.01741 -0.040741854 -0.048999422 -0.043553531 -0.029672608 -212.01741 0 1573200 -212.01741 -212.01741 -0.026913018 -0.037127639 -0.048414877 0.0048034634 -212.01741 0 1573300 -212.01741 -212.01741 0.0035300972 0.004872702 0.0050324278 0.00068516187 -212.01741 0 1573400 -212.01741 -212.01741 -0.00014778205 -0.00092746108 0.0001807717 0.00030334324 -212.01741 0 1573500 -212.01741 -212.01741 -0.00059527958 0.0008384503 -0.00063361311 -0.0019906759 -212.01741 0 1573600 -212.01741 -212.01741 -0.00036181238 -0.00049953008 -0.00054737988 -3.8527187e-05 -212.01741 0 1573700 -212.01741 -212.01741 -4.4488655e-06 5.7088659e-05 -3.7793126e-05 -3.264213e-05 -212.01741 0 1573737 -212.01741 -212.01741 2.4423944e-08 7.0784201e-07 1.849066e-06 -2.4836362e-06 -212.01741 0 Loop time of 37.0771 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.016548852 -212.017408325 -212.017408325 Force two-norm initial, final = 0.370014 1.02235e-08 Force max component initial, final = 0.318313 7.79027e-09 Final line search alpha, max atom move = 1 7.79027e-09 Iterations, force evaluations = 1194 2387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.21 | 34.21 | 34.21 | 0.0 | 92.27 Neigh | 0.74208 | 0.74208 | 0.74208 | 0.0 | 2.00 Comm | 0.47608 | 0.47608 | 0.47608 | 0.0 | 1.28 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.0025873 | 0.0025873 | 0.0025873 | 0.0 | 0.01 Other | | 1.646 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1573737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573737 -212.06671 -212.06671 -18.444987 68.395457 -8.9527656 -114.77765 -212.06671 0 1573800 -212.06786 -212.06786 1.061112 -2.4999585 1.4759979 4.2072966 -212.06786 0 1573900 -212.0679 -212.0679 0.55466418 -0.3482055 1.0221584 0.99003959 -212.0679 0 1574000 -212.0679 -212.0679 -0.12244868 -0.092071683 0.29772554 -0.57299991 -212.0679 0 1574100 -212.0679 -212.0679 0.34163131 0.38590464 1.9643158 -1.3253264 -212.0679 0 1574200 -212.0679 -212.0679 -0.060133768 -0.14224559 -0.086335949 0.048180231 -212.0679 0 1574300 -212.0679 -212.0679 -0.074623907 -0.0059345071 -0.095290822 -0.12264639 -212.0679 0 1574400 -212.0679 -212.0679 -0.013082333 -0.014695145 -0.025366032 0.00081417642 -212.0679 0 1574500 -212.0679 -212.0679 0.00027203568 0.00082210416 0.00099362261 -0.00099961973 -212.0679 0 1574600 -212.0679 -212.0679 0.00056506199 0.00082336555 0.00068674535 0.00018507508 -212.0679 0 1574700 -212.0679 -212.0679 5.6436393e-06 5.7190802e-06 6.3186461e-06 4.8931915e-06 -212.0679 0 1574800 -212.0679 -212.0679 -3.1494507e-08 9.6843703e-07 -3.2734466e-07 -7.3557589e-07 -212.0679 0 1574886 -212.0679 -212.0679 1.0370863e-09 4.5523532e-09 3.5651319e-09 -5.0062261e-09 -212.0679 0 Loop time of 35.5485 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.066710171 -212.06790347 -212.06790347 Force two-norm initial, final = 0.427298 5.37194e-11 Force max component initial, final = 0.35992 1.57008e-11 Final line search alpha, max atom move = 1 1.57008e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.89 | 32.89 | 32.89 | 0.0 | 92.52 Neigh | 0.59524 | 0.59524 | 0.59524 | 0.0 | 1.67 Comm | 0.47373 | 0.47373 | 0.47373 | 0.0 | 1.33 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.06 Other | | 1.566 | | | 4.41 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: 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 = 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 : 1574886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574886 -212.1228 -212.1228 -22.301429 73.721406 -9.1701587 -131.45554 -212.1228 0 1574900 -212.12402 -212.12402 11.701165 17.708557 19.924424 -2.5294877 -212.12402 0 1575000 -212.12427 -212.12427 -5.1311089 -7.4973036 -3.5295714 -4.3664517 -212.12427 0 1575100 -212.12428 -212.12428 0.19955631 0.16308108 0.20099736 0.23459048 -212.12428 0 1575200 -212.12429 -212.12429 -0.23607035 -0.30614779 -0.24936656 -0.15269669 -212.12429 0 1575300 -212.12429 -212.12429 0.00029067351 0.020464284 -0.012027654 -0.0075646098 -212.12429 0 1575400 -212.12429 -212.12429 0.00011071826 -0.0019969269 -0.010196704 0.012525786 -212.12429 0 1575500 -212.12429 -212.12429 0.025753177 -0.01218657 0.065477806 0.023968295 -212.12429 0 1575519 -212.12429 -212.12429 0.00090181503 0.0027588473 0.0014977003 -0.0015511025 -212.12429 0 Loop time of 19.9903 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 = -212.122800969 -212.124286581 -212.124286581 Force two-norm initial, final = 0.481523 1.45013e-05 Force max component initial, final = 0.412151 8.64585e-06 Final line search alpha, max atom move = 1 8.64585e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.984 | 17.984 | 17.984 | 0.0 | 89.96 Neigh | 1.0152 | 1.0152 | 1.0152 | 0.0 | 5.08 Comm | 0.208 | 0.208 | 0.208 | 0.0 | 1.04 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.11 Other | | 0.7613 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1575519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575519 -212.18204 -212.18204 -24.137499 75.005455 -8.5807985 -138.83715 -212.18204 0 1575600 -212.18365 -212.18365 -3.5424453 -5.1395234 -1.6281603 -3.8596522 -212.18365 0 1575700 -212.1837 -212.1837 -0.094899635 -0.68034468 -0.10181647 0.49746225 -212.1837 0 1575800 -212.1837 -212.1837 -0.43270619 -0.3637764 -0.47599505 -0.45834711 -212.1837 0 1575900 -212.1837 -212.1837 -0.020968538 -0.01472471 -0.061754204 0.0135733 -212.1837 0 1576000 -212.1837 -212.1837 0.0044994058 0.0085876357 0.013255891 -0.0083453094 -212.1837 0 1576100 -212.1837 -212.1837 0.022257444 0.034981818 0.012284294 0.01950622 -212.1837 0 1576144 -212.1837 -212.1837 0.0036098839 0.0050078655 0.0057957002 2.6086015e-05 -212.1837 0 Loop time of 20.035 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.18203572 -212.183700417 -212.183700417 Force two-norm initial, final = 0.503941 2.41384e-05 Force max component initial, final = 0.435218 1.81667e-05 Final line search alpha, max atom move = 1 1.81667e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 90.41 Neigh | 0.82861 | 0.82861 | 0.82861 | 0.0 | 4.14 Comm | 0.3851 | 0.3851 | 0.3851 | 0.0 | 1.92 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 0.7069 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1576144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576144 -212.24101 -212.24101 -26.86952 70.974349 -10.562741 -141.02017 -212.24101 0 1576200 -212.24256 -212.24256 4.4108159 12.85501 1.1838496 -0.80641143 -212.24256 0 1576300 -212.24266 -212.24266 -1.4792057 -2.539242 -3.6387371 1.7403618 -212.24266 0 1576400 -212.24268 -212.24268 0.20334437 -0.49818333 0.56897919 0.53923724 -212.24268 0 1576500 -212.2427 -212.2427 0.10342457 -1.0710783 2.5654339 -1.184082 -212.2427 0 1576600 -212.2427 -212.2427 -0.18700589 -0.11805636 -0.016281335 -0.42667998 -212.2427 0 1576700 -212.2427 -212.2427 -0.0044987025 0.040403909 -0.035405394 -0.018494623 -212.2427 0 1576705 -212.2427 -212.2427 0.0055712594 0.0053747163 0.0091685861 0.0021704758 -212.2427 0 Loop time of 19.2244 on 1 procs for 561 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.241008391 -212.242698476 -212.242698476 Force two-norm initial, final = 0.504346 3.91006e-05 Force max component initial, final = 0.441981 2.87338e-05 Final line search alpha, max atom move = 1 2.87338e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.068 | 16.068 | 16.068 | 0.0 | 83.58 Neigh | 1.8533 | 1.8533 | 1.8533 | 0.0 | 9.64 Comm | 0.44034 | 0.44034 | 0.44034 | 0.0 | 2.29 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.01 Other | | 0.8611 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 233 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 : 1576705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576705 -212.29582 -212.29582 -22.551632 64.831657 -5.2947296 -127.19182 -212.29582 0 1576800 -212.29719 -212.29719 0.93880175 2.472986 0.17765321 0.16576602 -212.29719 0 1576900 -212.29722 -212.29722 0.82668118 0.94719086 -1.1020218 2.6348745 -212.29722 0 1577000 -212.29723 -212.29723 1.5898792 2.8722166 1.085045 0.81237603 -212.29723 0 1577100 -212.29726 -212.29726 -0.18752401 -0.028070389 -0.2984027 -0.23609895 -212.29726 0 1577200 -212.29726 -212.29726 -0.10415027 -0.081583971 -0.1664319 -0.064434949 -212.29726 0 1577300 -212.29726 -212.29726 -0.12153255 -0.063346011 -0.20161361 -0.099638013 -212.29726 0 1577400 -212.29726 -212.29726 -0.030589645 -0.037390146 -0.055285653 0.00090686345 -212.29726 0 1577500 -212.29726 -212.29726 -0.0028283719 -0.0039453365 0.0012763718 -0.005816151 -212.29726 0 1577507 -212.29726 -212.29726 0.0010138865 0.0015142908 0.00076739239 0.0007599762 -212.29726 0 Loop time of 25.1837 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.295819772 -212.297260773 -212.297260773 Force two-norm initial, final = 0.455603 6.01873e-06 Force max component initial, final = 0.398565 4.74297e-06 Final line search alpha, max atom move = 1 4.74297e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.839 | 22.839 | 22.839 | 0.0 | 90.69 Neigh | 0.80462 | 0.80462 | 0.80462 | 0.0 | 3.20 Comm | 0.42498 | 0.42498 | 0.42498 | 0.0 | 1.69 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 1.113 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1577507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577507 -212.3421 -212.3421 -18.838641 51.32414 -1.5644947 -106.27557 -212.3421 0 1577600 -212.34311 -212.34311 -0.22223157 0.43261346 -1.7476282 0.64832003 -212.34311 0 1577700 -212.34313 -212.34313 -0.17168087 -0.25582484 -0.33437918 0.075161414 -212.34313 0 1577800 -212.34313 -212.34313 -0.64296151 -0.727967 -0.61882733 -0.58209019 -212.34313 0 1577900 -212.34314 -212.34314 -0.10681929 -0.038539663 -0.065894965 -0.21602325 -212.34314 0 1578000 -212.34314 -212.34314 0.0089496999 0.016214892 0.0082711357 0.0023630721 -212.34314 0 1578100 -212.34314 -212.34314 0.0069828132 0.0097559038 0.01109423 9.8305238e-05 -212.34314 0 1578200 -212.34314 -212.34314 -9.4701994e-05 -0.00052896895 -0.00028072497 0.00052558794 -212.34314 0 1578300 -212.34314 -212.34314 -3.6501258e-07 -3.748137e-07 -3.7282021e-07 -3.4740384e-07 -212.34314 0 1578400 -212.34314 -212.34314 -1.6056742e-09 -1.905071e-08 1.0780311e-08 3.4533772e-09 -212.34314 0 1578467 -212.34314 -212.34314 -2.588671e-09 -3.1010134e-09 -5.7080594e-10 -4.0941937e-09 -212.34314 0 Loop time of 30.3078 on 1 procs for 960 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 = -212.34210265 -212.343136305 -212.343136305 Force two-norm initial, final = 0.376628 1.88092e-11 Force max component initial, final = 0.332967 1.28296e-11 Final line search alpha, max atom move = 1 1.28296e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.78 | 27.78 | 27.78 | 0.0 | 91.66 Neigh | 0.77785 | 0.77785 | 0.77785 | 0.0 | 2.57 Comm | 0.51861 | 0.51861 | 0.51861 | 0.0 | 1.71 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.01 Other | | 1.229 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578467 -212.37581 -212.37581 -13.89689 35.009064 2.4966292 -79.196362 -212.37581 0 1578500 -212.37631 -212.37631 6.8646941 6.160535 10.128942 4.3046054 -212.37631 0 1578600 -212.37635 -212.37635 0.60933324 -0.55110723 0.94812288 1.4309841 -212.37635 0 1578700 -212.37636 -212.37636 -0.15951272 -0.46393695 0.38443336 -0.39903458 -212.37636 0 1578800 -212.37637 -212.37637 0.11147731 -0.41570776 0.59510597 0.15503373 -212.37637 0 1578900 -212.37637 -212.37637 0.0016161854 -0.00091754196 -0.0017441037 0.007510202 -212.37637 0 1579000 -212.37637 -212.37637 -0.0043538414 -0.0032829037 -0.0044413545 -0.0053372661 -212.37637 0 1579100 -212.37637 -212.37637 -1.0167509e-06 -7.4402269e-05 5.5513478e-05 1.5838539e-05 -212.37637 0 1579200 -212.37637 -212.37637 2.151745e-07 -1.9499872e-06 6.6341022e-06 -4.0385915e-06 -212.37637 0 1579204 -212.37637 -212.37637 1.4877861e-08 9.7008993e-08 2.3883888e-08 -7.6259299e-08 -212.37637 0 Loop time of 23.8174 on 1 procs for 737 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.37580881 -212.376369088 -212.376369088 Force two-norm initial, final = 0.276355 2.8943e-09 Force max component initial, final = 0.248093 7.01766e-10 Final line search alpha, max atom move = 1 7.01766e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.306 | 21.306 | 21.306 | 0.0 | 89.46 Neigh | 1.2719 | 1.2719 | 1.2719 | 0.0 | 5.34 Comm | 0.41206 | 0.41206 | 0.41206 | 0.0 | 1.73 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.01 Other | | 0.8252 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579204 -212.39385 -212.39385 -7.7800261 11.842531 6.1927228 -41.375332 -212.39385 0 1579300 -212.39402 -212.39402 -0.45513977 1.0691467 -0.49575466 -1.9388113 -212.39402 0 1579400 -212.39403 -212.39403 0.89453031 0.51660342 1.6217602 0.5452273 -212.39403 0 1579500 -212.39403 -212.39403 -0.011985733 -0.41824042 -0.40274248 0.7850257 -212.39403 0 1579600 -212.39403 -212.39403 -0.041890009 0.11708243 -0.11034849 -0.13240397 -212.39403 0 1579700 -212.39403 -212.39403 0.11383029 0.091320243 0.15450721 0.095663425 -212.39403 0 1579800 -212.39403 -212.39403 -0.011660159 -0.025124201 -0.015541116 0.0056848412 -212.39403 0 1579900 -212.39403 -212.39403 -0.0021233719 -0.0022270801 0.0030182989 -0.0071613344 -212.39403 0 1580000 -212.39403 -212.39403 -0.00065650279 -0.00078966424 0.00018176593 -0.0013616101 -212.39403 0 1580003 -212.39403 -212.39403 -0.001126871 -0.0012343275 -0.0012186773 -0.00092760813 -212.39403 0 Loop time of 25.4373 on 1 procs for 799 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 = -212.393851436 -212.394031134 -212.394031134 Force two-norm initial, final = 0.13925 6.56454e-06 Force max component initial, final = 0.129601 3.86582e-06 Final line search alpha, max atom move = 1 3.86582e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.1 | 23.1 | 23.1 | 0.0 | 90.81 Neigh | 1.0582 | 1.0582 | 1.0582 | 0.0 | 4.16 Comm | 0.446 | 0.446 | 0.446 | 0.0 | 1.75 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.8308 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580003 -212.39475 -212.39475 -0.70660477 -12.514496 11.1681 -0.77341858 -212.39475 0 1580100 -212.39476 -212.39476 -0.020889951 -0.026150873 -0.12720427 0.090685291 -212.39476 0 1580200 -212.39476 -212.39476 0.074988428 0.10570572 0.12597404 -0.0067144754 -212.39476 0 1580300 -212.39476 -212.39476 -0.030240525 0.0047237473 0.02623265 -0.12167797 -212.39476 0 1580400 -212.39476 -212.39476 0.0086744446 0.0031286919 0.015695664 0.007198978 -212.39476 0 1580500 -212.39476 -212.39476 0.0015543469 0.012214103 0.0054597049 -0.013010768 -212.39476 0 1580600 -212.39476 -212.39476 8.0639931e-06 -2.3213518e-05 3.0087522e-05 1.7317975e-05 -212.39476 0 1580700 -212.39476 -212.39476 9.6790853e-06 -8.4847973e-06 3.7328365e-05 1.9368857e-07 -212.39476 0 1580778 -212.39476 -212.39476 1.4693665e-08 -2.6524716e-07 -5.9378324e-07 9.0311139e-07 -212.39476 0 Loop time of 23.2234 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394748456 -212.394760757 -212.394760757 Force two-norm initial, final = 0.0531358 3.5951e-09 Force max component initial, final = 0.039197 2.82865e-09 Final line search alpha, max atom move = 1 2.82865e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.852 | 21.852 | 21.852 | 0.0 | 94.10 Neigh | 0.04929 | 0.04929 | 0.04929 | 0.0 | 0.21 Comm | 0.34445 | 0.34445 | 0.34445 | 0.0 | 1.48 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.018024 | 0.018024 | 0.018024 | 0.0 | 0.08 Other | | 0.959 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580778 -212.37885 -212.37885 5.5501124 -36.641197 16.470779 36.820756 -212.37885 0 1580800 -212.37898 -212.37898 0.76374155 0.83495297 0.18567442 1.2705973 -212.37898 0 1580900 -212.379 -212.379 -0.20424486 -0.087222682 -0.16937558 -0.3561363 -212.379 0 1581000 -212.379 -212.379 0.034375109 0.043821242 0.11376678 -0.054462696 -212.379 0 1581100 -212.379 -212.379 0.0022976494 0.013426086 0.0026427046 -0.0091758424 -212.379 0 1581200 -212.379 -212.379 -0.00078755471 -0.01335915 0.0094717588 0.0015247268 -212.379 0 1581300 -212.379 -212.379 -5.9237408e-05 5.4904688e-05 0.00037092157 -0.00060353848 -212.379 0 1581400 -212.379 -212.379 0.00034575461 0.00049184584 1.315517e-05 0.00053226284 -212.379 0 1581500 -212.379 -212.379 1.1367164e-06 9.8916912e-07 9.0104792e-07 1.5199322e-06 -212.379 0 1581600 -212.379 -212.379 -2.6629835e-08 -5.6321207e-08 -1.2047681e-08 -1.1520619e-08 -212.379 0 1581655 -212.379 -212.379 2.8808409e-09 1.1928587e-09 4.6138882e-09 2.835776e-09 -212.379 0 Loop time of 26.9379 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 = -212.378852353 -212.378998016 -212.378998016 Force two-norm initial, final = 0.172671 2.27701e-11 Force max component initial, final = 0.115327 1.44505e-11 Final line search alpha, max atom move = 1 1.44505e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.165 | 25.165 | 25.165 | 0.0 | 93.42 Neigh | 0.29955 | 0.29955 | 0.29955 | 0.0 | 1.11 Comm | 0.33042 | 0.33042 | 0.33042 | 0.0 | 1.23 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.08 Other | | 1.12 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1581655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581655 -212.34852 -212.34852 13.311372 -56.384597 23.230081 73.088632 -212.34852 0 1581700 -212.34897 -212.34897 0.26505122 -5.5268174 1.0803785 5.2415926 -212.34897 0 1581800 -212.34901 -212.34901 -0.13855458 -0.34530339 0.0011023882 -0.071462726 -212.34901 0 1581900 -212.34901 -212.34901 -0.092016798 -0.24428516 -0.19815851 0.16639328 -212.34901 0 1582000 -212.34901 -212.34901 -0.077742866 -0.19017743 0.036252542 -0.079303716 -212.34901 0 1582100 -212.34901 -212.34901 0.0022253575 0.0040926874 -0.0074571754 0.010040561 -212.34901 0 1582200 -212.34901 -212.34901 5.3486813e-05 -0.00025312538 0.00018278112 0.00023080469 -212.34901 0 1582300 -212.34901 -212.34901 3.1749589e-06 8.0941162e-07 5.5228137e-06 3.1926513e-06 -212.34901 0 1582400 -212.34901 -212.34901 9.7068692e-07 1.4110496e-06 5.9739438e-07 9.0361677e-07 -212.34901 0 1582406 -212.34901 -212.34901 5.334189e-07 7.6840934e-07 5.9401491e-07 2.3783243e-07 -212.34901 0 Loop time of 23.0981 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 = -212.348515008 -212.349007875 -212.349007875 Force two-norm initial, final = 0.302109 3.14243e-09 Force max component initial, final = 0.228931 2.4077e-09 Final line search alpha, max atom move = 1 2.4077e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.53 | 21.53 | 21.53 | 0.0 | 93.21 Neigh | 0.27513 | 0.27513 | 0.27513 | 0.0 | 1.19 Comm | 0.29324 | 0.29324 | 0.29324 | 0.0 | 1.27 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 0.998 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582406 -212.30737 -212.30737 19.735177 -67.285045 26.615275 99.875301 -212.30737 0 1582500 -212.30823 -212.30823 -0.35340436 -4.1856282 1.4053583 1.7200568 -212.30823 0 1582600 -212.30824 -212.30824 0.066807878 0.19578759 0.38893435 -0.38429831 -212.30824 0 1582700 -212.30824 -212.30824 0.05165081 -0.21872943 0.27671687 0.096964997 -212.30824 0 1582800 -212.30824 -212.30824 0.0038276967 0.017389163 0.0029256274 -0.0088317003 -212.30824 0 1582900 -212.30824 -212.30824 0.0026312239 0.002588923 0.0031270559 0.0021776929 -212.30824 0 1583000 -212.30824 -212.30824 1.4850678e-07 -5.0780938e-07 -9.0751317e-07 1.8608429e-06 -212.30824 0 1583003 -212.30824 -212.30824 -8.8319772e-08 6.8935715e-07 -9.2487238e-07 -2.9444078e-08 -212.30824 0 Loop time of 18.7038 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 = -212.307369551 -212.308238549 -212.308238549 Force two-norm initial, final = 0.391979 1.05512e-08 Force max component initial, final = 0.312863 2.89713e-09 Final line search alpha, max atom move = 1 2.89713e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.939 | 16.939 | 16.939 | 0.0 | 90.56 Neigh | 0.64075 | 0.64075 | 0.64075 | 0.0 | 3.43 Comm | 0.35743 | 0.35743 | 0.35743 | 0.0 | 1.91 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.01 Other | | 0.7651 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1583003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583003 -212.25968 -212.25968 20.508729 -80.328194 28.176567 113.67781 -212.25968 0 1583100 -212.26082 -212.26082 -1.6791259 -4.0174332 -4.0680424 3.0480978 -212.26082 0 1583200 -212.26084 -212.26084 0.25862099 0.35042219 -0.16245089 0.58789167 -212.26084 0 1583300 -212.26084 -212.26084 -0.00067940191 -0.04763312 -0.0037858993 0.049380814 -212.26084 0 1583400 -212.26084 -212.26084 0.0050017196 0.00024135662 0.0047895754 0.0099742268 -212.26084 0 1583500 -212.26084 -212.26084 -7.5642803e-05 0.00045128373 0.00015578036 -0.00083399251 -212.26084 0 1583600 -212.26084 -212.26084 1.5021239e-06 8.0974254e-06 -3.673065e-06 8.2011332e-08 -212.26084 0 1583700 -212.26084 -212.26084 -2.7662705e-08 -3.9952376e-07 -2.534279e-07 5.6996354e-07 -212.26084 0 1583800 -212.26084 -212.26084 -3.5147856e-08 -6.3478752e-08 -2.224552e-08 -1.9719297e-08 -212.26084 0 1583853 -212.26084 -212.26084 1.8771868e-09 5.6979226e-09 -4.8221889e-09 4.7558266e-09 -212.26084 0 Loop time of 26.3016 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.259678369 -212.260836876 -212.260836876 Force two-norm initial, final = 0.451523 5.57375e-11 Force max component initial, final = 0.356146 1.78599e-11 Final line search alpha, max atom move = 1 1.78599e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.325 | 24.325 | 24.325 | 0.0 | 92.48 Neigh | 0.41058 | 0.41058 | 0.41058 | 0.0 | 1.56 Comm | 0.5355 | 0.5355 | 0.5355 | 0.0 | 2.04 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 0.01 Other | | 1.029 | | | 3.91 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: 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 = 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 : 1583853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583853 -212.29487 -212.29487 -13.888583 1.5283705 34.290678 -77.484797 -212.29487 0 1583900 -212.29541 -212.29541 3.8077847 2.8391459 -0.31245396 8.896662 -212.29541 0 1584000 -212.29545 -212.29545 -1.4749174 -1.8302342 -0.85297045 -1.7415477 -212.29545 0 1584100 -212.29545 -212.29545 -0.0096695575 -0.018403441 0.031159494 -0.041764726 -212.29545 0 1584200 -212.29545 -212.29545 0.026856138 0.064639868 0.041335874 -0.025407327 -212.29545 0 1584300 -212.29545 -212.29545 -6.2978577e-05 -4.8041752e-05 5.1383362e-05 -0.00019227734 -212.29545 0 1584400 -212.29545 -212.29545 -1.0888351e-06 -2.8169198e-06 -3.3988809e-06 2.9492952e-06 -212.29545 0 1584500 -212.29545 -212.29545 -3.1569741e-09 1.3092128e-09 9.8785574e-09 -2.0658693e-08 -212.29545 0 1584549 -212.29545 -212.29545 -3.4951389e-09 -4.9586394e-09 -3.5415511e-09 -1.9852264e-09 -212.29545 0 Loop time of 21.9088 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 = -212.294871128 -212.295451129 -212.295451129 Force two-norm initial, final = 0.271032 3.85273e-11 Force max component initial, final = 0.242792 1.55358e-11 Final line search alpha, max atom move = 1 1.55358e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 90.32 Neigh | 0.75379 | 0.75379 | 0.75379 | 0.0 | 3.44 Comm | 0.32176 | 0.32176 | 0.32176 | 0.0 | 1.47 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.042163 | 0.042163 | 0.042163 | 0.0 | 0.19 Other | | 1.003 | | | 4.58 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: 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 = 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 : 1584549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584549 -212.24869 -212.24869 19.711398 -85.445898 34.216776 110.36332 -212.24869 0 1584600 -212.24971 -212.24971 -2.1703684 -3.6277911 4.77294 -7.656254 -212.24971 0 1584700 -212.24976 -212.24976 -0.045689641 -0.046776202 0.072743187 -0.16303591 -212.24976 0 1584800 -212.24976 -212.24976 -0.28992919 -0.37462351 -1.1527134 0.65754931 -212.24976 0 1584900 -212.24976 -212.24976 -0.042558864 -0.031951331 -0.037334861 -0.058390399 -212.24976 0 1585000 -212.24976 -212.24976 0.015709659 0.0088505969 -0.0059711166 0.044249497 -212.24976 0 1585100 -212.24976 -212.24976 -0.0032939924 -0.00017867458 -0.00038294603 -0.0093203566 -212.24976 0 1585200 -212.24976 -212.24976 0.00040606994 0.0004424354 0.0003969019 0.0003788725 -212.24976 0 1585289 -212.24976 -212.24976 7.3161389e-06 -1.7657422e-06 1.7755336e-05 5.9588229e-06 -212.24976 0 Loop time of 23.0927 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 = -212.248693045 -212.249762564 -212.249762564 Force two-norm initial, final = 0.456312 5.91125e-08 Force max component initial, final = 0.345774 5.56261e-08 Final line search alpha, max atom move = 1 5.56261e-08 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.156 | 21.156 | 21.156 | 0.0 | 91.61 Neigh | 0.58788 | 0.58788 | 0.58788 | 0.0 | 2.55 Comm | 0.38437 | 0.38437 | 0.38437 | 0.0 | 1.66 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.10 Other | | 0.9421 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1585289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585289 -212.20344 -212.20344 17.698882 -84.223521 31.19068 106.12949 -212.20344 0 1585300 -212.20423 -212.20423 -1.0482094 -2.2220403 -1.5766536 0.65406559 -212.20423 0 1585400 -212.20445 -212.20445 1.0068198 -0.022809567 1.599916 1.443353 -212.20445 0 1585500 -212.20446 -212.20446 -0.88062546 -1.4808086 -0.21878171 -0.94228613 -212.20446 0 1585600 -212.20447 -212.20447 0.17388441 -0.74583054 0.53141764 0.73606612 -212.20447 0 1585700 -212.20447 -212.20447 -0.051526559 -0.062437524 -0.057015877 -0.035126275 -212.20447 0 1585800 -212.20447 -212.20447 -0.00050750889 -0.004207648 0.014945581 -0.012260459 -212.20447 0 1585900 -212.20447 -212.20447 0.00058420976 0.0081045235 -0.0034087279 -0.0029431663 -212.20447 0 1586000 -212.20447 -212.20447 1.8168628e-05 -3.3937593e-05 6.0280842e-05 2.8162634e-05 -212.20447 0 1586100 -212.20447 -212.20447 -4.364664e-07 -5.2512784e-07 -3.1757396e-07 -4.666974e-07 -212.20447 0 1586200 -212.20447 -212.20447 3.6682643e-09 1.2099045e-09 4.6056527e-09 5.1892355e-09 -212.20447 0 1586300 -212.20447 -212.20447 5.0974826e-09 -8.2065026e-09 1.2749474e-08 1.0749477e-08 -212.20447 0 1586400 -212.20447 -212.20447 6.8728209e-09 9.7558091e-09 1.1297321e-08 -4.3466748e-10 -212.20447 0 1586460 -212.20447 -212.20447 -2.9641141e-09 -1.8932424e-09 -2.9261193e-09 -4.0729806e-09 -212.20447 0 Loop time of 36.0618 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.203437137 -212.204468249 -212.204468249 Force two-norm initial, final = 0.44183 1.68698e-11 Force max component initial, final = 0.332556 1.27606e-11 Final line search alpha, max atom move = 1 1.27606e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.317 | 33.317 | 33.317 | 0.0 | 92.39 Neigh | 0.72587 | 0.72587 | 0.72587 | 0.0 | 2.01 Comm | 0.54487 | 0.54487 | 0.54487 | 0.0 | 1.51 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.02287 | 0.02287 | 0.02287 | 0.0 | 0.06 Other | | 1.451 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1586460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586460 -212.16208 -212.16208 16.434915 -74.541116 26.923045 96.922817 -212.16208 0 1586500 -212.16288 -212.16288 0.51442764 22.380292 1.4276715 -22.264681 -212.16288 0 1586600 -212.16294 -212.16294 0.77374248 0.4176811 3.2005416 -1.2969953 -212.16294 0 1586700 -212.16294 -212.16294 -0.14558427 -0.0052130675 -0.025407548 -0.40613221 -212.16294 0 1586800 -212.16294 -212.16294 0.0025183819 0.002557998 0.009998553 -0.0050014052 -212.16294 0 1586900 -212.16294 -212.16294 -0.0005074044 -0.00051964935 -0.00046865109 -0.00053391275 -212.16294 0 1587000 -212.16294 -212.16294 -1.2830916e-07 -1.7591945e-07 1.6800399e-07 -3.7701202e-07 -212.16294 0 1587100 -212.16294 -212.16294 -4.5910364e-08 -2.6126854e-08 -9.0331263e-08 -2.1272974e-08 -212.16294 0 1587166 -212.16294 -212.16294 1.2493515e-10 9.2938041e-10 -5.8353112e-10 2.8956155e-11 -212.16294 0 Loop time of 22.0519 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 = -212.162082121 -212.162940684 -212.162940684 Force two-norm initial, final = 0.398109 3.74715e-12 Force max component initial, final = 0.30375 2.91378e-12 Final line search alpha, max atom move = 1 2.91378e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.226 | 20.226 | 20.226 | 0.0 | 91.72 Neigh | 0.67218 | 0.67218 | 0.67218 | 0.0 | 3.05 Comm | 0.23196 | 0.23196 | 0.23196 | 0.0 | 1.05 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.01 Other | | 0.9199 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1587166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587166 -212.12711 -212.12711 16.753473 -60.229122 23.200947 87.288593 -212.12711 0 1587200 -212.12769 -212.12769 -7.6006342 -9.5826009 -3.6619796 -9.5573221 -212.12769 0 1587300 -212.12774 -212.12774 -0.28237795 0.070229416 -0.24826386 -0.66909941 -212.12774 0 1587400 -212.12774 -212.12774 -0.3446166 -0.30087361 -0.25432221 -0.47865398 -212.12774 0 1587500 -212.12774 -212.12774 -0.049736553 -0.052900375 -0.056946427 -0.039362859 -212.12774 0 1587600 -212.12774 -212.12774 -0.0023741057 0.0033949484 -0.0083047712 -0.0022124942 -212.12774 0 1587700 -212.12774 -212.12774 -3.3593881e-06 -1.1157949e-05 -2.4595281e-07 1.3257375e-06 -212.12774 0 1587800 -212.12774 -212.12774 -9.1423395e-08 -1.5057377e-07 1.7279955e-08 -1.4097637e-07 -212.12774 0 1587900 -212.12774 -212.12774 1.2429994e-08 1.2491262e-08 1.5086434e-08 9.7122861e-09 -212.12774 0 1587952 -212.12774 -212.12774 8.9783618e-10 5.79107e-09 -8.0838141e-09 4.9862527e-09 -212.12774 0 Loop time of 24.488 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 = -212.127114147 -212.127743057 -212.127743057 Force two-norm initial, final = 0.345092 3.52918e-11 Force max component initial, final = 0.273591 2.53376e-11 Final line search alpha, max atom move = 1 2.53376e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.674 | 22.674 | 22.674 | 0.0 | 92.59 Neigh | 0.5672 | 0.5672 | 0.5672 | 0.0 | 2.32 Comm | 0.41747 | 0.41747 | 0.41747 | 0.0 | 1.70 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.01 Other | | 0.8272 | | | 3.38 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: 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 = 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 : 1587952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587952 -212.10041 -212.10041 9.5976333 -48.164051 15.858116 61.098835 -212.10041 0 1588000 -212.10075 -212.10075 -1.0594708 -1.2625305 -2.793921 0.87803905 -212.10075 0 1588100 -212.10076 -212.10076 -0.168302 -0.33887181 -0.034982853 -0.13105133 -212.10076 0 1588200 -212.10076 -212.10076 -0.083800652 -0.17747081 0.13652098 -0.21045212 -212.10076 0 1588300 -212.10076 -212.10076 -0.058732129 -0.096129613 0.017770719 -0.097837494 -212.10076 0 1588400 -212.10076 -212.10076 0.0053574201 0.0080238195 0.0048958784 0.0031525624 -212.10076 0 1588500 -212.10076 -212.10076 -0.0034091954 -0.0035676123 -0.0033213695 -0.0033386045 -212.10076 0 1588600 -212.10076 -212.10076 4.454508e-05 4.3708151e-05 3.8667156e-05 5.1259933e-05 -212.10076 0 1588700 -212.10076 -212.10076 -1.2545693e-06 -1.5408714e-05 1.6785321e-05 -5.1403145e-06 -212.10076 0 1588800 -212.10076 -212.10076 6.6600278e-09 3.3354022e-09 1.2125812e-08 4.5188688e-09 -212.10076 0 1588900 -212.10076 -212.10076 1.6214246e-09 -9.4494431e-09 1.5943309e-08 -1.6295922e-09 -212.10076 0 1589000 -212.10076 -212.10076 4.2569836e-10 2.6203291e-10 2.5394198e-10 7.6112019e-10 -212.10076 0 1589008 -212.10076 -212.10076 -2.0316913e-09 -3.0028429e-09 -1.3505409e-09 -1.7416901e-09 -212.10076 0 Loop time of 32.4612 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 = -212.100411239 -212.10075628 -212.10075628 Force two-norm initial, final = 0.252724 1.17323e-11 Force max component initial, final = 0.191527 9.4153e-12 Final line search alpha, max atom move = 1 9.4153e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.107 | 30.107 | 30.107 | 0.0 | 92.75 Neigh | 0.3935 | 0.3935 | 0.3935 | 0.0 | 1.21 Comm | 0.45477 | 0.45477 | 0.45477 | 0.0 | 1.40 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0022995 | 0.0022995 | 0.0022995 | 0.0 | 0.01 Other | | 1.503 | | | 4.63 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: 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 = 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 : 1589008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589008 -212.08328 -212.08328 9.5345479 -28.373799 11.748791 45.228652 -212.08328 0 1589100 -212.08344 -212.08344 -0.37966066 -0.85378744 0.40915403 -0.69434857 -212.08344 0 1589200 -212.08344 -212.08344 -0.17672977 -0.063409558 -0.34878081 -0.11799894 -212.08344 0 1589300 -212.08344 -212.08344 -0.052783 -0.13468381 0.02472682 -0.048392014 -212.08344 0 1589400 -212.08344 -212.08344 -0.00067125296 -0.0030835517 0.0017900321 -0.00072023928 -212.08344 0 1589500 -212.08344 -212.08344 -2.0681278e-05 -2.2501534e-05 -2.1814401e-05 -1.7727898e-05 -212.08344 0 1589600 -212.08344 -212.08344 -2.0491935e-06 -2.9659938e-06 -7.6058519e-07 -2.4210015e-06 -212.08344 0 1589700 -212.08344 -212.08344 2.6770708e-07 1.9682967e-07 3.6818832e-07 2.3810323e-07 -212.08344 0 1589800 -212.08344 -212.08344 -9.3317719e-10 -4.7683123e-10 -1.0172525e-09 -1.3054479e-09 -212.08344 0 1589900 -212.08344 -212.08344 4.046031e-10 5.4321089e-10 8.5759662e-10 -1.869982e-10 -212.08344 0 1589962 -212.08344 -212.08344 -2.3987941e-10 -1.3034648e-10 1.8637629e-10 -7.7566805e-10 -212.08344 0 Loop time of 29.0841 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.083279764 -212.083439547 -212.083439547 Force two-norm initial, final = 0.173809 2.68527e-12 Force max component initial, final = 0.141789 2.43157e-12 Final line search alpha, max atom move = 1 2.43157e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.413 | 27.413 | 27.413 | 0.0 | 94.25 Neigh | 0.031612 | 0.031612 | 0.031612 | 0.0 | 0.11 Comm | 0.51516 | 0.51516 | 0.51516 | 0.0 | 1.77 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.01 Other | | 1.122 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1589962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589962 -212.0765 -212.0765 5.2879354 -8.190014 5.4301088 18.623711 -212.0765 0 1590000 -212.07653 -212.07653 3.1501999 3.541727 4.8931202 1.0157524 -212.07653 0 1590100 -212.07653 -212.07653 0.16643116 0.040700956 0.085097753 0.37349476 -212.07653 0 1590200 -212.07653 -212.07653 0.042042043 0.032764174 0.0093399469 0.084022007 -212.07653 0 1590300 -212.07653 -212.07653 0.01715326 0.025369177 0.012353227 0.013737376 -212.07653 0 1590400 -212.07653 -212.07653 0.025156077 -0.012257278 0.024198253 0.063527256 -212.07653 0 1590500 -212.07653 -212.07653 7.1339205e-05 0.00016770661 9.8074439e-05 -5.1763431e-05 -212.07653 0 1590600 -212.07653 -212.07653 6.0557748e-05 -7.6687925e-07 5.3950511e-05 0.00012848961 -212.07653 0 1590700 -212.07653 -212.07653 -4.9836808e-07 -6.3677709e-07 -6.168149e-07 -2.4151227e-07 -212.07653 0 1590706 -212.07653 -212.07653 -1.0459394e-08 -4.6904883e-08 -4.6921694e-08 6.2448394e-08 -212.07653 0 Loop time of 22.5401 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.076501021 -212.076532146 -212.076532146 Force two-norm initial, final = 0.0672327 3.44055e-09 Force max component initial, final = 0.0583883 8.86255e-10 Final line search alpha, max atom move = 0.5 4.43127e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.949 | 20.949 | 20.949 | 0.0 | 92.94 Neigh | 0.098488 | 0.098488 | 0.098488 | 0.0 | 0.44 Comm | 0.34267 | 0.34267 | 0.34267 | 0.0 | 1.52 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.08 Other | | 1.132 | | | 5.02 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: 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 = 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 : 1590706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590706 -212.08031 -212.08031 -2.9318176 3.1994552 -2.5585111 -9.4363969 -212.08031 0 1590800 -212.08032 -212.08032 -0.29917344 -0.55777841 0.30281653 -0.64255843 -212.08032 0 1590900 -212.08032 -212.08032 -0.01631051 -0.061731349 0.0043653864 0.0084344338 -212.08032 0 1591000 -212.08032 -212.08032 -0.00044749563 0.00033770387 -0.0012623166 -0.00041787415 -212.08032 0 1591100 -212.08032 -212.08032 -0.00013824243 -0.00013726935 -0.00014165764 -0.00013580031 -212.08032 0 1591125 -212.08032 -212.08032 3.5146093e-08 2.0423943e-07 5.9494221e-08 -1.5829537e-07 -212.08032 0 Loop time of 12.8096 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.080308768 -212.080320109 -212.080320109 Force two-norm initial, final = 0.0331599 2.65831e-08 Force max component initial, final = 0.0295857 5.59151e-09 Final line search alpha, max atom move = 0.5 2.79576e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.905 | 11.905 | 11.905 | 0.0 | 92.94 Neigh | 0.068634 | 0.068634 | 0.068634 | 0.0 | 0.54 Comm | 0.24458 | 0.24458 | 0.24458 | 0.0 | 1.91 Output | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.16 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.01 Other | | 0.5703 | | | 4.45 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591125 -212.09454 -212.09454 -7.136622 21.748538 -8.182022 -34.976381 -212.09454 0 1591200 -212.09464 -212.09464 0.15598764 0.40682424 0.058187958 0.0029507096 -212.09464 0 1591300 -212.09464 -212.09464 0.30240927 0.31123949 -0.029662491 0.62565081 -212.09464 0 1591400 -212.09464 -212.09464 0.13926801 0.15557468 0.30086535 -0.038635999 -212.09464 0 1591500 -212.09464 -212.09464 0.19610236 0.1581212 -0.24757416 0.67776003 -212.09464 0 1591600 -212.09464 -212.09464 0.015278609 0.0041143113 0.04094184 0.00077967659 -212.09464 0 1591700 -212.09464 -212.09464 0.0021488001 0.0029190349 0.0019582594 0.0015691059 -212.09464 0 1591800 -212.09464 -212.09464 0.0002621241 0.00021238889 -8.9268685e-05 0.0006632521 -212.09464 0 1591878 -212.09464 -212.09464 5.9315657e-08 -2.3668515e-06 -1.0154176e-07 2.6463403e-06 -212.09464 0 Loop time of 23.1756 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.094538481 -212.094639828 -212.094639828 Force two-norm initial, final = 0.133655 6.62062e-08 Force max component initial, final = 0.109658 1.38057e-08 Final line search alpha, max atom move = 0.5 6.90285e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.68 | 21.68 | 21.68 | 0.0 | 93.55 Neigh | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.55 Comm | 0.34101 | 0.34101 | 0.34101 | 0.0 | 1.47 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.10 Other | | 1.004 | | | 4.33 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: 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 = 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 : 1591878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591878 -212.11859 -212.11859 -9.4736745 39.33766 -13.578578 -54.180106 -212.11859 0 1591900 -212.11883 -212.11883 -0.63644588 4.3494769 -4.4069975 -1.8518171 -212.11883 0 1592000 -212.11886 -212.11886 -0.051392422 -0.23786032 -0.37904274 0.46272579 -212.11886 0 1592100 -212.11886 -212.11886 0.23738673 0.56055671 -0.42572209 0.57732556 -212.11886 0 1592200 -212.11886 -212.11886 0.39528164 -0.040955189 0.21099198 1.0158081 -212.11886 0 1592300 -212.11886 -212.11886 -0.15410974 -0.016791256 -0.16423002 -0.28130796 -212.11886 0 1592400 -212.11886 -212.11886 -0.022810299 -0.017950014 -0.014074937 -0.036405948 -212.11886 0 1592500 -212.11886 -212.11886 -0.0055925314 -0.022310393 0.002313559 0.0032192399 -212.11886 0 1592600 -212.11886 -212.11886 0.031649086 0.0593193 -0.0034287207 0.039056679 -212.11886 0 1592647 -212.11886 -212.11886 -0.0028668521 -0.0030336198 -0.0028448137 -0.0027221229 -212.11886 0 Loop time of 23.7649 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.118590793 -212.118861304 -212.118861304 Force two-norm initial, final = 0.217558 2.94584e-05 Force max component initial, final = 0.169857 9.50857e-06 Final line search alpha, max atom move = 1 9.50857e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.078 | 22.078 | 22.078 | 0.0 | 92.90 Neigh | 0.2893 | 0.2893 | 0.2893 | 0.0 | 1.22 Comm | 0.40941 | 0.40941 | 0.40941 | 0.0 | 1.72 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.017937 | 0.017937 | 0.017937 | 0.0 | 0.08 Other | | 0.9702 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1592647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592647 -212.15128 -212.15128 -15.491638 54.000244 -20.030337 -80.44482 -212.15128 0 1592700 -212.15176 -212.15176 0.8413844 2.2805134 -4.1946625 4.4383022 -212.15176 0 1592800 -212.1518 -212.1518 0.30187537 0.27220092 0.31388528 0.3195399 -212.1518 0 1592900 -212.15181 -212.15181 0.053770191 0.044897266 0.14081106 -0.024397757 -212.15181 0 1593000 -212.15181 -212.15181 0.0013699909 -0.0008057091 0.02849962 -0.023583938 -212.15181 0 1593091 -212.15181 -212.15181 -0.00047594035 -0.00042554675 -0.00053915359 -0.00046312071 -212.15181 0 Loop time of 14.3279 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.151275323 -212.151806219 -212.151806219 Force two-norm initial, final = 0.314462 2.59919e-06 Force max component initial, final = 0.25218 1.69013e-06 Final line search alpha, max atom move = 1 1.69013e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.788 | 12.788 | 12.788 | 0.0 | 89.25 Neigh | 0.68777 | 0.68777 | 0.68777 | 0.0 | 4.80 Comm | 0.28742 | 0.28742 | 0.28742 | 0.0 | 2.01 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.01 Other | | 0.564 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1593091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593091 -212.19086 -212.19086 -19.446213 65.876919 -26.173074 -98.042484 -212.19086 0 1593100 -212.19139 -212.19139 12.662828 36.739996 -17.745452 18.993941 -212.19139 0 1593200 -212.19164 -212.19164 0.77624211 8.7793876 -2.6390205 -3.8116408 -212.19164 0 1593300 -212.19165 -212.19165 0.0013089767 0.07874579 -0.11182716 0.037008299 -212.19165 0 1593400 -212.19165 -212.19165 0.02830541 0.021589505 0.045287928 0.018038798 -212.19165 0 1593500 -212.19165 -212.19165 -0.011388597 -0.0075719791 -0.0096774921 -0.01691632 -212.19165 0 1593600 -212.19165 -212.19165 -7.2471586e-05 -7.54327e-05 -6.785011e-05 -7.4131947e-05 -212.19165 0 1593700 -212.19165 -212.19165 -4.2062127e-06 -4.7969919e-06 -4.5326761e-06 -3.28897e-06 -212.19165 0 1593777 -212.19165 -212.19165 7.2225401e-10 7.1560325e-09 -1.0348977e-08 5.359707e-09 -212.19165 0 Loop time of 21.701 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.190864676 -212.191653694 -212.191653694 Force two-norm initial, final = 0.384358 4.6689e-11 Force max component initial, final = 0.307312 3.24384e-11 Final line search alpha, max atom move = 1 3.24384e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.82 | 19.82 | 19.82 | 0.0 | 91.33 Neigh | 0.64424 | 0.64424 | 0.64424 | 0.0 | 2.97 Comm | 0.21167 | 0.21167 | 0.21167 | 0.0 | 0.98 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.01 Other | | 1.023 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1593777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593777 -212.23513 -212.23513 -16.22602 78.116401 -27.803857 -98.990604 -212.23513 0 1593800 -212.23597 -212.23597 -5.7557478 -4.5214233 -6.5759814 -6.1698386 -212.23597 0 1593900 -212.23607 -212.23607 0.27371279 0.41827617 0.61519467 -0.21233247 -212.23607 0 1594000 -212.23607 -212.23607 -0.0089037767 -0.053988902 0.070294536 -0.043016964 -212.23607 0 1594100 -212.23607 -212.23607 -0.019922243 -0.039394089 0.0097471835 -0.030119825 -212.23607 0 1594200 -212.23607 -212.23607 0.0089408544 0.022194778 -0.015773732 0.020401517 -212.23607 0 1594300 -212.23607 -212.23607 0.00092892195 0.00029924093 0.0052484717 -0.0027609468 -212.23607 0 1594400 -212.23607 -212.23607 0.0020524175 0.0021507049 0.0014693806 0.0025371669 -212.23607 0 1594500 -212.23607 -212.23607 -0.00091129397 -0.00098973892 -0.0011115062 -0.00063263675 -212.23607 0 1594600 -212.23607 -212.23607 -3.5371447e-06 -1.7121141e-06 5.2986975e-07 -9.4291896e-06 -212.23607 0 1594700 -212.23607 -212.23607 -2.1547034e-06 -4.0604895e-06 1.5478877e-06 -3.9515085e-06 -212.23607 0 1594771 -212.23607 -212.23607 4.9885172e-06 -3.4816168e-06 2.5269677e-06 1.5920201e-05 -212.23607 0 Loop time of 30.8166 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.235127161 -212.236070461 -212.236070461 Force two-norm initial, final = 0.41053 5.25555e-08 Force max component initial, final = 0.310241 4.9902e-08 Final line search alpha, max atom move = 1 4.9902e-08 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.408 | 28.408 | 28.408 | 0.0 | 92.19 Neigh | 0.58203 | 0.58203 | 0.58203 | 0.0 | 1.89 Comm | 0.5426 | 0.5426 | 0.5426 | 0.0 | 1.76 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.07 Other | | 1.261 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1594771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594771 -212.28096 -212.28096 -18.270042 79.687122 -31.914092 -102.58316 -212.28096 0 1594800 -212.28189 -212.28189 -2.8424727 -4.7350437 0.25905935 -4.0514338 -212.28189 0 1594900 -212.28196 -212.28196 -1.419181 -2.5341979 -1.1294539 -0.59389115 -212.28196 0 1595000 -212.28199 -212.28199 -0.20233245 -0.062789933 -0.48704033 -0.057167087 -212.28199 0 1595100 -212.28199 -212.28199 0.010445135 -0.001657034 0.073571258 -0.040578817 -212.28199 0 1595200 -212.28199 -212.28199 -0.008310004 -0.0091402724 -0.00030298435 -0.015486755 -212.28199 0 1595300 -212.28199 -212.28199 -0.0015802187 -0.0026254486 -0.00077564727 -0.0013395602 -212.28199 0 1595400 -212.28199 -212.28199 -0.00083720792 -0.0040789749 0.0025126523 -0.00094530118 -212.28199 0 1595500 -212.28199 -212.28199 6.5237167e-06 -1.4186606e-06 -4.4646382e-06 2.5454449e-05 -212.28199 0 1595565 -212.28199 -212.28199 2.7899284e-07 1.633604e-07 2.0707742e-07 4.665407e-07 -212.28199 0 Loop time of 25.527 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.280963685 -212.281992856 -212.281992856 Force two-norm initial, final = 0.425153 6.65207e-09 Force max component initial, final = 0.321454 1.62727e-09 Final line search alpha, max atom move = 0.5 8.13637e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.572 | 22.572 | 22.572 | 0.0 | 88.43 Neigh | 1.5034 | 1.5034 | 1.5034 | 0.0 | 5.89 Comm | 0.34038 | 0.34038 | 0.34038 | 0.0 | 1.33 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.01 Other | | 1.109 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595565 -212.3248 -212.3248 -19.589485 77.888734 -33.875197 -102.78199 -212.3248 0 1595600 -212.32568 -212.32568 -1.4812982 -4.4121635 -2.8386017 2.8068708 -212.32568 0 1595700 -212.32577 -212.32577 -0.083585529 -0.070081095 -1.018709 0.83803356 -212.32577 0 1595800 -212.32577 -212.32577 0.12202983 0.07663012 0.052882342 0.23657702 -212.32577 0 1595900 -212.32577 -212.32577 0.056774855 -0.099363475 0.19936773 0.070320313 -212.32577 0 1596000 -212.32577 -212.32577 -0.00076942866 0.00077438711 -0.010983672 0.0079009989 -212.32577 0 1596100 -212.32577 -212.32577 0.0061093306 0.0076199239 0.0060543601 0.0046537078 -212.32577 0 1596200 -212.32577 -212.32577 -0.00018170962 -3.9672491e-05 -0.00013856424 -0.00036689212 -212.32577 0 1596300 -212.32577 -212.32577 -7.8138948e-07 3.3649457e-05 3.5933697e-05 -7.1927323e-05 -212.32577 0 1596400 -212.32577 -212.32577 -1.1246703e-07 -8.465625e-07 -8.3462516e-07 1.3437866e-06 -212.32577 0 1596500 -212.32577 -212.32577 -1.4371767e-08 4.2802438e-09 3.3860498e-08 -8.1256042e-08 -212.32577 0 1596600 -212.32577 -212.32577 -6.9370014e-09 -4.0706854e-07 -3.597977e-07 7.4605524e-07 -212.32577 0 1596642 -212.32577 -212.32577 2.6204902e-08 2.5966296e-08 2.8898095e-08 2.3750315e-08 -212.32577 0 Loop time of 33.4007 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 = -212.32479669 -212.325766094 -212.325766094 Force two-norm initial, final = 0.423298 1.66712e-10 Force max component initial, final = 0.322031 9.05462e-11 Final line search alpha, max atom move = 1 9.05462e-11 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.197 | 31.197 | 31.197 | 0.0 | 93.40 Neigh | 0.35616 | 0.35616 | 0.35616 | 0.0 | 1.07 Comm | 0.48797 | 0.48797 | 0.48797 | 0.0 | 1.46 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.022712 | 0.022712 | 0.022712 | 0.0 | 0.07 Other | | 1.336 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596642 -212.36248 -212.36248 -16.452642 73.114811 -33.653476 -88.819261 -212.36248 0 1596700 -212.36319 -212.36319 -1.3136158 -5.6090153 0.83399563 0.83417236 -212.36319 0 1596800 -212.36321 -212.36321 -0.33556688 0.12040933 -0.48473954 -0.64237044 -212.36321 0 1596900 -212.36322 -212.36322 -0.25093518 -0.17886103 -0.78809579 0.21415127 -212.36322 0 1597000 -212.36322 -212.36322 -0.31779284 -0.23994879 -0.48146957 -0.23196016 -212.36322 0 1597100 -212.36322 -212.36322 0.03678165 -0.029455021 0.064025492 0.075774481 -212.36322 0 1597200 -212.36322 -212.36322 0.12258766 0.23080833 0.12917784 0.007776816 -212.36322 0 1597300 -212.36322 -212.36322 -0.010399957 0.043000209 -0.027907458 -0.04629262 -212.36322 0 1597400 -212.36322 -212.36322 -0.0017436133 -0.0016357971 -0.0015019871 -0.0020930558 -212.36322 0 1597500 -212.36322 -212.36322 -2.0694176e-06 -1.4025428e-05 2.9975851e-06 4.8195902e-06 -212.36322 0 1597547 -212.36322 -212.36322 0.00010864668 -6.0708749e-05 0.00023661653 0.00015003226 -212.36322 0 Loop time of 27.8702 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 = -212.362480836 -212.36321862 -212.36321862 Force two-norm initial, final = 0.380048 9.0173e-07 Force max component initial, final = 0.278245 7.41305e-07 Final line search alpha, max atom move = 1 7.41305e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.737 | 25.737 | 25.737 | 0.0 | 92.35 Neigh | 0.47153 | 0.47153 | 0.47153 | 0.0 | 1.69 Comm | 0.33782 | 0.33782 | 0.33782 | 0.0 | 1.21 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0019686 | 0.0019686 | 0.0019686 | 0.0 | 0.01 Other | | 1.322 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1597547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597547 -212.38976 -212.38976 -10.036753 62.956595 -31.036256 -62.030598 -212.38976 0 1597600 -212.39014 -212.39014 -0.19196003 0.63825845 -0.074859825 -1.1392787 -212.39014 0 1597700 -212.39015 -212.39015 -0.016285025 0.011253212 0.025651211 -0.085759498 -212.39015 0 1597800 -212.39015 -212.39015 -0.016268613 0.05616893 0.022595469 -0.12757024 -212.39015 0 1597900 -212.39015 -212.39015 -0.01400609 -0.39286389 0.27603452 0.074811106 -212.39015 0 1598000 -212.39015 -212.39015 0.00020121369 0.00034752829 -0.00048729727 0.00074341004 -212.39015 0 1598100 -212.39015 -212.39015 0.00098753154 0.0015352712 0.00072495899 0.00070236448 -212.39015 0 1598200 -212.39015 -212.39015 2.4648423e-06 1.8259187e-06 5.8317916e-06 -2.631835e-07 -212.39015 0 1598300 -212.39015 -212.39015 -4.0357038e-08 -5.7864757e-08 -2.176361e-08 -4.1442747e-08 -212.39015 0 1598400 -212.39015 -212.39015 1.3389583e-08 3.6359084e-08 2.3397503e-08 -1.958784e-08 -212.39015 0 1598449 -212.39015 -212.39015 4.6565137e-09 6.6687142e-09 5.9238091e-10 6.7084459e-09 -212.39015 0 Loop time of 27.6873 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 = -212.389760909 -212.390154058 -212.390154058 Force two-norm initial, final = 0.296484 3.02429e-11 Force max component initial, final = 0.197203 2.10157e-11 Final line search alpha, max atom move = 1 2.10157e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.824 | 25.824 | 25.824 | 0.0 | 93.27 Neigh | 0.40686 | 0.40686 | 0.40686 | 0.0 | 1.47 Comm | 0.34907 | 0.34907 | 0.34907 | 0.0 | 1.26 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.02231 | 0.02231 | 0.02231 | 0.0 | 0.08 Other | | 1.085 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598449 -212.40295 -212.40295 -5.720761 45.123455 -28.526041 -33.759697 -212.40295 0 1598500 -212.40307 -212.40307 -0.51751825 -0.53617365 -0.48457308 -0.53180803 -212.40307 0 1598600 -212.40307 -212.40307 -0.0044900249 -0.024673857 0.013885758 -0.0026819758 -212.40307 0 1598700 -212.40307 -212.40307 -0.0026222878 -0.018694836 0.028564496 -0.017736524 -212.40307 0 1598800 -212.40307 -212.40307 0.0023987053 0.0079309854 0.0025336664 -0.003268536 -212.40307 0 1598900 -212.40307 -212.40307 -0.00024959847 -0.00040710619 -0.00042850784 8.6818625e-05 -212.40307 0 1599000 -212.40307 -212.40307 -2.7621023e-07 -3.0866373e-06 -3.5626602e-06 5.8206668e-06 -212.40307 0 1599087 -212.40307 -212.40307 -1.854293e-08 -1.0975671e-08 1.1259626e-08 -5.5912744e-08 -212.40307 0 Loop time of 19.7085 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402954806 -212.403072455 -212.403072455 Force two-norm initial, final = 0.199016 1.86855e-10 Force max component initial, final = 0.141333 1.75138e-10 Final line search alpha, max atom move = 1 1.75138e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.333 | 18.333 | 18.333 | 0.0 | 93.02 Neigh | 0.22332 | 0.22332 | 0.22332 | 0.0 | 1.13 Comm | 0.31545 | 0.31545 | 0.31545 | 0.0 | 1.60 Output | 0.020512 | 0.020512 | 0.020512 | 0.0 | 0.10 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.8151 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1599087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599087 -212.39957 -212.39957 4.3146026 22.849094 -22.634928 12.729641 -212.39957 0 1599100 -212.39959 -212.39959 0.53196228 2.6609933 -1.8274426 0.76233613 -212.39959 0 1599200 -212.39959 -212.39959 0.011792653 0.095813028 -0.21011058 0.14967551 -212.39959 0 1599300 -212.3996 -212.3996 0.26058115 -0.3137857 0.95986668 0.13566246 -212.3996 0 1599400 -212.3996 -212.3996 0.1038988 -0.48792353 0.66710384 0.13251609 -212.3996 0 1599500 -212.3996 -212.3996 -0.0016274756 -0.00043714988 -0.0042226389 -0.00022263798 -212.3996 0 1599600 -212.3996 -212.3996 0.0011793685 0.001121822 0.00095207183 0.0014642118 -212.3996 0 1599700 -212.3996 -212.3996 -3.6631392e-06 -1.0634613e-05 4.3668781e-07 -7.91492e-07 -212.3996 0 1599800 -212.3996 -212.3996 8.0432237e-07 9.912945e-07 1.386429e-06 3.52436e-08 -212.3996 0 1599890 -212.3996 -212.3996 -7.7498572e-09 -7.2508455e-09 -9.5486322e-09 -6.4500939e-09 -212.3996 0 Loop time of 24.4745 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399566327 -212.399596038 -212.399596038 Force two-norm initial, final = 0.108769 4.69601e-11 Force max component initial, final = 0.0715638 2.99104e-11 Final line search alpha, max atom move = 1 2.99104e-11 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.866 | 22.866 | 22.866 | 0.0 | 93.43 Neigh | 0.13989 | 0.13989 | 0.13989 | 0.0 | 0.57 Comm | 0.41226 | 0.41226 | 0.41226 | 0.0 | 1.68 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.01 Other | | 1.055 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1599890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599890 -212.37891 -212.37891 9.2427937 -2.1294335 -17.750745 47.60856 -212.37891 0 1599900 -212.37907 -212.37907 3.0925321 1.2119589 4.9746369 3.0910006 -212.37907 0 1600000 -212.37912 -212.37912 -0.70628775 0.62307911 -2.0960867 -0.64585568 -212.37912 0 1600100 -212.37913 -212.37913 -0.17913916 -0.40892431 0.18305734 -0.31155052 -212.37913 0 1600200 -212.37913 -212.37913 -0.0033543335 -0.021974037 0.010907789 0.0010032477 -212.37913 0 1600300 -212.37913 -212.37913 -0.0041191614 0.0021244413 -0.011620292 -0.0028616336 -212.37913 0 1600363 -212.37913 -212.37913 -0.017675725 -0.013392678 -0.022406209 -0.017228288 -212.37913 0 Loop time of 14.719 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.378907005 -212.379125421 -212.379125421 Force two-norm initial, final = 0.162736 9.82632e-05 Force max component initial, final = 0.149115 7.01864e-05 Final line search alpha, max atom move = 1 7.01864e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 90.27 Neigh | 0.40526 | 0.40526 | 0.40526 | 0.0 | 2.75 Comm | 0.27266 | 0.27266 | 0.27266 | 0.0 | 1.85 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.01 Other | | 0.7528 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1600363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600363 -212.34231 -212.34231 16.82868 -26.722013 -12.189276 89.397331 -212.34231 0 1600400 -212.34293 -212.34293 -10.080133 -7.7246763 -7.0904469 -15.425276 -212.34293 0 1600500 -212.34297 -212.34297 0.17230444 0.40168253 0.2258015 -0.11057069 -212.34297 0 1600600 -212.34297 -212.34297 0.16032038 -0.027048357 0.13991403 0.36809547 -212.34297 0 1600700 -212.34297 -212.34297 0.083854167 0.27680564 -0.2439455 0.21870236 -212.34297 0 1600800 -212.34297 -212.34297 0.0017976267 0.024658943 0.0052261895 -0.024492252 -212.34297 0 1600900 -212.34297 -212.34297 -0.00021867354 -0.00018745653 -0.00021772546 -0.00025083863 -212.34297 0 1601000 -212.34297 -212.34297 1.5134225e-06 6.3848962e-06 -1.8657936e-06 2.1164882e-08 -212.34297 0 1601100 -212.34297 -212.34297 -2.2014805e-07 -1.864756e-06 1.3469705e-06 -1.4265865e-07 -212.34297 0 1601200 -212.34297 -212.34297 5.0807866e-09 4.3760771e-08 -4.8369676e-09 -2.3681443e-08 -212.34297 0 1601300 -212.34297 -212.34297 2.2831128e-09 2.0155061e-09 8.0808015e-09 -3.246969e-09 -212.34297 0 1601375 -212.34297 -212.34297 6.4676872e-10 -3.1515271e-09 1.5811005e-09 3.5107328e-09 -212.34297 0 Loop time of 31.1285 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.342309011 -212.342973954 -212.342973954 Force two-norm initial, final = 0.300499 1.62365e-11 Force max component initial, final = 0.280018 1.09951e-11 Final line search alpha, max atom move = 1 1.09951e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.86 | 28.86 | 28.86 | 0.0 | 92.71 Neigh | 0.40008 | 0.40008 | 0.40008 | 0.0 | 1.29 Comm | 0.55326 | 0.55326 | 0.55326 | 0.0 | 1.78 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.01 Other | | 1.312 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1601375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601375 -212.29272 -212.29272 24.220869 -44.071817 -6.7065055 123.44093 -212.29272 0 1601400 -212.29382 -212.29382 2.7353907 7.3013613 -14.420717 15.325527 -212.29382 0 1601500 -212.29394 -212.29394 0.4648171 1.1602465 -0.6180581 0.85226288 -212.29394 0 1601600 -212.29395 -212.29395 -1.5042089 -1.2157973 -1.2275739 -2.0692554 -212.29395 0 1601700 -212.29395 -212.29395 -0.016662696 0.0014855256 -0.0011093366 -0.050364277 -212.29395 0 1601800 -212.29395 -212.29395 -0.0020024067 0.0032785784 -0.021423417 0.012137618 -212.29395 0 1601900 -212.29395 -212.29395 1.4777919e-05 -0.00022923216 0.00034440601 -7.0840099e-05 -212.29395 0 1602000 -212.29395 -212.29395 -7.7291599e-07 -1.7581473e-06 -4.8060762e-06 4.2454756e-06 -212.29395 0 1602050 -212.29395 -212.29395 -4.7662948e-07 -2.8471956e-07 -5.8494142e-07 -5.6022744e-07 -212.29395 0 Loop time of 21.0731 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 = -212.292716424 -212.293945757 -212.293945757 Force two-norm initial, final = 0.418837 2.69576e-09 Force max component initial, final = 0.386694 1.83263e-09 Final line search alpha, max atom move = 1 1.83263e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.343 | 19.343 | 19.343 | 0.0 | 91.79 Neigh | 0.58855 | 0.58855 | 0.58855 | 0.0 | 2.79 Comm | 0.28191 | 0.28191 | 0.28191 | 0.0 | 1.34 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.10 Other | | 0.8371 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1602050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602050 -212.23422 -212.23422 27.2629 -59.571868 -2.1689014 143.52947 -212.23422 0 1602100 -212.23582 -212.23582 -0.013126852 0.24133222 -0.7222877 0.44157493 -212.23582 0 1602200 -212.23591 -212.23591 0.30447129 0.20740109 0.38791337 0.31809941 -212.23591 0 1602300 -212.23591 -212.23591 -0.10458095 -0.12238454 -0.32605678 0.13469846 -212.23591 0 1602400 -212.23591 -212.23591 -0.10554311 7.8888438e-05 -0.26144825 -0.055259964 -212.23591 0 1602500 -212.23591 -212.23591 0.012684378 0.016957646 0.0035399129 0.017555575 -212.23591 0 1602600 -212.23591 -212.23591 0.0085741429 0.011040631 0.013326528 0.0013552695 -212.23591 0 1602700 -212.23591 -212.23591 0.012430967 0.0095089707 0.020854143 0.0069297883 -212.23591 0 1602800 -212.23591 -212.23591 0.010828632 0.014090239 0.018154926 0.00024073129 -212.23591 0 1602900 -212.23591 -212.23591 0.0037745746 0.004334742 0.0054063863 0.0015825956 -212.23591 0 1603000 -212.23591 -212.23591 0.0027827629 0.0010970146 0.004410632 0.0028406422 -212.23591 0 1603100 -212.23591 -212.23591 7.8294154e-05 9.7110388e-05 -1.1529885e-05 0.00014930196 -212.23591 0 1603160 -212.23591 -212.23591 2.2053636e-08 4.9800697e-09 2.5186494e-07 -1.9068411e-07 -212.23591 0 Loop time of 34.3211 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.234219471 -212.235907673 -212.235907673 Force two-norm initial, final = 0.496112 4.92768e-08 Force max component initial, final = 0.449694 1.25609e-08 Final line search alpha, max atom move = 0.5 6.28046e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.721 | 31.721 | 31.721 | 0.0 | 92.43 Neigh | 0.64719 | 0.64719 | 0.64719 | 0.0 | 1.89 Comm | 0.48553 | 0.48553 | 0.48553 | 0.0 | 1.41 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 0.01 Other | | 1.464 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1603160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603160 -212.17118 -212.17118 26.08334 -72.615839 -0.079293443 150.94515 -212.17118 0 1603200 -212.17302 -212.17302 0.23521765 0.081896374 1.1398223 -0.51606569 -212.17302 0 1603300 -212.17312 -212.17312 -0.6888357 -0.098313025 -0.95973914 -1.0084549 -212.17312 0 1603400 -212.17312 -212.17312 -0.18116933 -0.91303682 0.34374047 0.025788351 -212.17312 0 1603500 -212.17312 -212.17312 -0.37072058 -0.17687027 -0.33060311 -0.60468837 -212.17312 0 1603600 -212.17312 -212.17312 -0.013555681 -0.0032863392 -0.07606772 0.038687016 -212.17312 0 1603700 -212.17312 -212.17312 -0.00040382933 -0.011846971 0.005302182 0.0053333008 -212.17312 0 1603710 -212.17312 -212.17312 -3.2978808e-05 0.0006449589 -0.00048052241 -0.00026337292 -212.17312 0 Loop time of 17.6445 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 = -212.17118433 -212.173124354 -212.173124354 Force two-norm initial, final = 0.534889 4.31472e-06 Force max component initial, final = 0.473014 2.02208e-06 Final line search alpha, max atom move = 1 2.02208e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.947 | 15.947 | 15.947 | 0.0 | 90.38 Neigh | 0.64861 | 0.64861 | 0.64861 | 0.0 | 3.68 Comm | 0.33322 | 0.33322 | 0.33322 | 0.0 | 1.89 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.7145 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1603710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603710 -212.10766 -212.10766 24.682562 -80.917838 3.023151 151.94237 -212.10766 0 1603800 -212.10958 -212.10958 0.065261435 0.25045028 0.090158198 -0.14482417 -212.10958 0 1603900 -212.1096 -212.1096 -0.022307994 -0.50565449 0.17565379 0.26307671 -212.1096 0 1604000 -212.1096 -212.1096 -0.30787504 0.058484679 -0.82551828 -0.15659152 -212.1096 0 1604100 -212.1096 -212.1096 -0.0025874117 -0.023720425 0.0047403217 0.011217868 -212.1096 0 1604200 -212.1096 -212.1096 0.0039905384 -0.04647568 0.029793548 0.028653747 -212.1096 0 1604300 -212.1096 -212.1096 0.029875822 0.027248125 0.016415043 0.045964297 -212.1096 0 1604400 -212.1096 -212.1096 -0.027212237 -0.041556895 -0.027209184 -0.012870633 -212.1096 0 1604500 -212.1096 -212.1096 0.00033531306 0.014451193 -0.0087345109 -0.0047107427 -212.1096 0 1604600 -212.1096 -212.1096 0.0044453833 0.010285181 0.0023968928 0.00065407563 -212.1096 0 1604700 -212.1096 -212.1096 -0.0011140046 0.008595618 -0.0081934498 -0.0037441819 -212.1096 0 1604800 -212.1096 -212.1096 -0.00025550627 -0.00055493136 0.00058136918 -0.00079295663 -212.1096 0 1604874 -212.1096 -212.1096 2.4190369e-07 2.7047999e-07 1.9433649e-07 2.6089459e-07 -212.1096 0 Loop time of 35.9195 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.107657344 -212.109597958 -212.109597958 Force two-norm initial, final = 0.549602 8.71278e-09 Force max component initial, final = 0.47623 2.01106e-09 Final line search alpha, max atom move = 0.5 1.00553e-09 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.265 | 33.265 | 33.265 | 0.0 | 92.61 Neigh | 0.83954 | 0.83954 | 0.83954 | 0.0 | 2.34 Comm | 0.44616 | 0.44616 | 0.44616 | 0.0 | 1.24 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.0025461 | 0.0025461 | 0.0025461 | 0.0 | 0.01 Other | | 1.366 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1604874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604874 -212.0472 -212.0472 25.865243 -78.416284 6.0370718 149.97494 -212.0472 0 1604900 -212.04878 -212.04878 -0.90303278 -2.2076797 -4.6253719 4.1239532 -212.04878 0 1605000 -212.04898 -212.04898 -0.36854673 -0.18714792 -0.37905187 -0.53944039 -212.04898 0 1605100 -212.04898 -212.04898 0.18319194 -0.021950374 0.56830272 0.0032234698 -212.04898 0 1605200 -212.04898 -212.04898 -0.11243914 -0.33508346 0.055517243 -0.057751201 -212.04898 0 1605300 -212.04898 -212.04898 -0.011483369 -0.018619467 -0.0019446426 -0.013885997 -212.04898 0 1605400 -212.04898 -212.04898 -0.005212298 -0.00075885971 -0.0099750419 -0.0049029922 -212.04898 0 1605500 -212.04898 -212.04898 -4.9183133e-05 -3.4970728e-05 0.00013043732 -0.00024301599 -212.04898 0 1605600 -212.04898 -212.04898 -7.4833868e-07 1.5827771e-05 -1.8031938e-05 -4.0849711e-08 -212.04898 0 1605700 -212.04898 -212.04898 7.3362412e-10 -2.0490735e-09 -1.453211e-09 5.7031568e-09 -212.04898 0 1605713 -212.04898 -212.04898 -2.3055074e-08 -1.3368084e-08 4.1149106e-08 -9.6946246e-08 -212.04898 0 Loop time of 26.2035 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 = -212.047197845 -212.048981402 -212.048981402 Force two-norm initial, final = 0.540227 3.3436e-10 Force max component initial, final = 0.47015 3.03858e-10 Final line search alpha, max atom move = 1 3.03858e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.013 | 24.013 | 24.013 | 0.0 | 91.64 Neigh | 0.86556 | 0.86556 | 0.86556 | 0.0 | 3.30 Comm | 0.43891 | 0.43891 | 0.43891 | 0.0 | 1.67 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 0.01 Other | | 0.8835 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 83 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 : 1605713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605713 -211.99269 -211.99269 24.165748 -72.101665 7.1971474 137.40176 -211.99269 0 1605800 -211.99413 -211.99413 0.1048647 2.8081594 -3.8089133 1.315348 -211.99413 0 1605900 -211.99414 -211.99414 0.95363136 0.64450162 1.5913418 0.62505065 -211.99414 0 1606000 -211.99414 -211.99414 -1.9531977 -0.52164986 -2.3468325 -2.9911108 -211.99414 0 1606100 -211.99415 -211.99415 0.22529675 0.63881471 -0.079979962 0.11705551 -211.99415 0 1606200 -211.99415 -211.99415 0.19281839 0.32769897 0.098004564 0.15275163 -211.99415 0 1606300 -211.99415 -211.99415 0.058255831 0.048617178 0.1797333 -0.053582987 -211.99415 0 1606400 -211.99415 -211.99415 0.23924374 0.18260383 0.27592853 0.25919886 -211.99415 0 1606500 -211.99415 -211.99415 -0.0005245243 8.5662003e-05 -0.00031291397 -0.0013463209 -211.99415 0 1606600 -211.99415 -211.99415 -1.1004195e-05 -1.4263872e-05 -1.384812e-05 -4.9005929e-06 -211.99415 0 1606700 -211.99415 -211.99415 8.0521324e-08 -3.1381543e-06 2.4299125e-06 9.4980583e-07 -211.99415 0 1606800 -211.99415 -211.99415 1.6674915e-09 7.4239673e-09 7.3319592e-09 -9.753452e-09 -211.99415 0 1606892 -211.99415 -211.99415 1.6430955e-09 -1.9641503e-09 -4.5681954e-11 6.9391189e-09 -211.99415 0 Loop time of 36.5816 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.99269347 -211.99415071 -211.99415071 Force two-norm initial, final = 0.495405 2.63432e-11 Force max component initial, final = 0.430819 2.17541e-11 Final line search alpha, max atom move = 1 2.17541e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.743 | 33.743 | 33.743 | 0.0 | 92.24 Neigh | 0.7505 | 0.7505 | 0.7505 | 0.0 | 2.05 Comm | 0.69617 | 0.69617 | 0.69617 | 0.0 | 1.90 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.002641 | 0.002641 | 0.002641 | 0.0 | 0.01 Other | | 1.389 | | | 3.80 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: 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 = 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 : 1606892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606892 -211.94639 -211.94639 21.695358 -60.895593 4.942382 121.03929 -211.94639 0 1606900 -211.94711 -211.94711 21.657732 -7.424016 42.32488 30.072332 -211.94711 0 1607000 -211.94742 -211.94742 -0.29037815 3.6058995 -8.1086819 3.631648 -211.94742 0 1607100 -211.94746 -211.94746 0.16385181 0.010025148 0.55003779 -0.068507499 -211.94746 0 1607200 -211.94746 -211.94746 -0.0182029 0.014974956 -0.038623449 -0.030960208 -211.94746 0 1607300 -211.94746 -211.94746 -0.02089512 -0.0095734437 -0.025324894 -0.027787022 -211.94746 0 1607400 -211.94746 -211.94746 0.0021504578 0.0063712647 0.0062417743 -0.0061616657 -211.94746 0 1607500 -211.94746 -211.94746 0.0015239359 0.0042394578 0.0024139316 -0.0020815818 -211.94746 0 1607544 -211.94746 -211.94746 0.0011700521 0.0011262161 0.0022382077 0.00014573253 -211.94746 0 Loop time of 21.2745 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.946386404 -211.947460931 -211.947460931 Force two-norm initial, final = 0.432147 1.20012e-05 Force max component initial, final = 0.379583 7.01976e-06 Final line search alpha, max atom move = 1 7.01976e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.795 | 18.795 | 18.795 | 0.0 | 88.35 Neigh | 1.3312 | 1.3312 | 1.3312 | 0.0 | 6.26 Comm | 0.25816 | 0.25816 | 0.25816 | 0.0 | 1.21 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.01 Other | | 0.8884 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 163 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 : 1607544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607544 -211.91003 -211.91003 14.02403 -48.942383 4.3463723 86.668101 -211.91003 0 1607600 -211.91066 -211.91066 0.37196273 0.32660321 0.49638337 0.29290161 -211.91066 0 1607700 -211.91068 -211.91068 -0.075452792 -0.36941458 0.16766826 -0.024612055 -211.91068 0 1607800 -211.91068 -211.91068 0.14350503 0.39075628 0.25064081 -0.210882 -211.91068 0 1607900 -211.91068 -211.91068 0.076787795 -0.29454777 0.092805631 0.43210552 -211.91068 0 1608000 -211.91068 -211.91068 -0.017281345 0.0024208589 -0.024269314 -0.029995579 -211.91068 0 1608100 -211.91068 -211.91068 -0.0039571952 0.00062524844 -0.011318584 -0.0011782498 -211.91068 0 1608200 -211.91068 -211.91068 -0.00076118548 -0.0019540163 -0.0015412087 0.0012116685 -211.91068 0 1608300 -211.91068 -211.91068 -2.1489478e-05 -0.00019635092 -0.0001036546 0.00023553709 -211.91068 0 1608359 -211.91068 -211.91068 -4.7090315e-08 -1.0241784e-06 1.1787047e-06 -2.9579717e-07 -211.91068 0 Loop time of 25.2944 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.910033362 -211.910680233 -211.910680233 Force two-norm initial, final = 0.318307 5.65656e-09 Force max component initial, final = 0.271841 3.69733e-09 Final line search alpha, max atom move = 1 3.69733e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 92.76 Neigh | 0.42995 | 0.42995 | 0.42995 | 0.0 | 1.70 Comm | 0.31976 | 0.31976 | 0.31976 | 0.0 | 1.26 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.01 Other | | 1.079 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1608359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608359 -211.88472 -211.88472 10.421891 -34.096896 3.3988 61.963768 -211.88472 0 1608400 -211.88501 -211.88501 -0.29228017 -6.3869804 -0.57352799 6.0836678 -211.88501 0 1608500 -211.88503 -211.88503 -0.10689913 -0.106131 -0.036982346 -0.17758404 -211.88503 0 1608600 -211.88503 -211.88503 0.091724017 0.17482879 0.010857619 0.089485646 -211.88503 0 1608700 -211.88503 -211.88503 -0.0068514855 -0.0056629315 -0.00059644115 -0.014295084 -211.88503 0 1608800 -211.88503 -211.88503 0.0088547057 0.019748808 0.003289792 0.0035255172 -211.88503 0 1608900 -211.88503 -211.88503 0.0062664392 0.011836723 -2.9579883e-05 0.0069921746 -211.88503 0 1609000 -211.88503 -211.88503 0.0027724704 0.0032541036 0.0012113494 0.0038519583 -211.88503 0 1609100 -211.88503 -211.88503 -0.00028244145 0.0038451373 -0.0086268717 0.00393441 -211.88503 0 1609200 -211.88503 -211.88503 0.00024827201 0.0015033382 -0.0023750584 0.0016165362 -211.88503 0 1609300 -211.88503 -211.88503 1.9643629e-05 4.7185003e-05 -3.4554571e-05 4.6300456e-05 -211.88503 0 1609400 -211.88503 -211.88503 1.6928653e-07 2.5054381e-07 6.941929e-08 1.8789647e-07 -211.88503 0 1609500 -211.88503 -211.88503 4.3223576e-09 3.5514519e-09 4.624969e-09 4.7906519e-09 -211.88503 0 1609557 -211.88503 -211.88503 3.161123e-10 4.1561691e-10 -1.3898232e-11 5.466182e-10 -211.88503 0 Loop time of 36.4978 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.884715679 -211.885030688 -211.885030688 Force two-norm initial, final = 0.226154 2.54074e-12 Force max component initial, final = 0.194379 1.71463e-12 Final line search alpha, max atom move = 1 1.71463e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.178 | 34.178 | 34.178 | 0.0 | 93.64 Neigh | 0.31376 | 0.31376 | 0.31376 | 0.0 | 0.86 Comm | 0.51019 | 0.51019 | 0.51019 | 0.0 | 1.40 Output | 0.02081 | 0.02081 | 0.02081 | 0.0 | 0.06 Modify | 0.018868 | 0.018868 | 0.018868 | 0.0 | 0.05 Other | | 1.456 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1609557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609557 -211.87104 -211.87104 5.851367 -17.468455 2.3007855 32.721771 -211.87104 0 1609600 -211.87113 -211.87113 1.5952127 2.2098025 -2.3882451 4.9640806 -211.87113 0 1609700 -211.87113 -211.87113 0.1293697 0.25705974 0.69823696 -0.56718761 -211.87113 0 1609800 -211.87113 -211.87113 -0.10828139 -0.022176718 0.1173922 -0.42005967 -211.87113 0 1609900 -211.87114 -211.87114 -0.25415517 -0.045217388 -0.2846446 -0.43260352 -211.87114 0 1610000 -211.87114 -211.87114 8.5618869e-06 0.043373435 -0.0077307579 -0.035616992 -211.87114 0 1610100 -211.87114 -211.87114 -0.0020068467 -0.003795528 -0.0045231095 0.0022980975 -211.87114 0 1610200 -211.87114 -211.87114 1.193992e-05 1.6969816e-05 1.7379739e-05 1.4702032e-06 -211.87114 0 1610300 -211.87114 -211.87114 -3.9995018e-07 9.1361559e-07 1.3828098e-06 -3.4962759e-06 -211.87114 0 1610374 -211.87114 -211.87114 2.2660992e-08 2.9178033e-08 3.9659719e-08 -8.5477521e-10 -211.87114 0 Loop time of 24.9767 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 = -211.871039358 -211.871135541 -211.871135541 Force two-norm initial, final = 0.118953 1.6418e-10 Force max component initial, final = 0.102656 1.24426e-10 Final line search alpha, max atom move = 1 1.24426e-10 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.404 | 23.404 | 23.404 | 0.0 | 93.70 Neigh | 0.23948 | 0.23948 | 0.23948 | 0.0 | 0.96 Comm | 0.32935 | 0.32935 | 0.32935 | 0.0 | 1.32 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.01 Other | | 1.001 | | | 4.01 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: 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 = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610374 -211.86944 -211.86944 1.8410947 -2.349416 1.8405975 6.0321026 -211.86944 0 1610400 -211.86944 -211.86944 1.0039463 1.7286554 -0.15790214 1.4410858 -211.86944 0 1610500 -211.86945 -211.86945 0.16439071 0.0095379478 0.33025638 0.1533778 -211.86945 0 1610600 -211.86945 -211.86945 0.0047805921 -0.059774643 -0.00054018637 0.074656606 -211.86945 0 1610700 -211.86945 -211.86945 -0.0040448878 -0.023437316 0.0044762341 0.0068264187 -211.86945 0 1610800 -211.86945 -211.86945 -0.027969817 -0.01842984 -0.021423455 -0.044056158 -211.86945 0 1610876 -211.86945 -211.86945 -0.0017632908 -0.014741208 0.010027922 -0.00057658662 -211.86945 0 Loop time of 15.3488 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.869437822 -211.869445141 -211.869445141 Force two-norm initial, final = 0.0220827 5.61771e-05 Force max component initial, final = 0.0189253 4.62506e-05 Final line search alpha, max atom move = 1 4.62506e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.263 | 14.263 | 14.263 | 0.0 | 92.92 Neigh | 0.045332 | 0.045332 | 0.045332 | 0.0 | 0.30 Comm | 0.23847 | 0.23847 | 0.23847 | 0.0 | 1.55 Output | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.11 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.01 Other | | 0.7846 | | | 5.11 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: 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 : 1610876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610876 -211.8799 -211.8799 -5.5894192 9.8333009 -2.1881376 -24.413421 -211.8799 0 1610900 -211.87995 -211.87995 -0.25382288 -0.54121557 0.77517122 -0.99542427 -211.87995 0 1611000 -211.87995 -211.87995 -0.23250062 -0.56516044 0.24402219 -0.37636361 -211.87995 0 1611100 -211.87995 -211.87995 0.057046978 0.089372227 0.061591986 0.020176721 -211.87995 0 1611200 -211.87995 -211.87995 -0.011512797 -0.013798988 -0.054449062 0.03370966 -211.87995 0 1611263 -211.87995 -211.87995 0.00019229421 0.0015608335 0.00058513554 -0.0015690865 -211.87995 0 Loop time of 12.0445 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.879899052 -211.879954538 -211.879954538 Force two-norm initial, final = 0.0847513 1.36771e-05 Force max component initial, final = 0.0765962 4.92301e-06 Final line search alpha, max atom move = 1 4.92301e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 93.74 Neigh | 0.14541 | 0.14541 | 0.14541 | 0.0 | 1.21 Comm | 0.1413 | 0.1413 | 0.1413 | 0.0 | 1.17 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.01 Other | | 0.466 | | | 3.87 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: 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 = 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 : 1611263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611263 -211.90211 -211.90211 -6.557044 29.88856 -1.336947 -48.222745 -211.90211 0 1611300 -211.90233 -211.90233 1.5180115 7.4880413 -3.6441375 0.71013065 -211.90233 0 1611400 -211.90234 -211.90234 0.2340642 1.1218038 -0.12866663 -0.2909446 -211.90234 0 1611500 -211.90234 -211.90234 0.054918261 0.34333959 -0.061595223 -0.11698959 -211.90234 0 1611600 -211.90234 -211.90234 0.029075046 0.022425036 0.11339148 -0.048591383 -211.90234 0 1611700 -211.90234 -211.90234 0.0015606607 -0.00085470365 -0.0075019837 0.013038669 -211.90234 0 1611800 -211.90234 -211.90234 -0.00026810274 -0.00059426704 0.0028867104 -0.0030967516 -211.90234 0 1611900 -211.90234 -211.90234 1.1511922e-07 -3.1472164e-05 -0.00017139455 0.00020321207 -211.90234 0 1612000 -211.90234 -211.90234 -9.3599584e-06 -1.3772663e-05 -1.3804182e-05 -5.0303015e-07 -211.90234 0 1612100 -211.90234 -211.90234 6.212696e-09 9.4063812e-10 6.8781857e-09 1.0819264e-08 -211.90234 0 1612187 -211.90234 -211.90234 -2.6915291e-10 2.2384106e-11 -7.1820187e-10 -1.1164095e-10 -211.90234 0 Loop time of 28.3202 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 = -211.902111685 -211.902343085 -211.902343085 Force two-norm initial, final = 0.181587 2.73701e-12 Force max component initial, final = 0.151289 2.25311e-12 Final line search alpha, max atom move = 1 2.25311e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.478 | 26.478 | 26.478 | 0.0 | 93.49 Neigh | 0.2246 | 0.2246 | 0.2246 | 0.0 | 0.79 Comm | 0.41528 | 0.41528 | 0.41528 | 0.0 | 1.47 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 0.01 Other | | 1.2 | | | 4.24 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: 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 = 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 : 1612187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612187 -211.9355 -211.9355 -13.055374 43.963861 -2.8180875 -80.311896 -211.9355 0 1612200 -211.93592 -211.93592 -2.6518498 -6.0388292 6.5524224 -8.4691425 -211.93592 0 1612300 -211.93601 -211.93601 -0.16864228 0.96351728 -2.5740841 1.1046399 -211.93601 0 1612400 -211.93602 -211.93602 -1.1939422 -1.009007 -0.73810185 -1.8347178 -211.93602 0 1612500 -211.93602 -211.93602 -0.042902498 -0.73109675 0.31300044 0.28938882 -211.93602 0 1612600 -211.93602 -211.93602 0.1387215 0.23580966 0.35346108 -0.17310623 -211.93602 0 1612700 -211.93602 -211.93602 0.095830477 0.082383135 0.02495831 0.18014999 -211.93602 0 1612800 -211.93602 -211.93602 0.025940127 0.053834379 -0.04449391 0.068479911 -211.93602 0 1612900 -211.93602 -211.93602 -0.038404504 -0.048223499 -0.047196333 -0.01979368 -211.93602 0 1613000 -211.93602 -211.93602 -7.8809931e-05 -0.0019724206 0.00022326249 0.0015127283 -211.93602 0 1613100 -211.93602 -211.93602 0.0004156689 0.00020634518 0.00074144883 0.0002992127 -211.93602 0 1613200 -211.93602 -211.93602 -8.2259206e-05 -0.00011074131 8.9079248e-05 -0.00022511555 -211.93602 0 1613300 -211.93602 -211.93602 -4.1134055e-08 5.6759466e-08 -1.1303425e-07 -6.7127381e-08 -211.93602 0 1613393 -211.93602 -211.93602 -1.8190047e-08 -4.6293206e-09 -2.7693974e-08 -2.2246846e-08 -211.93602 0 Loop time of 37.7462 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 = -211.935503105 -211.936024543 -211.936024543 Force two-norm initial, final = 0.292275 1.18758e-10 Force max component initial, final = 0.251942 8.68728e-11 Final line search alpha, max atom move = 1 8.68728e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.654 | 34.654 | 34.654 | 0.0 | 91.81 Neigh | 0.96627 | 0.96627 | 0.96627 | 0.0 | 2.56 Comm | 0.61737 | 0.61737 | 0.61737 | 0.0 | 1.64 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.0026519 | 0.0026519 | 0.0026519 | 0.0 | 0.01 Other | | 1.505 | | | 3.99 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: 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 = 131 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 : 1613393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613393 -211.979 -211.979 -18.17627 54.720778 -2.3992188 -106.85037 -211.979 0 1613400 -211.9796 -211.9796 1.1598813 -1.9053232 3.2371307 2.1478365 -211.9796 0 1613500 -211.97988 -211.97988 1.1142471 3.0045443 0.93724386 -0.5990467 -211.97988 0 1613600 -211.97992 -211.97992 0.22163968 0.074043616 0.45116165 0.13971377 -211.97992 0 1613700 -211.97992 -211.97992 0.0020354773 0.24591763 -0.19385431 -0.045956894 -211.97992 0 1613800 -211.97992 -211.97992 0.0043747454 0.047333682 -0.055381878 0.021172432 -211.97992 0 1613900 -211.97992 -211.97992 -0.0037859411 -0.0062530501 -0.0040543717 -0.0010504016 -211.97992 0 1614000 -211.97992 -211.97992 -0.0001860679 -0.0013677018 0.00054731988 0.00026217818 -211.97992 0 1614100 -211.97992 -211.97992 5.0524086e-06 5.7549655e-06 4.2631059e-06 5.1391546e-06 -211.97992 0 1614200 -211.97992 -211.97992 -4.2102635e-09 -1.7239159e-08 -5.3083593e-08 5.7691962e-08 -211.97992 0 1614300 -211.97992 -211.97992 2.4509399e-10 -9.98251e-11 -3.1269995e-11 8.6637707e-10 -211.97992 0 1614400 -211.97992 -211.97992 -1.2819552e-09 -6.4151339e-11 2.9576009e-10 -4.0774742e-09 -211.97992 0 1614419 -211.97992 -211.97992 8.8939616e-10 4.964155e-10 9.5594893e-10 1.2158241e-09 -211.97992 0 Loop time of 32.1459 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.979003795 -211.979923413 -211.979923413 Force two-norm initial, final = 0.382984 5.21665e-12 Force max component initial, final = 0.335159 3.81413e-12 Final line search alpha, max atom move = 1 3.81413e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.179 | 29.179 | 29.179 | 0.0 | 90.77 Neigh | 1.0916 | 1.0916 | 1.0916 | 0.0 | 3.40 Comm | 0.59474 | 0.59474 | 0.59474 | 0.0 | 1.85 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.07 Other | | 1.257 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1614419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614419 -212.03122 -212.03122 -19.845432 67.372397 -4.3883023 -122.52039 -212.03122 0 1614500 -212.03248 -212.03248 0.68952264 1.4799343 2.5214281 -1.9327945 -212.03248 0 1614600 -212.0325 -212.0325 0.02200376 -0.26633462 0.53695324 -0.20460734 -212.0325 0 1614700 -212.0325 -212.0325 0.061918984 0.28768705 -0.13134225 0.029412149 -212.0325 0 1614800 -212.0325 -212.0325 -0.0018532797 -0.037830571 0.057360902 -0.025090171 -212.0325 0 1614900 -212.0325 -212.0325 0.011261985 0.00080148161 0.033654318 -0.00066984547 -212.0325 0 1614974 -212.0325 -212.0325 -0.0035890391 -0.0053671988 -0.003466934 -0.0019329846 -212.0325 0 Loop time of 17.3631 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.031220511 -212.032497835 -212.032497835 Force two-norm initial, final = 0.446391 2.43827e-05 Force max component initial, final = 0.384248 1.68259e-05 Final line search alpha, max atom move = 1 1.68259e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.007 | 16.007 | 16.007 | 0.0 | 92.19 Neigh | 0.3881 | 0.3881 | 0.3881 | 0.0 | 2.24 Comm | 0.22674 | 0.22674 | 0.22674 | 0.0 | 1.31 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.017522 | 0.017522 | 0.017522 | 0.0 | 0.10 Other | | 0.7233 | | | 4.17 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: 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 = 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 : 1614974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614974 -212.0899 -212.0899 -25.084431 71.201103 -5.754786 -140.69961 -212.0899 0 1615000 -212.09134 -212.09134 2.6079629 15.335697 -17.181879 9.6700702 -212.09134 0 1615100 -212.09152 -212.09152 0.49850422 -0.56470281 1.8385194 0.22169604 -212.09152 0 1615200 -212.09153 -212.09153 0.075513769 0.71171916 1.2310811 -1.716259 -212.09153 0 1615300 -212.09153 -212.09153 -0.71416606 -0.03693414 -1.6928901 -0.41267391 -212.09153 0 1615400 -212.09154 -212.09154 -0.032172234 -0.052949372 -0.020751718 -0.02281561 -212.09154 0 1615500 -212.09154 -212.09154 0.0074596071 0.0076486595 0.0062362422 0.0084939197 -212.09154 0 1615600 -212.09154 -212.09154 -0.00019494151 -0.0013181013 0.00017443427 0.00055884244 -212.09154 0 1615699 -212.09154 -212.09154 7.6957847e-06 1.3454706e-05 7.9590074e-06 1.6736401e-06 -212.09154 0 Loop time of 22.7093 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.089901999 -212.091540044 -212.091540044 Force two-norm initial, final = 0.503327 1.78066e-07 Force max component initial, final = 0.44119 4.21701e-08 Final line search alpha, max atom move = 0.5 2.10851e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.752 | 20.752 | 20.752 | 0.0 | 91.38 Neigh | 0.83436 | 0.83436 | 0.83436 | 0.0 | 3.67 Comm | 0.35729 | 0.35729 | 0.35729 | 0.0 | 1.57 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.01 Other | | 0.7639 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1615699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615699 -212.15252 -212.15252 -25.685578 74.503502 -4.0137667 -147.54647 -212.15252 0 1615700 -212.15267 -212.15267 17.467822 27.599435 5.67764 19.126392 -212.15267 0 1615800 -212.15437 -212.15437 1.8077604 5.1661102 -5.5967453 5.8539162 -212.15437 0 1615900 -212.15437 -212.15437 -0.0022022192 0.15850357 -0.28851471 0.12340448 -212.15437 0 1616000 -212.15438 -212.15438 -0.10619196 -0.24596186 -0.33651171 0.26389769 -212.15438 0 1616100 -212.15438 -212.15438 -0.029186711 -0.17212907 0.11722953 -0.032660593 -212.15438 0 1616200 -212.15438 -212.15438 -0.048136651 -0.039133814 -0.037517894 -0.067758244 -212.15438 0 1616300 -212.15438 -212.15438 -0.0043386857 -0.0059773382 -0.0040016473 -0.0030370717 -212.15438 0 1616400 -212.15438 -212.15438 -0.010712784 -0.0062519332 -0.010713658 -0.015172761 -212.15438 0 1616500 -212.15438 -212.15438 -6.4471289e-07 -2.9605552e-07 -8.1959343e-07 -8.1848972e-07 -212.15438 0 1616588 -212.15438 -212.15438 -8.9485108e-09 4.0615952e-09 -1.1001793e-07 7.9110804e-08 -212.15438 0 Loop time of 27.6401 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 = -212.152524071 -212.154375732 -212.154375732 Force two-norm initial, final = 0.527473 8.20458e-10 Force max component initial, final = 0.462568 3.44882e-10 Final line search alpha, max atom move = 1 3.44882e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.448 | 25.448 | 25.448 | 0.0 | 92.07 Neigh | 0.73915 | 0.73915 | 0.73915 | 0.0 | 2.67 Comm | 0.34453 | 0.34453 | 0.34453 | 0.0 | 1.25 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 0.01 Other | | 1.107 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1616588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616588 -212.2157 -212.2157 -26.388793 71.724998 -1.6987536 -149.19262 -212.2157 0 1616600 -212.21719 -212.21719 -4.3293065 -7.9802793 -6.1283941 1.1207539 -212.21719 0 1616700 -212.21757 -212.21757 -0.13998221 0.5979267 -1.9251848 0.90731151 -212.21757 0 1616800 -212.21759 -212.21759 2.1621265 2.8727286 2.1885496 1.4251011 -212.21759 0 1616900 -212.2176 -212.2176 0.4474855 0.24217008 0.74173976 0.35854667 -212.2176 0 1617000 -212.21761 -212.21761 0.075151852 0.038390796 0.13916873 0.047896026 -212.21761 0 1617100 -212.21761 -212.21761 -0.0037627605 0.0076235939 -0.0097109137 -0.0092009618 -212.21761 0 1617200 -212.21761 -212.21761 -0.0013593932 -0.00017893234 -0.0032179863 -0.00068126089 -212.21761 0 1617300 -212.21761 -212.21761 -0.00011861597 -0.00012087115 -0.00012165303 -0.00011332374 -212.21761 0 1617357 -212.21761 -212.21761 -2.7393588e-09 -2.5204694e-08 1.5484543e-08 1.502075e-09 -212.21761 0 Loop time of 24.5496 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.215704496 -212.217605723 -212.217605723 Force two-norm initial, final = 0.528103 5.28864e-09 Force max component initial, final = 0.467638 9.81457e-10 Final line search alpha, max atom move = 0.5 4.90729e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.872 | 21.872 | 21.872 | 0.0 | 89.09 Neigh | 1.2989 | 1.2989 | 1.2989 | 0.0 | 5.29 Comm | 0.32948 | 0.32948 | 0.32948 | 0.0 | 1.34 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.01 Other | | 1.047 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617357 -212.27563 -212.27563 -25.930166 63.422576 0.0056775895 -141.21875 -212.27563 0 1617400 -212.27718 -212.27718 -0.84211609 -9.3749863 4.7099426 2.1386955 -212.27718 0 1617500 -212.27736 -212.27736 -0.322975 -0.36684831 -0.67874152 0.076664828 -212.27736 0 1617600 -212.27736 -212.27736 0.27116097 0.38866917 0.40819164 0.016622108 -212.27736 0 1617700 -212.27736 -212.27736 -0.27073736 -0.29633974 -0.31297642 -0.20289591 -212.27736 0 1617800 -212.27736 -212.27736 -0.097280464 -0.060500609 -0.19180444 -0.039536344 -212.27736 0 1617900 -212.27736 -212.27736 -0.0053275462 0.0211176 -0.046183635 0.009083397 -212.27736 0 1618000 -212.27736 -212.27736 -9.9885184e-06 -3.7377553e-06 -1.111385e-05 -1.511395e-05 -212.27736 0 1618100 -212.27736 -212.27736 -7.4476169e-07 -5.928091e-06 -7.6664574e-06 1.1360263e-05 -212.27736 0 1618117 -212.27736 -212.27736 4.2679209e-08 7.866393e-07 1.0987767e-06 -1.7573784e-06 -212.27736 0 Loop time of 23.9012 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.275633767 -212.277357508 -212.277357508 Force two-norm initial, final = 0.493921 9.43862e-09 Force max component initial, final = 0.442559 5.50849e-09 Final line search alpha, max atom move = 1 5.50849e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.786 | 21.786 | 21.786 | 0.0 | 91.15 Neigh | 0.73275 | 0.73275 | 0.73275 | 0.0 | 3.07 Comm | 0.27793 | 0.27793 | 0.27793 | 0.0 | 1.16 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.04242 | 0.04242 | 0.04242 | 0.0 | 0.18 Other | | 1.062 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1618117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618117 -212.32804 -212.32804 -21.786362 50.111894 5.0918147 -120.56279 -212.32804 0 1618200 -212.32932 -212.32932 3.8907148 0.25529864 6.7904713 4.6263744 -212.32932 0 1618300 -212.32936 -212.32936 1.2468305 5.8039777 2.2590526 -4.3225389 -212.32936 0 1618400 -212.32936 -212.32936 0.12336923 0.077670561 0.32712566 -0.03468854 -212.32936 0 1618500 -212.32936 -212.32936 0.010636767 0.27560918 -0.36916792 0.12546904 -212.32936 0 1618600 -212.32936 -212.32936 0.014721131 -0.017389304 0.025716701 0.035835995 -212.32936 0 1618700 -212.32936 -212.32936 0.0056460152 0.0097798619 0.0081105339 -0.00095235019 -212.32936 0 1618800 -212.32936 -212.32936 0.0080572584 -0.018619647 0.057142272 -0.01435085 -212.32936 0 1618900 -212.32936 -212.32936 -0.01151366 -0.01415077 -0.01549503 -0.0048951788 -212.32936 0 1619000 -212.32936 -212.32936 -9.0524742e-05 -6.5204627e-05 -9.4896598e-05 -0.000111473 -212.32936 0 1619100 -212.32936 -212.32936 1.0296856e-07 1.4798653e-07 2.6397731e-08 1.3452141e-07 -212.32936 0 1619191 -212.32936 -212.32936 3.9125177e-08 4.9742141e-08 6.8698843e-08 -1.065454e-09 -212.32936 0 Loop time of 33.3677 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 = -212.328037797 -212.32936005 -212.32936005 Force two-norm initial, final = 0.41729 3.86026e-10 Force max component initial, final = 0.377755 2.15227e-10 Final line search alpha, max atom move = 1 2.15227e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.27 | 30.27 | 30.27 | 0.0 | 90.72 Neigh | 0.98911 | 0.98911 | 0.98911 | 0.0 | 2.96 Comm | 0.57645 | 0.57645 | 0.57645 | 0.0 | 1.73 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0023108 | 0.0023108 | 0.0023108 | 0.0 | 0.01 Other | | 1.53 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1619191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619191 -212.36878 -212.36878 -17.211965 32.397763 9.3432442 -93.376902 -212.36878 0 1619200 -212.36929 -212.36929 -16.249687 -0.34760834 -30.585889 -17.815563 -212.36929 0 1619300 -212.36956 -212.36956 0.59268451 0.56147602 0.64803919 0.5685383 -212.36956 0 1619400 -212.36957 -212.36957 0.09485537 0.25901896 -0.14140408 0.16695123 -212.36957 0 1619500 -212.36957 -212.36957 -0.026567532 -0.007821159 -0.05241156 -0.019469878 -212.36957 0 1619600 -212.36957 -212.36957 0.016158373 0.037372747 0.036362793 -0.02526042 -212.36957 0 1619700 -212.36957 -212.36957 0.0018165252 0.0024049839 0.0061441338 -0.003099542 -212.36957 0 1619800 -212.36957 -212.36957 6.6338114e-06 3.8171896e-06 -2.5353413e-06 1.8619586e-05 -212.36957 0 1619900 -212.36957 -212.36957 2.3244604e-08 1.040022e-06 -5.1275281e-07 -4.575354e-07 -212.36957 0 1619984 -212.36957 -212.36957 3.6353833e-09 1.8777411e-09 -1.4043277e-08 2.3071686e-08 -212.36957 0 Loop time of 24.6075 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 = -212.36877841 -212.369569377 -212.369569377 Force two-norm initial, final = 0.317309 9.47409e-11 Force max component initial, final = 0.292526 7.22889e-11 Final line search alpha, max atom move = 1 7.22889e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.71 | 22.71 | 22.71 | 0.0 | 92.29 Neigh | 0.42511 | 0.42511 | 0.42511 | 0.0 | 1.73 Comm | 0.49427 | 0.49427 | 0.49427 | 0.0 | 2.01 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.01 Other | | 0.9756 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1619984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619984 -212.39447 -212.39447 -12.549241 11.310444 12.181492 -61.139659 -212.39447 0 1620000 -212.39472 -212.39472 12.778046 8.5890383 1.8370818 27.908017 -212.39472 0 1620100 -212.39479 -212.39479 -0.82495292 1.9851888 -0.65128496 -3.8087626 -212.39479 0 1620200 -212.3948 -212.3948 -0.44663239 0.21635646 -0.56904972 -0.98720393 -212.3948 0 1620300 -212.3948 -212.3948 -0.37933827 -0.65420085 0.056054339 -0.53986829 -212.3948 0 1620400 -212.3948 -212.3948 -0.078278414 0.03775379 -0.570762 0.29817296 -212.3948 0 1620500 -212.3948 -212.3948 0.025625622 0.039965557 0.024773044 0.012138264 -212.3948 0 1620600 -212.3948 -212.3948 -0.0013176961 0.0022571897 -0.0056585568 -0.00055172111 -212.3948 0 1620700 -212.3948 -212.3948 9.1563566e-05 6.9842479e-05 0.00010045328 0.00010439493 -212.3948 0 1620799 -212.3948 -212.3948 -0.00035812583 -0.00052745122 -0.00044976338 -9.7162895e-05 -212.3948 0 Loop time of 25.5921 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 = -212.394473294 -212.394804774 -212.394804774 Force two-norm initial, final = 0.202512 2.20941e-06 Force max component initial, final = 0.191513 1.65194e-06 Final line search alpha, max atom move = 1 1.65194e-06 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.195 | 23.195 | 23.195 | 0.0 | 90.63 Neigh | 0.8814 | 0.8814 | 0.8814 | 0.0 | 3.44 Comm | 0.38537 | 0.38537 | 0.38537 | 0.0 | 1.51 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.09 Other | | 1.108 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620799 -212.40321 -212.40321 -4.781993 -13.222929 20.425632 -21.548682 -212.40321 0 1620800 -212.40322 -212.40322 4.4084689 0.53867341 5.7461968 6.9405365 -212.40322 0 1620900 -212.40326 -212.40326 -1.0126225 -0.47524738 -1.9647226 -0.59789744 -212.40326 0 1621000 -212.40326 -212.40326 0.15262362 0.68963857 -0.17434381 -0.057423912 -212.40326 0 1621100 -212.40326 -212.40326 0.12137163 0.15589542 -0.14302163 0.35124109 -212.40326 0 1621200 -212.40326 -212.40326 0.04488633 0.054339425 0.075978526 0.0043410401 -212.40326 0 1621300 -212.40327 -212.40327 0.027039604 0.019653084 0.045482438 0.015983291 -212.40327 0 1621400 -212.40327 -212.40327 0.0037392226 0.0077479728 0.0029127891 0.00055690583 -212.40327 0 1621500 -212.40327 -212.40327 0.0077133277 0.0053687313 0.011432102 0.0063391498 -212.40327 0 1621600 -212.40327 -212.40327 -8.5070593e-05 -6.7132175e-05 -0.00015862943 -2.9450178e-05 -212.40327 0 1621650 -212.40327 -212.40327 -1.3250002e-05 -2.7407304e-05 -6.1860354e-08 -1.2280843e-05 -212.40327 0 Loop time of 25.8007 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.403213923 -212.403265057 -212.403265057 Force two-norm initial, final = 0.102956 1.05576e-07 Force max component initial, final = 0.0674934 8.58449e-08 Final line search alpha, max atom move = 1 8.58449e-08 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.285 | 24.285 | 24.285 | 0.0 | 94.13 Neigh | 0.065993 | 0.065993 | 0.065993 | 0.0 | 0.26 Comm | 0.29367 | 0.29367 | 0.29367 | 0.0 | 1.14 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.09 Other | | 1.133 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1621650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621650 -212.39487 -212.39487 4.3015161 -35.587015 27.306575 21.184988 -212.39487 0 1621700 -212.39493 -212.39493 -1.1076605 -1.0415461 -1.3069782 -0.97445734 -212.39493 0 1621800 -212.39493 -212.39493 0.21999619 -0.102654 0.56534788 0.19729469 -212.39493 0 1621900 -212.39493 -212.39493 7.2564148e-05 0.33677699 -0.0003101776 -0.33624912 -212.39493 0 1622000 -212.39493 -212.39493 -0.015414195 -0.021239747 0.019380419 -0.044383255 -212.39493 0 1622100 -212.39493 -212.39493 0.00039681499 0.0045714828 0.00048069786 -0.0038617357 -212.39493 0 1622200 -212.39493 -212.39493 -0.0013248465 -0.0008376297 -0.0020467086 -0.001090201 -212.39493 0 1622300 -212.39493 -212.39493 1.9969e-05 0.00035242986 -0.00045020435 0.00015768149 -212.39493 0 1622400 -212.39493 -212.39493 2.3761769e-06 -9.6637087e-05 3.7637069e-05 6.6128549e-05 -212.39493 0 1622500 -212.39493 -212.39493 1.3819608e-08 -1.2999746e-06 1.0790876e-06 2.6234582e-07 -212.39493 0 1622584 -212.39493 -212.39493 -2.7530018e-09 1.0820355e-08 -5.8054464e-08 3.8975104e-08 -212.39493 0 Loop time of 28.3968 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394869747 -212.394933635 -212.394933635 Force two-norm initial, final = 0.156124 2.22512e-10 Force max component initial, final = 0.11146 1.8181e-10 Final line search alpha, max atom move = 1 1.8181e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.707 | 26.707 | 26.707 | 0.0 | 94.05 Neigh | 0.060262 | 0.060262 | 0.060262 | 0.0 | 0.21 Comm | 0.50706 | 0.50706 | 0.50706 | 0.0 | 1.79 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.08 Other | | 1.099 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1622584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622584 -212.37142 -212.37142 9.1651298 -58.009854 30.514844 54.990399 -212.37142 0 1622600 -212.37167 -212.37167 -3.1114426 -7.5895641 1.8303152 -3.5750788 -212.37167 0 1622700 -212.37172 -212.37172 -1.0650946 -1.2567034 -0.002214827 -1.9363655 -212.37172 0 1622800 -212.37172 -212.37172 -0.079519333 0.025121285 -0.10566825 -0.15801103 -212.37172 0 1622900 -212.37172 -212.37172 -0.015127479 -0.059859747 0.039679962 -0.025202651 -212.37172 0 1623000 -212.37172 -212.37172 -0.00078164 -0.00063792479 -0.002462392 0.00075539675 -212.37172 0 1623100 -212.37172 -212.37172 -0.00011368341 -0.00011730935 -0.00017747607 -4.6264824e-05 -212.37172 0 1623200 -212.37172 -212.37172 -2.6737437e-06 -4.0210165e-06 -1.3660261e-06 -2.6341884e-06 -212.37172 0 1623227 -212.37172 -212.37172 5.0498794e-07 -2.1633792e-06 -9.8275056e-08 3.7766181e-06 -212.37172 0 Loop time of 19.9837 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.371417305 -212.371720586 -212.371720586 Force two-norm initial, final = 0.270624 1.57153e-08 Force max component initial, final = 0.181694 1.18277e-08 Final line search alpha, max atom move = 1 1.18277e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 91.91 Neigh | 0.37023 | 0.37023 | 0.37023 | 0.0 | 1.85 Comm | 0.21255 | 0.21255 | 0.21255 | 0.0 | 1.06 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.11 Other | | 1.011 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1623227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623227 -212.33616 -212.33616 16.351232 -69.901496 34.21899 84.7362 -212.33616 0 1623300 -212.3368 -212.3368 -2.8482843 -5.2490207 -5.5123618 2.2165295 -212.3368 0 1623400 -212.33682 -212.33682 -0.23748119 0.17631044 -0.14999683 -0.73875718 -212.33682 0 1623500 -212.33682 -212.33682 -0.047264954 -0.066270604 0.040043658 -0.11556792 -212.33682 0 1623600 -212.33682 -212.33682 0.0011319339 0.011965423 0.014231146 -0.022800768 -212.33682 0 1623700 -212.33682 -212.33682 3.7766774e-05 -0.0017363873 0.0015874734 0.00026221414 -212.33682 0 1623800 -212.33682 -212.33682 4.0184825e-05 2.9558507e-05 4.3649535e-05 4.7346432e-05 -212.33682 0 1623900 -212.33682 -212.33682 7.7087982e-08 1.3431297e-07 2.6126366e-08 7.0824614e-08 -212.33682 0 1624000 -212.33682 -212.33682 -3.4950117e-10 3.13874e-09 -8.3813399e-11 -4.1034301e-09 -212.33682 0 1624100 -212.33682 -212.33682 -1.1803715e-10 1.6227582e-10 -5.8755238e-11 -4.5763203e-10 -212.33682 0 1624161 -212.33682 -212.33682 -1.5832417e-10 4.5696886e-10 -8.8872543e-10 -4.3215939e-11 -212.33682 0 Loop time of 28.7913 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.336157357 -212.336824921 -212.336824921 Force two-norm initial, final = 0.364778 3.38651e-12 Force max component initial, final = 0.26542 2.7836e-12 Final line search alpha, max atom move = 1 2.7836e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.355 | 26.355 | 26.355 | 0.0 | 91.54 Neigh | 0.64007 | 0.64007 | 0.64007 | 0.0 | 2.22 Comm | 0.44287 | 0.44287 | 0.44287 | 0.0 | 1.54 Output | 0.016648 | 0.016648 | 0.016648 | 0.0 | 0.06 Modify | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.01 Other | | 1.335 | | | 4.64 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: 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 = 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 : 1624161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624161 -212.29341 -212.29341 16.311678 -83.703277 34.769593 97.868719 -212.29341 0 1624200 -212.29426 -212.29426 -1.0200264 -2.4005143 0.89107007 -1.5506349 -212.29426 0 1624300 -212.29432 -212.29432 1.4062674 -0.96854827 2.955162 2.2321884 -212.29432 0 1624400 -212.29433 -212.29433 0.22578282 0.84467359 0.30531368 -0.47263881 -212.29433 0 1624500 -212.29433 -212.29433 0.031746427 -0.21606606 -0.28262136 0.5939267 -212.29433 0 1624600 -212.29433 -212.29433 -0.2095179 -0.22665234 -0.22503095 -0.1768704 -212.29433 0 1624700 -212.29433 -212.29433 0.16974321 0.14725633 0.2089539 0.1530194 -212.29433 0 1624800 -212.29433 -212.29433 0.08894687 0.087040966 0.0010305928 0.17876905 -212.29433 0 1624900 -212.29433 -212.29433 0.022061384 0.025265395 0.073961811 -0.033043053 -212.29433 0 1625000 -212.29433 -212.29433 -0.0019840041 1.8521901e-05 -0.0017471471 -0.0042233871 -212.29433 0 1625100 -212.29433 -212.29433 -7.9672566e-05 -9.5401958e-05 -0.00014049399 -3.1217543e-06 -212.29433 0 1625200 -212.29433 -212.29433 0.00011520157 8.2987692e-05 7.3542131e-06 0.00025526279 -212.29433 0 1625300 -212.29433 -212.29433 -8.5465535e-08 4.7412898e-08 -1.9508625e-07 -1.0872325e-07 -212.29433 0 1625400 -212.29433 -212.29433 3.0416675e-09 6.4557973e-09 4.4749355e-09 -1.8057303e-09 -212.29433 0 1625500 -212.29433 -212.29433 -1.0220236e-09 -1.7635899e-09 -3.4156667e-09 2.1131857e-09 -212.29433 0 1625600 -212.29433 -212.29433 4.2076929e-09 5.8196493e-09 1.4377823e-10 6.6596512e-09 -212.29433 0 1625606 -212.29433 -212.29433 -5.3103139e-10 1.3556112e-09 -1.4555415e-09 -1.4931639e-09 -212.29433 0 Loop time of 44.6993 on 1 procs for 1445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.293411449 -212.29432926 -212.29432926 Force two-norm initial, final = 0.423418 8.84174e-12 Force max component initial, final = 0.306592 4.67687e-12 Final line search alpha, max atom move = 1 4.67687e-12 Iterations, force evaluations = 1445 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.303 | 41.303 | 41.303 | 0.0 | 92.40 Neigh | 0.7823 | 0.7823 | 0.7823 | 0.0 | 1.75 Comm | 0.7448 | 0.7448 | 0.7448 | 0.0 | 1.67 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.00 Modify | 0.044003 | 0.044003 | 0.044003 | 0.0 | 0.10 Other | | 1.825 | | | 4.08 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: 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 = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625606 -212.3282 -212.3282 -10.691704 3.965137 34.734732 -70.774981 -212.3282 0 1625700 -212.32872 -212.32872 -2.5151566 -1.1243205 -1.1165383 -5.304611 -212.32872 0 1625800 -212.32874 -212.32874 0.67110973 1.0807265 0.55115518 0.38144751 -212.32874 0 1625900 -212.32874 -212.32874 -0.40753105 -0.27908295 -0.35896882 -0.58454139 -212.32874 0 1626000 -212.32874 -212.32874 -0.023694151 -0.022108489 -0.024392866 -0.024581098 -212.32874 0 1626100 -212.32874 -212.32874 -0.056619366 -0.092538544 -0.021338909 -0.055980644 -212.32874 0 1626200 -212.32874 -212.32874 -0.0085815602 0.012469347 -0.068069507 0.029855479 -212.32874 0 1626300 -212.32874 -212.32874 -0.0025986899 0.020578218 -0.012047634 -0.016326653 -212.32874 0 1626400 -212.32874 -212.32874 -0.00064626052 -0.00080998576 -0.00073053895 -0.00039825684 -212.32874 0 1626500 -212.32874 -212.32874 -6.5421585e-09 1.2737974e-07 7.7421722e-08 -2.2442794e-07 -212.32874 0 1626600 -212.32874 -212.32874 -5.2335617e-09 -7.2413963e-09 -1.8256e-09 -6.6336889e-09 -212.32874 0 1626667 -212.32874 -212.32874 -2.1852204e-11 2.0102329e-10 -3.042983e-10 3.7718397e-11 -212.32874 0 Loop time of 32.9246 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.328198791 -212.328737363 -212.328737363 Force two-norm initial, final = 0.252986 1.85302e-12 Force max component initial, final = 0.221742 9.53168e-13 Final line search alpha, max atom move = 1 9.53168e-13 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.16 | 30.16 | 30.16 | 0.0 | 91.60 Neigh | 0.62274 | 0.62274 | 0.62274 | 0.0 | 1.89 Comm | 0.59931 | 0.59931 | 0.59931 | 0.0 | 1.82 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.01 Other | | 1.54 | | | 4.68 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: 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 = 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 : 1626667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626667 -212.28627 -212.28627 14.697762 -87.773455 38.961061 92.905681 -212.28627 0 1626700 -212.28707 -212.28707 3.2639273 12.893005 17.752757 -20.85398 -212.28707 0 1626800 -212.28714 -212.28714 -0.42452974 -0.33464094 -1.5015581 0.56260982 -212.28714 0 1626900 -212.28714 -212.28714 -0.092123591 -0.39577109 -0.34408957 0.46348988 -212.28714 0 1627000 -212.28714 -212.28714 -0.25117081 -0.42997524 -0.21755416 -0.10598305 -212.28714 0 1627100 -212.28714 -212.28714 -0.040851427 -0.05854748 -0.10184854 0.03784174 -212.28714 0 1627200 -212.28714 -212.28714 0.0025755639 -0.00089828684 -0.0034624718 0.01208745 -212.28714 0 1627300 -212.28714 -212.28714 0.0085096002 0.010134129 0.018241289 -0.0028466178 -212.28714 0 1627400 -212.28714 -212.28714 -0.010208686 0.025361228 -0.0079408079 -0.048046479 -212.28714 0 1627500 -212.28714 -212.28714 -0.0012900898 -0.00079390458 -0.0022937583 -0.00078260658 -212.28714 0 1627600 -212.28714 -212.28714 3.1898592e-06 -6.9239938e-07 1.2345971e-06 9.0273798e-06 -212.28714 0 1627620 -212.28714 -212.28714 -4.9947165e-07 3.0227274e-05 -3.159566e-07 -3.1409733e-05 -212.28714 0 Loop time of 29.5186 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 = -212.286267641 -212.287144002 -212.287144002 Force two-norm initial, final = 0.423917 1.40001e-07 Force max component initial, final = 0.291052 9.83838e-08 Final line search alpha, max atom move = 1 9.83838e-08 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.153 | 27.153 | 27.153 | 0.0 | 91.98 Neigh | 0.59718 | 0.59718 | 0.59718 | 0.0 | 2.02 Comm | 0.37242 | 0.37242 | 0.37242 | 0.0 | 1.26 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 0.01 Other | | 1.394 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 73 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 : 1627620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627620 -212.24426 -212.24426 18.448417 -84.820496 38.415615 101.75013 -212.24426 0 1627700 -212.24517 -212.24517 -0.52673432 -0.64987294 0.48887705 -1.4192071 -212.24517 0 1627800 -212.24518 -212.24518 0.28411777 0.24629744 0.34924135 0.25681452 -212.24518 0 1627900 -212.24518 -212.24518 -0.063844707 -0.05789764 -0.024948398 -0.10868808 -212.24518 0 1628000 -212.24518 -212.24518 -0.10046572 -0.1176026 -0.038619588 -0.14517496 -212.24518 0 1628100 -212.24518 -212.24518 -4.9581836e-05 0.021184263 -0.0050766424 -0.016256366 -212.24518 0 1628200 -212.24518 -212.24518 8.064644e-07 6.3656787e-05 -3.7749765e-05 -2.3487629e-05 -212.24518 0 1628300 -212.24518 -212.24518 4.550976e-07 -2.2803282e-05 -1.287924e-05 3.7047815e-05 -212.24518 0 1628400 -212.24518 -212.24518 4.3468942e-08 1.3704945e-07 -9.9451814e-08 9.2809193e-08 -212.24518 0 1628471 -212.24518 -212.24518 -7.5027109e-09 1.2543395e-08 -3.0309995e-08 -4.7415327e-09 -212.24518 0 Loop time of 26.1116 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.244258981 -212.245180596 -212.245180596 Force two-norm initial, final = 0.437469 1.04842e-10 Force max component initial, final = 0.318797 9.49602e-11 Final line search alpha, max atom move = 1 9.49602e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.986 | 23.986 | 23.986 | 0.0 | 91.86 Neigh | 0.59719 | 0.59719 | 0.59719 | 0.0 | 2.29 Comm | 0.50232 | 0.50232 | 0.50232 | 0.0 | 1.92 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.01 Other | | 1.024 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1628471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628471 -212.20545 -212.20545 16.747055 -76.053573 32.467691 93.827047 -212.20545 0 1628500 -212.20615 -212.20615 1.467268 2.0900982 1.1592779 1.1524278 -212.20615 0 1628600 -212.20622 -212.20622 0.34565078 0.23042356 0.76385318 0.042675595 -212.20622 0 1628700 -212.20622 -212.20622 0.041034794 0.50833396 0.17405117 -0.55928075 -212.20622 0 1628800 -212.20622 -212.20622 -0.11642272 -0.19272784 -0.061013686 -0.095526645 -212.20622 0 1628900 -212.20622 -212.20622 -0.061524581 -0.067677935 -0.033057508 -0.083838299 -212.20622 0 1629000 -212.20622 -212.20622 0.0099151806 -0.030621064 -0.011380264 0.071746869 -212.20622 0 1629100 -212.20622 -212.20622 0.0080504122 0.008815595 -0.0052210881 0.02055673 -212.20622 0 1629200 -212.20622 -212.20622 2.8272258e-05 -0.00074722057 -0.0016108583 0.0024428956 -212.20622 0 1629300 -212.20622 -212.20622 -0.00020842568 -0.00051252684 8.1249473e-05 -0.00019399968 -212.20622 0 1629364 -212.20622 -212.20622 7.2752304e-06 2.6994682e-05 -4.4761054e-06 -6.9288498e-07 -212.20622 0 Loop time of 27.6124 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.205448586 -212.20621989 -212.20621989 Force two-norm initial, final = 0.396984 9.05025e-08 Force max component initial, final = 0.294012 8.46237e-08 Final line search alpha, max atom move = 1 8.46237e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.624 | 25.624 | 25.624 | 0.0 | 92.80 Neigh | 0.51224 | 0.51224 | 0.51224 | 0.0 | 1.86 Comm | 0.37576 | 0.37576 | 0.37576 | 0.0 | 1.36 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.01 Other | | 1.098 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1629364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629364 -212.17236 -212.17236 14.663687 -61.652931 25.590402 80.053589 -212.17236 0 1629400 -212.17288 -212.17288 7.8881329 11.420139 9.3342235 2.9100358 -212.17288 0 1629500 -212.17292 -212.17292 -0.083119798 0.95794794 -0.73125709 -0.47605024 -212.17292 0 1629600 -212.17292 -212.17292 -0.4227447 -0.86318648 0.12597211 -0.53101973 -212.17292 0 1629700 -212.17292 -212.17292 -0.50928005 -0.52034345 -0.17949661 -0.82800011 -212.17292 0 1629800 -212.17292 -212.17292 -0.10494531 -0.17980278 -0.060721419 -0.074311728 -212.17292 0 1629900 -212.17292 -212.17292 0.045819263 0.088397425 0.01461826 0.034442105 -212.17292 0 1630000 -212.17292 -212.17292 -0.0031981224 -0.0057597319 -0.0011019304 -0.0027327048 -212.17292 0 1630100 -212.17292 -212.17292 -8.3485239e-07 1.7622638e-06 -5.97009e-07 -3.669812e-06 -212.17292 0 1630200 -212.17292 -212.17292 1.6409369e-09 3.0602998e-08 -3.9953907e-09 -2.1684797e-08 -212.17292 0 1630300 -212.17292 -212.17292 3.8299467e-09 -1.4028875e-08 -1.8854401e-09 2.7404155e-08 -212.17292 0 1630363 -212.17292 -212.17292 2.2006084e-10 1.4221736e-09 -4.4520076e-10 -3.1679027e-10 -212.17292 0 Loop time of 30.6393 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.172363724 -212.172921035 -212.172921035 Force two-norm initial, final = 0.331106 8.3351e-12 Force max component initial, final = 0.250882 4.45846e-12 Final line search alpha, max atom move = 1 4.45846e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.861 | 27.861 | 27.861 | 0.0 | 90.93 Neigh | 1.0096 | 1.0096 | 1.0096 | 0.0 | 3.30 Comm | 0.47333 | 0.47333 | 0.47333 | 0.0 | 1.54 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0021267 | 0.0021267 | 0.0021267 | 0.0 | 0.01 Other | | 1.293 | | | 4.22 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: 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 = 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 : 1630363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630363 -212.14703 -212.14703 10.450133 -48.968786 21.108278 59.210906 -212.14703 0 1630400 -212.14734 -212.14734 -0.78063837 -1.8980105 -1.1195824 0.67567776 -212.14734 0 1630500 -212.14735 -212.14735 0.76072657 1.766908 0.21102281 0.30424894 -212.14735 0 1630600 -212.14735 -212.14735 -0.19874607 -0.60150595 -0.45321774 0.45848547 -212.14735 0 1630700 -212.14735 -212.14735 -0.39895155 -0.42072566 0.14553032 -0.9216593 -212.14735 0 1630800 -212.14735 -212.14735 -0.0019048643 0.014311613 0.0062021256 -0.026228332 -212.14735 0 1630900 -212.14735 -212.14735 -3.7564101e-05 -0.00078813957 -0.00053257184 0.0012080191 -212.14735 0 1631000 -212.14735 -212.14735 -6.7249833e-06 0.00022867059 0.00064178285 -0.0008906284 -212.14735 0 1631100 -212.14735 -212.14735 -8.2541804e-06 -2.9652271e-05 1.4482026e-05 -9.5922962e-06 -212.14735 0 1631200 -212.14735 -212.14735 1.5949658e-06 8.1113977e-07 2.5435725e-06 1.4301852e-06 -212.14735 0 1631250 -212.14735 -212.14735 -1.2534495e-06 -9.9586188e-07 -2.6588538e-06 -1.0563286e-07 -212.14735 0 Loop time of 27.0618 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 = -212.147033814 -212.147354617 -212.147354617 Force two-norm initial, final = 0.253186 8.93666e-09 Force max component initial, final = 0.185583 8.33336e-09 Final line search alpha, max atom move = 1 8.33336e-09 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.113 | 25.113 | 25.113 | 0.0 | 92.80 Neigh | 0.20038 | 0.20038 | 0.20038 | 0.0 | 0.74 Comm | 0.44527 | 0.44527 | 0.44527 | 0.0 | 1.65 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.08 Other | | 1.28 | | | 4.73 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: 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 = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631250 -212.13084 -212.13084 8.6815207 -28.254252 12.847612 41.451202 -212.13084 0 1631300 -212.13098 -212.13098 1.8253881 3.6328132 1.7937108 0.049640235 -212.13098 0 1631400 -212.13098 -212.13098 0.083617424 0.6483272 -0.088462948 -0.30901198 -212.13098 0 1631500 -212.13098 -212.13098 -0.087663346 -0.092399501 -0.11642236 -0.054168173 -212.13098 0 1631600 -212.13098 -212.13098 0.06676516 -0.13654528 0.11746169 0.21937906 -212.13098 0 1631700 -212.13098 -212.13098 0.0017377729 0.0017660382 0.0014408689 0.0020064117 -212.13098 0 1631800 -212.13098 -212.13098 1.3068368e-05 7.6108114e-05 6.6505466e-05 -0.00010340848 -212.13098 0 1631859 -212.13098 -212.13098 -6.1436583e-07 -1.8836275e-06 -4.3363958e-06 4.3769259e-06 -212.13098 0 Loop time of 18.6063 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.130840905 -212.130982659 -212.130982659 Force two-norm initial, final = 0.164581 2.02833e-08 Force max component initial, final = 0.129929 1.37189e-08 Final line search alpha, max atom move = 1 1.37189e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.277 | 17.277 | 17.277 | 0.0 | 92.86 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 1.81 Comm | 0.31713 | 0.31713 | 0.31713 | 0.0 | 1.70 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.01 Other | | 0.6732 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1631859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631859 -212.12457 -212.12457 4.2670914 -8.3840992 4.5054223 16.679951 -212.12457 0 1631900 -212.12459 -212.12459 -0.9155394 -2.2615423 -0.30677651 -0.17829938 -212.12459 0 1632000 -212.1246 -212.1246 0.090982929 0.18573797 0.14552749 -0.058316669 -212.1246 0 1632100 -212.1246 -212.1246 0.019627749 -0.067637369 -0.058667821 0.18518844 -212.1246 0 1632200 -212.1246 -212.1246 -0.022100465 -0.059229569 -0.12028667 0.11321485 -212.1246 0 1632300 -212.1246 -212.1246 -4.1950638e-05 0.0028828914 -0.0051174838 0.0021087405 -212.1246 0 1632400 -212.1246 -212.1246 -5.815487e-06 -6.4877203e-05 2.2809653e-05 2.4621089e-05 -212.1246 0 1632500 -212.1246 -212.1246 -1.1513045e-08 -4.7253079e-08 1.8118345e-07 -1.684695e-07 -212.1246 0 1632600 -212.1246 -212.1246 7.3152209e-10 1.4568685e-08 -1.1593466e-08 -7.8065264e-10 -212.1246 0 1632700 -212.1246 -212.1246 3.224788e-11 -5.8460444e-09 1.4097923e-09 4.5329958e-09 -212.1246 0 1632800 -212.1246 -212.1246 -2.0935242e-09 -1.6722125e-09 -4.3522237e-09 -2.5613646e-10 -212.1246 0 1632820 -212.1246 -212.1246 -9.8002712e-10 1.0984784e-10 -3.4677737e-09 4.1784451e-10 -212.1246 0 Loop time of 29.0769 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.124570725 -212.12459684 -212.12459684 Force two-norm initial, final = 0.0613301 1.252e-11 Force max component initial, final = 0.0522865 1.08705e-11 Final line search alpha, max atom move = 1 1.08705e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.455 | 27.455 | 27.455 | 0.0 | 94.42 Neigh | 0.092042 | 0.092042 | 0.092042 | 0.0 | 0.32 Comm | 0.39122 | 0.39122 | 0.39122 | 0.0 | 1.35 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 1.136 | | | 3.91 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: 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 = 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 : 1632820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632820 -212.12848 -212.12848 -2.9563257 3.8523438 -3.1188662 -9.6024547 -212.12848 0 1632900 -212.12849 -212.12849 -0.71802615 0.13789063 -1.0687539 -1.2232152 -212.12849 0 1633000 -212.12849 -212.12849 -0.0040817765 0.027590681 -0.04114083 0.0013048202 -212.12849 0 1633100 -212.12849 -212.12849 -0.00069160958 0.00010640354 -0.0027764895 0.00059525727 -212.12849 0 1633200 -212.12849 -212.12849 -3.6543655e-06 2.9627471e-05 -3.2728267e-05 -7.8623005e-06 -212.12849 0 1633300 -212.12849 -212.12849 -9.7579051e-07 6.8762007e-06 -9.0267851e-06 -7.7678711e-07 -212.12849 0 1633322 -212.12849 -212.12849 -1.0445059e-06 5.7328513e-06 -6.1521894e-06 -2.7141796e-06 -212.12849 0 Loop time of 15.2991 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.128480771 -212.128492222 -212.128492222 Force two-norm initial, final = 0.0347415 2.78569e-08 Force max component initial, final = 0.0301016 1.92856e-08 Final line search alpha, max atom move = 1 1.92856e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.356 | 14.356 | 14.356 | 0.0 | 93.83 Neigh | 0.040467 | 0.040467 | 0.040467 | 0.0 | 0.26 Comm | 0.23482 | 0.23482 | 0.23482 | 0.0 | 1.53 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.01 Other | | 0.6666 | | | 4.36 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: 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 = 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 : 1633322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633322 -212.14239 -212.14239 -7.3380402 22.220179 -10.283087 -33.951212 -212.14239 0 1633400 -212.14249 -212.14249 0.92482571 3.1734255 -0.62776687 0.22881855 -212.14249 0 1633500 -212.14249 -212.14249 0.0053596318 0.018555075 0.030302596 -0.032778775 -212.14249 0 1633600 -212.14249 -212.14249 0.034590477 0.042273844 0.024713971 0.036783615 -212.14249 0 1633700 -212.14249 -212.14249 0.00040268873 -0.00094018797 0.0012811795 0.00086707464 -212.14249 0 1633800 -212.14249 -212.14249 0.0014749034 0.00098320619 0.0021064771 0.001335027 -212.14249 0 1633893 -212.14249 -212.14249 -9.7473157e-05 -6.9995686e-05 -0.00015080062 -7.1623168e-05 -212.14249 0 Loop time of 17.425 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 = -212.142394876 -212.142492613 -212.142492613 Force two-norm initial, final = 0.133135 5.73974e-07 Force max component initial, final = 0.106428 4.72714e-07 Final line search alpha, max atom move = 1 4.72714e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.025 | 16.025 | 16.025 | 0.0 | 91.97 Neigh | 0.35852 | 0.35852 | 0.35852 | 0.0 | 2.06 Comm | 0.14363 | 0.14363 | 0.14363 | 0.0 | 0.82 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.042005 | 0.042005 | 0.042005 | 0.0 | 0.24 Other | | 0.8556 | | | 4.91 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: 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 = 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 : 1633893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633893 -212.16568 -212.16568 -8.6937898 41.457385 -15.856516 -51.682238 -212.16568 0 1633900 -212.16585 -212.16585 1.9222408 2.1757322 2.7289103 0.86207986 -212.16585 0 1634000 -212.16593 -212.16593 0.54244438 0.79700806 0.57747442 0.25285067 -212.16593 0 1634100 -212.16594 -212.16594 0.070516156 0.074732649 0.10543485 0.031380967 -212.16594 0 1634200 -212.16594 -212.16594 0.0065556081 0.018645088 0.0063717592 -0.0053500227 -212.16594 0 1634300 -212.16594 -212.16594 -0.0012747273 -0.0094353882 -0.0040145034 0.0096257096 -212.16594 0 1634400 -212.16594 -212.16594 -0.0041807401 -0.0052015983 -0.008421686 0.0010810642 -212.16594 0 1634500 -212.16594 -212.16594 -0.0029509668 -0.0033414814 -0.0019329744 -0.0035784445 -212.16594 0 1634600 -212.16594 -212.16594 0.00035368726 0.00046496539 0.00031595038 0.00028014601 -212.16594 0 1634700 -212.16594 -212.16594 1.9728615e-06 7.5220524e-06 -3.4507759e-06 1.8473078e-06 -212.16594 0 1634800 -212.16594 -212.16594 5.3798895e-08 3.1083376e-07 -1.3408221e-07 -1.5354867e-08 -212.16594 0 1634900 -212.16594 -212.16594 1.3088019e-09 -1.7562528e-08 -2.2877578e-08 4.4366511e-08 -212.16594 0 1634944 -212.16594 -212.16594 -4.0117781e-10 4.7140941e-10 3.3750023e-10 -2.0124431e-09 -212.16594 0 Loop time of 32.2793 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.165681716 -212.165936244 -212.165936244 Force two-norm initial, final = 0.216689 9.57386e-12 Force max component initial, final = 0.162001 6.30856e-12 Final line search alpha, max atom move = 1 6.30856e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.054 | 30.054 | 30.054 | 0.0 | 93.11 Neigh | 0.46956 | 0.46956 | 0.46956 | 0.0 | 1.45 Comm | 0.46412 | 0.46412 | 0.46412 | 0.0 | 1.44 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.059372 | 0.059372 | 0.059372 | 0.0 | 0.18 Other | | 1.231 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1634944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634944 -212.19706 -212.19706 -15.245596 55.527836 -25.049592 -76.215032 -212.19706 0 1635000 -212.19753 -212.19753 0.24359373 1.4813303 -0.31914648 -0.43140263 -212.19753 0 1635100 -212.19755 -212.19755 0.55729241 0.71765877 -0.77228846 1.7265069 -212.19755 0 1635200 -212.19755 -212.19755 -0.11223588 0.054743006 0.1561103 -0.54756096 -212.19755 0 1635300 -212.19755 -212.19755 -0.016569418 0.020452804 0.011694888 -0.081855947 -212.19755 0 1635400 -212.19755 -212.19755 0.0051955931 0.011529001 0.017825269 -0.013767491 -212.19755 0 1635500 -212.19755 -212.19755 -4.9380843e-05 -9.3588087e-05 -1.9751445e-05 -3.4802997e-05 -212.19755 0 1635600 -212.19755 -212.19755 3.1391164e-07 2.4509051e-07 2.3768598e-07 4.5895842e-07 -212.19755 0 1635700 -212.19755 -212.19755 -6.5538163e-08 -8.9992482e-08 -2.9786615e-08 -7.6835393e-08 -212.19755 0 1635800 -212.19755 -212.19755 -5.9428607e-09 -2.1436386e-09 -1.3582749e-08 -2.1021947e-09 -212.19755 0 1635900 -212.19755 -212.19755 2.2957082e-09 2.4914024e-09 1.1805836e-09 3.2151385e-09 -212.19755 0 1636000 -212.19755 -212.19755 4.784623e-09 3.0693861e-09 6.2274194e-09 5.0570636e-09 -212.19755 0 1636038 -212.19755 -212.19755 -3.62138e-10 -3.3238677e-10 -3.9527551e-10 -3.5875173e-10 -212.19755 0 Loop time of 33.539 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.197055826 -212.197549441 -212.197549441 Force two-norm initial, final = 0.309804 2.3399e-12 Force max component initial, final = 0.238884 1.23894e-12 Final line search alpha, max atom move = 1 1.23894e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.233 | 31.233 | 31.233 | 0.0 | 93.13 Neigh | 0.43075 | 0.43075 | 0.43075 | 0.0 | 1.28 Comm | 0.50728 | 0.50728 | 0.50728 | 0.0 | 1.51 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.07 Other | | 1.344 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1636038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636038 -212.23467 -212.23467 -16.976538 68.725698 -29.506867 -90.148446 -212.23467 0 1636100 -212.23533 -212.23533 5.8957321 12.124112 0.49924716 5.063837 -212.23533 0 1636200 -212.23537 -212.23537 0.19288473 0.20433868 0.020162118 0.35415339 -212.23537 0 1636300 -212.23538 -212.23538 -0.0078687588 -0.39507014 0.06492085 0.30654301 -212.23538 0 1636400 -212.23538 -212.23538 0.01142775 -0.072614939 0.027423342 0.079474848 -212.23538 0 1636500 -212.23538 -212.23538 -0.0017326484 0.056348573 0.004513712 -0.06606023 -212.23538 0 1636572 -212.23538 -212.23538 -0.0010579461 -0.0010326347 -0.0021516144 1.0410821e-05 -212.23538 0 Loop time of 17.0624 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.234667714 -212.235375937 -212.235375937 Force two-norm initial, final = 0.371836 8.41455e-06 Force max component initial, final = 0.282526 6.74329e-06 Final line search alpha, max atom move = 1 6.74329e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.846 | 14.846 | 14.846 | 0.0 | 87.01 Neigh | 1.2223 | 1.2223 | 1.2223 | 0.0 | 7.16 Comm | 0.28647 | 0.28647 | 0.28647 | 0.0 | 1.68 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.13 Other | | 0.6862 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1636572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636572 -212.27608 -212.27608 -15.332314 80.001589 -33.980853 -92.017676 -212.27608 0 1636600 -212.27683 -212.27683 0.17328428 0.32963312 -1.2391183 1.429338 -212.27683 0 1636700 -212.27691 -212.27691 0.43931466 0.25843518 0.74973518 0.30977364 -212.27691 0 1636800 -212.27692 -212.27692 0.068202668 0.016130222 0.023347167 0.16513062 -212.27692 0 1636900 -212.27692 -212.27692 0.19529858 0.11310042 0.23587392 0.2369214 -212.27692 0 1637000 -212.27692 -212.27692 0.017615145 0.02621293 0.0074881925 0.019144312 -212.27692 0 1637100 -212.27692 -212.27692 -0.0018940232 -0.0067603456 0.0014561368 -0.00037786089 -212.27692 0 1637200 -212.27692 -212.27692 -0.0042540534 -0.0034698582 -0.0069621801 -0.0023301219 -212.27692 0 1637300 -212.27692 -212.27692 -0.00040679294 -0.0004880256 -0.00032014941 -0.00041220381 -212.27692 0 1637400 -212.27692 -212.27692 -2.1496542e-05 -2.1072579e-05 -1.947474e-05 -2.3942308e-05 -212.27692 0 1637500 -212.27692 -212.27692 -1.6372846e-08 -4.8752501e-08 6.082432e-09 -6.4484683e-09 -212.27692 0 1637600 -212.27692 -212.27692 -3.2978421e-09 -2.7778609e-09 -2.98182e-09 -4.1338454e-09 -212.27692 0 1637625 -212.27692 -212.27692 -9.252017e-10 -1.7438335e-09 -4.9462753e-10 -5.3714408e-10 -212.27692 0 Loop time of 32.3071 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.276082143 -212.276915914 -212.276915914 Force two-norm initial, final = 0.401831 7.14439e-12 Force max component initial, final = 0.288347 5.4621e-12 Final line search alpha, max atom move = 1 5.4621e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.806 | 29.806 | 29.806 | 0.0 | 92.26 Neigh | 0.61489 | 0.61489 | 0.61489 | 0.0 | 1.90 Comm | 0.50921 | 0.50921 | 0.50921 | 0.0 | 1.58 Output | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.06 Modify | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 0.01 Other | | 1.354 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1637625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637625 -212.31811 -212.31811 -17.790441 82.388775 -38.520978 -97.239119 -212.31811 0 1637700 -212.31899 -212.31899 0.62014122 -0.65551954 1.1932649 1.3226783 -212.31899 0 1637800 -212.319 -212.319 0.11124791 0.62486825 -0.44362656 0.15250204 -212.319 0 1637900 -212.319 -212.319 0.013469512 0.16352748 -0.10833326 -0.014785687 -212.319 0 1638000 -212.319 -212.319 -0.052970009 -0.13489056 -0.32238213 0.29836266 -212.319 0 1638100 -212.319 -212.319 0.015462362 0.031359651 0.011514493 0.003512942 -212.319 0 1638200 -212.319 -212.319 5.2301181e-05 -0.00058311617 -0.0024297356 0.0031697553 -212.319 0 1638259 -212.319 -212.319 9.885789e-05 0.00019798646 0.00045541847 -0.00035683126 -212.319 0 Loop time of 19.6213 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.318113816 -212.31900393 -212.31900393 Force two-norm initial, final = 0.422243 3.82462e-06 Force max component initial, final = 0.304672 1.42702e-06 Final line search alpha, max atom move = 1 1.42702e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 91.55 Neigh | 0.57441 | 0.57441 | 0.57441 | 0.0 | 2.93 Comm | 0.43658 | 0.43658 | 0.43658 | 0.0 | 2.23 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.11 Other | | 0.6253 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638259 -212.35699 -212.35699 -16.278588 80.39208 -40.592899 -88.634946 -212.35699 0 1638300 -212.35773 -212.35773 4.4390315 0.33677923 11.01419 1.9661258 -212.35773 0 1638400 -212.35777 -212.35777 -1.0593938 -0.77201008 -3.1275886 0.72141711 -212.35777 0 1638500 -212.35778 -212.35778 0.029991 0.068868009 -0.079193313 0.1002983 -212.35778 0 1638600 -212.35778 -212.35778 0.015725885 0.054239163 0.012039118 -0.019100624 -212.35778 0 1638700 -212.35778 -212.35778 0.0022278958 0.017005474 0.0079767169 -0.018298503 -212.35778 0 1638800 -212.35778 -212.35778 -0.00020815283 -0.00030439209 -0.00010556829 -0.0002144981 -212.35778 0 1638900 -212.35778 -212.35778 -1.4123079e-07 -1.7544676e-06 -2.630879e-07 1.5938632e-06 -212.35778 0 1639000 -212.35778 -212.35778 -1.6195378e-09 -4.3219215e-08 -9.4432425e-09 4.7803844e-08 -212.35778 0 1639100 -212.35778 -212.35778 3.0668029e-09 1.1164385e-08 1.3304592e-08 -1.5268568e-08 -212.35778 0 1639147 -212.35778 -212.35778 -9.0218352e-11 8.8737987e-10 -1.7492346e-09 5.9119963e-10 -212.35778 0 Loop time of 27.4464 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 = -212.356993437 -212.357775189 -212.357775189 Force two-norm initial, final = 0.40045 8.30991e-12 Force max component initial, final = 0.277676 5.48049e-12 Final line search alpha, max atom move = 1 5.48049e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.34 | 25.34 | 25.34 | 0.0 | 92.33 Neigh | 0.66095 | 0.66095 | 0.66095 | 0.0 | 2.41 Comm | 0.36651 | 0.36651 | 0.36651 | 0.0 | 1.34 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.022332 | 0.022332 | 0.022332 | 0.0 | 0.08 Other | | 1.056 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1639147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639147 -212.38857 -212.38857 -12.710521 73.274596 -40.878568 -70.527591 -212.38857 0 1639200 -212.38906 -212.38906 1.2911788 2.0172876 0.68507483 1.1711739 -212.38906 0 1639300 -212.38909 -212.38909 -0.12875787 1.0366294 1.5318379 -2.9547409 -212.38909 0 1639400 -212.38909 -212.38909 0.16673072 0.19679679 0.33779764 -0.034402273 -212.38909 0 1639500 -212.38909 -212.38909 0.51735959 0.23601959 0.22512171 1.0909375 -212.38909 0 1639600 -212.38909 -212.38909 0.046503557 0.10108473 0.018945722 0.019480224 -212.38909 0 1639700 -212.38909 -212.38909 -0.00012459659 0.026206845 -0.020453987 -0.0061266477 -212.38909 0 1639799 -212.38909 -212.38909 -1.3580238e-06 -1.8987761e-06 6.555202e-06 -8.7304972e-06 -212.38909 0 Loop time of 20.2692 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 = -212.388566293 -212.389090381 -212.389090381 Force two-norm initial, final = 0.346811 4.32016e-07 Force max component initial, final = 0.229527 8.31614e-08 Final line search alpha, max atom move = 1 8.31614e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 91.14 Neigh | 0.65341 | 0.65341 | 0.65341 | 0.0 | 3.22 Comm | 0.30785 | 0.30785 | 0.30785 | 0.0 | 1.52 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.11 Other | | 0.8129 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1639799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639799 -212.40858 -212.40858 -6.5983444 62.377495 -39.113797 -43.058731 -212.40858 0 1639800 -212.40862 -212.40862 7.0993993 8.3198393 -2.1352268 15.113585 -212.40862 0 1639900 -212.40881 -212.40881 0.12219277 0.10249699 0.16638597 0.097695357 -212.40881 0 1640000 -212.40881 -212.40881 0.1931886 -0.2529011 0.10237462 0.73009226 -212.40881 0 1640100 -212.40881 -212.40881 0.11039435 0.079347471 0.024330245 0.22750534 -212.40881 0 1640200 -212.40881 -212.40881 0.0084367606 0.049274125 0.020176412 -0.044140255 -212.40881 0 1640300 -212.40881 -212.40881 -0.0014923639 -0.0015191932 -0.0016772892 -0.0012806094 -212.40881 0 1640400 -212.40881 -212.40881 -4.6725345e-05 1.5325331e-05 -0.00012808145 -2.7419921e-05 -212.40881 0 1640500 -212.40881 -212.40881 -3.5327879e-06 -4.0821616e-06 -2.3384737e-06 -4.1777284e-06 -212.40881 0 1640542 -212.40881 -212.40881 1.5228818e-07 1.308706e-07 1.5153324e-07 1.7446071e-07 -212.40881 0 Loop time of 22.8035 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.408576211 -212.408809757 -212.408809757 Force two-norm initial, final = 0.269007 3.42642e-09 Force max component initial, final = 0.195375 7.23792e-10 Final line search alpha, max atom move = 0.5 3.61896e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.187 | 21.187 | 21.187 | 0.0 | 92.91 Neigh | 0.20423 | 0.20423 | 0.20423 | 0.0 | 0.90 Comm | 0.48721 | 0.48721 | 0.48721 | 0.0 | 2.14 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.01 Other | | 0.923 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1640542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640542 -212.41374 -212.41374 -1.2114822 45.92418 -35.781638 -13.776988 -212.41374 0 1640600 -212.41378 -212.41378 0.024544307 0.11211139 -0.51270118 0.47422271 -212.41378 0 1640700 -212.41378 -212.41378 -0.65356844 -0.88739048 -0.60052863 -0.47278622 -212.41378 0 1640800 -212.41378 -212.41378 0.0609553 0.016315567 0.41268536 -0.24613503 -212.41378 0 1640900 -212.41378 -212.41378 -0.036384498 -0.04793325 -0.049586707 -0.011633537 -212.41378 0 1641000 -212.41378 -212.41378 0.026745473 -0.026202526 0.043701603 0.062737343 -212.41378 0 1641100 -212.41378 -212.41378 5.5468965e-06 2.6698791e-05 1.0467754e-05 -2.0525855e-05 -212.41378 0 1641200 -212.41378 -212.41378 -4.6948773e-06 -1.3943073e-06 -1.1481741e-05 -1.2085841e-06 -212.41378 0 1641300 -212.41378 -212.41378 1.7538365e-07 -1.293116e-07 -4.9627099e-07 1.1517335e-06 -212.41378 0 1641400 -212.41378 -212.41378 8.8166795e-10 6.7414183e-10 2.3703885e-09 -3.9952648e-10 -212.41378 0 1641500 -212.41378 -212.41378 1.5333032e-09 5.5240735e-10 2.024363e-09 2.0231391e-09 -212.41378 0 1641600 -212.41378 -212.41378 2.1932226e-10 4.8007129e-10 -2.0523378e-10 3.8312927e-10 -212.41378 0 1641670 -212.41378 -212.41378 -4.9910241e-10 -7.7738499e-10 2.5976615e-10 -9.7968839e-10 -212.41378 0 Loop time of 34.1027 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.413735411 -212.413782175 -212.413782175 Force two-norm initial, final = 0.187677 4.12509e-12 Force max component initial, final = 0.143834 3.06849e-12 Final line search alpha, max atom move = 1 3.06849e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.103 | 32.103 | 32.103 | 0.0 | 94.14 Neigh | 0.098475 | 0.098475 | 0.098475 | 0.0 | 0.29 Comm | 0.48529 | 0.48529 | 0.48529 | 0.0 | 1.42 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022802 | 0.022802 | 0.022802 | 0.0 | 0.07 Other | | 1.393 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1641670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641670 -212.40192 -212.40192 3.95905 19.548701 -32.814933 25.143382 -212.40192 0 1641700 -212.402 -212.402 1.7642434 3.1909925 1.0580813 1.0436563 -212.402 0 1641800 -212.402 -212.402 -0.25161791 -0.15545048 0.14681566 -0.74621892 -212.402 0 1641900 -212.402 -212.402 0.082285665 0.42998323 -0.26773323 0.084606988 -212.402 0 1642000 -212.402 -212.402 -0.07752585 -0.11293034 0.035433191 -0.1550804 -212.402 0 1642100 -212.402 -212.402 0.018673154 0.040801332 0.027947894 -0.012729762 -212.402 0 1642200 -212.402 -212.402 0.02920129 0.03258797 0.027858081 0.027157818 -212.402 0 1642300 -212.402 -212.402 0.018570751 0.029812602 0.031766265 -0.0058666151 -212.402 0 1642400 -212.402 -212.402 -0.00031321426 -0.0049738157 0.0071687973 -0.0031346244 -212.402 0 1642500 -212.402 -212.402 -0.0012500885 -0.0022828681 0.00061819233 -0.0020855897 -212.402 0 1642600 -212.402 -212.402 -2.0573117e-06 -5.8202608e-06 1.156075e-07 -4.6728181e-07 -212.402 0 1642700 -212.402 -212.402 1.5022917e-08 6.7664489e-09 1.5978598e-09 3.6704442e-08 -212.402 0 1642759 -212.402 -212.402 1.8694822e-08 1.5757193e-08 1.7954185e-08 2.2373089e-08 -212.402 0 Loop time of 33.0311 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 = -212.40192155 -212.402004683 -212.402004683 Force two-norm initial, final = 0.144584 1.36239e-10 Force max component initial, final = 0.102775 7.00685e-11 Final line search alpha, max atom move = 1 7.00685e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.98 | 30.98 | 30.98 | 0.0 | 93.79 Neigh | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.45 Comm | 0.54373 | 0.54373 | 0.54373 | 0.0 | 1.65 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 0.01 Other | | 1.355 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1642759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642759 -212.37297 -212.37297 14.357241 -2.0957865 -25.304492 70.472 -212.37297 0 1642800 -212.37335 -212.37335 0.51376453 0.46826962 2.0973072 -1.0242832 -212.37335 0 1642900 -212.37339 -212.37339 -0.12115131 0.9033123 -2.1757993 0.90903305 -212.37339 0 1643000 -212.37339 -212.37339 -0.39227979 -0.72161382 -0.24633705 -0.2088885 -212.37339 0 1643100 -212.37339 -212.37339 -0.11420089 -0.14841823 -0.11789731 -0.076287125 -212.37339 0 1643200 -212.37339 -212.37339 0.043321741 0.21897077 -0.12810002 0.039094474 -212.37339 0 1643300 -212.37339 -212.37339 -0.00052793386 -0.0078383481 0.0060750282 0.0001795184 -212.37339 0 1643400 -212.37339 -212.37339 -0.0002059986 -0.00044687593 -0.00050011653 0.00032899665 -212.37339 0 1643500 -212.37339 -212.37339 5.9094541e-06 1.4924444e-05 -1.8262807e-06 4.6301988e-06 -212.37339 0 1643590 -212.37339 -212.37339 4.3603304e-08 1.9373402e-07 -5.8468183e-08 -4.455925e-09 -212.37339 0 Loop time of 25.7669 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.372967206 -212.373390364 -212.373390364 Force two-norm initial, final = 0.239151 6.87127e-10 Force max component initial, final = 0.220723 6.06859e-10 Final line search alpha, max atom move = 1 6.06859e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.832 | 23.832 | 23.832 | 0.0 | 92.49 Neigh | 0.4984 | 0.4984 | 0.4984 | 0.0 | 1.93 Comm | 0.3088 | 0.3088 | 0.3088 | 0.0 | 1.20 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 1.125 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1643590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643590 -212.32877 -212.32877 19.426448 -26.933416 -18.581119 103.79388 -212.32877 0 1643600 -212.32948 -212.32948 3.1560224 3.7518675 1.0736688 4.642531 -212.32948 0 1643700 -212.3297 -212.3297 0.59065241 0.32634097 0.21019058 1.2354257 -212.3297 0 1643800 -212.32971 -212.32971 0.23986226 0.38315725 0.36810332 -0.031673804 -212.32971 0 1643900 -212.32971 -212.32971 -0.29978014 -0.32116349 -0.30186881 -0.27630814 -212.32971 0 1644000 -212.32971 -212.32971 0.12487571 0.076646508 0.2475708 0.050409812 -212.32971 0 1644100 -212.32971 -212.32971 0.043530342 0.068649609 0.025905789 0.036035628 -212.32971 0 1644200 -212.32971 -212.32971 0.010210565 0.010480861 0.01049887 0.0096519636 -212.32971 0 1644300 -212.32971 -212.32971 0.012051347 0.010384582 0.011055208 0.014714252 -212.32971 0 1644400 -212.32971 -212.32971 0.00011299442 0.00012703543 0.00010001399 0.00011193385 -212.32971 0 1644500 -212.32971 -212.32971 1.4959318e-07 1.2786257e-07 1.8029718e-07 1.4061979e-07 -212.32971 0 1644600 -212.32971 -212.32971 -5.506313e-09 -1.3566359e-08 5.6808643e-09 -8.6334443e-09 -212.32971 0 1644638 -212.32971 -212.32971 -5.2316536e-09 -3.2282666e-09 -3.3741027e-09 -9.0925914e-09 -212.32971 0 Loop time of 32.2348 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.3287684 -212.329709677 -212.329709677 Force two-norm initial, final = 0.348135 3.30024e-11 Force max component initial, final = 0.325118 2.84765e-11 Final line search alpha, max atom move = 1 2.84765e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.812 | 29.812 | 29.812 | 0.0 | 92.48 Neigh | 0.65243 | 0.65243 | 0.65243 | 0.0 | 2.02 Comm | 0.50508 | 0.50508 | 0.50508 | 0.0 | 1.57 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0023034 | 0.0023034 | 0.0023034 | 0.0 | 0.01 Other | | 1.263 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1644638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644638 -212.27258 -212.27258 28.373467 -42.822457 -12.520283 140.46314 -212.27258 0 1644700 -212.27401 -212.27401 13.16656 17.314564 6.8254549 15.35966 -212.27401 0 1644800 -212.27415 -212.27415 0.05098118 0.49123069 -0.20962171 -0.12866545 -212.27415 0 1644900 -212.27415 -212.27415 -0.036234182 -0.11727144 -0.0025371068 0.011106006 -212.27415 0 1645000 -212.27415 -212.27415 -0.054171554 -0.061904818 -0.061635 -0.038974844 -212.27415 0 1645100 -212.27415 -212.27415 -0.00029404873 0.00072753456 0.00097892477 -0.0025886055 -212.27415 0 1645200 -212.27415 -212.27415 -0.00013518657 -4.6862052e-05 -0.00018023709 -0.00017846057 -212.27415 0 1645300 -212.27415 -212.27415 -4.0934123e-06 -5.6574509e-05 2.922704e-05 1.5067232e-05 -212.27415 0 1645400 -212.27415 -212.27415 -1.8150993e-08 -1.095229e-06 4.3448879e-07 6.0628728e-07 -212.27415 0 1645500 -212.27415 -212.27415 3.5298395e-09 4.4948074e-09 6.2161392e-10 5.4730972e-09 -212.27415 0 1645547 -212.27415 -212.27415 2.8550092e-09 1.7321792e-09 1.5552331e-09 5.2776152e-09 -212.27415 0 Loop time of 28.308 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 = -212.272579914 -212.274153676 -212.274153676 Force two-norm initial, final = 0.470568 1.80861e-11 Force max component initial, final = 0.440034 1.65302e-11 Final line search alpha, max atom move = 1 1.65302e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.188 | 26.188 | 26.188 | 0.0 | 92.51 Neigh | 0.50719 | 0.50719 | 0.50719 | 0.0 | 1.79 Comm | 0.44414 | 0.44414 | 0.44414 | 0.0 | 1.57 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 1.167 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1645547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645547 -212.20873 -212.20873 28.602191 -60.923078 -8.4323002 155.16195 -212.20873 0 1645600 -212.21066 -212.21066 -0.7206927 -1.7266695 -0.8778619 0.44245327 -212.21066 0 1645700 -212.21073 -212.21073 -0.27142636 -0.51346733 -0.20640333 -0.094408426 -212.21073 0 1645800 -212.21073 -212.21073 0.49345029 -0.34873702 0.2004963 1.6285916 -212.21073 0 1645900 -212.21073 -212.21073 0.10958764 -0.52511343 0.23077913 0.62309722 -212.21073 0 1646000 -212.21073 -212.21073 -0.011169436 -0.027752698 -0.041293342 0.035537733 -212.21073 0 1646100 -212.21073 -212.21073 -0.019995982 -0.019171158 -0.018531032 -0.022285756 -212.21073 0 1646200 -212.21073 -212.21073 -0.022686389 -0.020987583 -0.0186865 -0.028385085 -212.21073 0 1646300 -212.21073 -212.21073 -0.0079037597 -0.017873951 0.010506055 -0.016343383 -212.21073 0 1646400 -212.21073 -212.21073 -6.7183215e-06 7.3551868e-07 -3.3260352e-06 -1.7564448e-05 -212.21073 0 1646500 -212.21073 -212.21073 -5.8086662e-06 -8.7327246e-06 -6.8673397e-06 -1.8259342e-06 -212.21073 0 1646600 -212.21073 -212.21073 -6.0260144e-09 -3.6440763e-09 -4.7439517e-09 -9.6900151e-09 -212.21073 0 1646700 -212.21073 -212.21073 1.2677009e-09 -1.2177527e-10 1.0143839e-09 2.9104942e-09 -212.21073 0 1646790 -212.21073 -212.21073 -6.5976657e-10 -1.937381e-09 -3.5592004e-10 3.1400135e-10 -212.21073 0 Loop time of 38.3204 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.208731102 -212.210732618 -212.210732618 Force two-norm initial, final = 0.533193 6.30624e-12 Force max component initial, final = 0.486171 6.07322e-12 Final line search alpha, max atom move = 1 6.07322e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.299 | 35.299 | 35.299 | 0.0 | 92.12 Neigh | 0.87917 | 0.87917 | 0.87917 | 0.0 | 2.29 Comm | 0.67823 | 0.67823 | 0.67823 | 0.0 | 1.77 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.0027394 | 0.0027394 | 0.0027394 | 0.0 | 0.01 Other | | 1.46 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1646790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646790 -212.14146 -212.14146 28.155437 -73.225515 -4.8563584 162.54818 -212.14146 0 1646800 -212.14313 -212.14313 -2.873072 9.4623063 -9.5728483 -8.5086739 -212.14313 0 1646900 -212.14365 -212.14365 0.67776128 -0.163325 1.8214859 0.37512294 -212.14365 0 1647000 -212.14366 -212.14366 -0.10589583 -0.3703514 0.97192909 -0.9192652 -212.14366 0 1647100 -212.14366 -212.14366 -0.13474783 -0.31604613 -0.088412345 0.00021498016 -212.14366 0 1647200 -212.14366 -212.14366 -0.0029837446 -0.001431556 0.0090261109 -0.016545789 -212.14366 0 1647300 -212.14366 -212.14366 -0.02125196 -0.020759547 -0.027921707 -0.015074626 -212.14366 0 1647400 -212.14366 -212.14366 -0.00062601533 -0.001111017 0.00026461732 -0.0010316463 -212.14366 0 1647456 -212.14366 -212.14366 -3.5530485e-05 -5.2555534e-05 -7.5412207e-05 2.1376284e-05 -212.14366 0 Loop time of 21.1875 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.141461847 -212.143664827 -212.143664827 Force two-norm initial, final = 0.569694 8.35876e-07 Force max component initial, final = 0.509417 2.36369e-07 Final line search alpha, max atom move = 1 2.36369e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.929 | 18.929 | 18.929 | 0.0 | 89.34 Neigh | 1.0732 | 1.0732 | 1.0732 | 0.0 | 5.07 Comm | 0.23624 | 0.23624 | 0.23624 | 0.0 | 1.11 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014446 | 0.0014446 | 0.0014446 | 0.0 | 0.01 Other | | 0.9474 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647456 -212.07473 -212.07473 25.544222 -81.26958 -3.117997 161.02024 -212.07473 0 1647500 -212.07671 -212.07671 2.0521917 10.594007 -8.3207484 3.8833161 -212.07671 0 1647600 -212.07686 -212.07686 -0.12117766 -1.0893366 4.9233196 -4.197516 -212.07686 0 1647700 -212.07687 -212.07687 0.062424238 -0.087412056 -0.0018324186 0.27651719 -212.07687 0 1647800 -212.07687 -212.07687 -0.014602256 0.032987579 -0.062980084 -0.013814262 -212.07687 0 1647900 -212.07687 -212.07687 -0.0022612983 -0.0010918698 -0.0113125 0.0056204751 -212.07687 0 1648000 -212.07687 -212.07687 -0.015651335 -0.017371408 -0.0045219221 -0.025060674 -212.07687 0 1648100 -212.07687 -212.07687 -0.0033754159 0.0034406584 -0.0018912103 -0.011675696 -212.07687 0 1648200 -212.07687 -212.07687 2.5896907e-05 5.3795004e-05 1.6093982e-05 7.8017332e-06 -212.07687 0 1648229 -212.07687 -212.07687 -0.0018381654 -0.0018968105 -0.0015829169 -0.0020347688 -212.07687 0 Loop time of 24.1855 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 = -212.074729562 -212.07686803 -212.07686803 Force two-norm initial, final = 0.576019 1.00485e-05 Force max component initial, final = 0.504732 6.37683e-06 Final line search alpha, max atom move = 1 6.37683e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.404 | 22.404 | 22.404 | 0.0 | 92.63 Neigh | 0.53392 | 0.53392 | 0.53392 | 0.0 | 2.21 Comm | 0.42248 | 0.42248 | 0.42248 | 0.0 | 1.75 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.01 Other | | 0.8236 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1648229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648229 -212.01196 -212.01196 26.694627 -76.554537 0.087485805 156.55093 -212.01196 0 1648300 -212.0138 -212.0138 2.4897906 0.26354167 2.183689 5.0221412 -212.0138 0 1648400 -212.01382 -212.01382 0.83222398 0.4954532 2.0222715 -0.021052763 -212.01382 0 1648500 -212.01383 -212.01383 0.72244907 -0.83502482 1.5198028 1.4825692 -212.01383 0 1648600 -212.01387 -212.01387 0.48891953 0.52167825 -0.087290191 1.0323705 -212.01387 0 1648700 -212.01388 -212.01388 0.068714147 0.37964919 0.016044799 -0.18955155 -212.01388 0 1648800 -212.01388 -212.01388 -0.16048871 -0.11840756 -0.23614464 -0.12691393 -212.01388 0 1648900 -212.01388 -212.01388 0.00051717402 0.027097251 0.07378905 -0.099334778 -212.01388 0 1649000 -212.01388 -212.01388 0.0022544674 0.024177813 -0.019238759 0.0018243478 -212.01388 0 1649100 -212.01388 -212.01388 -9.5952156e-05 -3.9316394e-05 -0.00010154214 -0.00014699794 -212.01388 0 1649126 -212.01388 -212.01388 -5.8113341e-05 -8.472132e-05 -4.7888879e-05 -4.1729823e-05 -212.01388 0 Loop time of 27.9548 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.011962949 -212.013877383 -212.013877383 Force two-norm initial, final = 0.556216 3.38621e-07 Force max component initial, final = 0.490821 2.65745e-07 Final line search alpha, max atom move = 1 2.65745e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.807 | 25.807 | 25.807 | 0.0 | 92.32 Neigh | 0.72504 | 0.72504 | 0.72504 | 0.0 | 2.59 Comm | 0.38617 | 0.38617 | 0.38617 | 0.0 | 1.38 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.01 Other | | 1.034 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1649126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649126 -211.95586 -211.95586 24.261602 -71.071638 1.7964423 142.06 -211.95586 0 1649200 -211.95736 -211.95736 2.2403595 10.674723 -3.2108168 -0.74282732 -211.95736 0 1649300 -211.95739 -211.95739 0.57584603 0.69505984 0.83167636 0.2008019 -211.95739 0 1649400 -211.95739 -211.95739 -0.31510573 -0.38618153 -0.53916001 -0.019975655 -211.95739 0 1649500 -211.95739 -211.95739 -0.31815289 -0.53368105 -0.20520658 -0.21557104 -211.95739 0 1649600 -211.9574 -211.9574 -0.011028042 0.024887756 -0.084156665 0.026184785 -211.9574 0 1649700 -211.9574 -211.9574 -0.001879983 -0.013548943 -0.0010536891 0.0089626833 -211.9574 0 1649800 -211.9574 -211.9574 -1.8130335e-05 -8.2858846e-05 1.6228592e-05 1.2239249e-05 -211.9574 0 1649832 -211.9574 -211.9574 2.0888469e-07 -1.9954559e-06 8.9884031e-07 1.7232697e-06 -211.9574 0 Loop time of 22.1557 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 = -211.955858262 -211.957395032 -211.957395032 Force two-norm initial, final = 0.506839 1.64191e-07 Force max component initial, final = 0.445479 3.20496e-08 Final line search alpha, max atom move = 0.5 1.60248e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.395 | 20.395 | 20.395 | 0.0 | 92.05 Neigh | 0.54954 | 0.54954 | 0.54954 | 0.0 | 2.48 Comm | 0.4243 | 0.4243 | 0.4243 | 0.0 | 1.92 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 0.7848 | | | 3.54 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: 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 = 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 : 1649832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649832 -211.9085 -211.9085 21.912458 -60.52316 3.2355151 123.02502 -211.9085 0 1649900 -211.90958 -211.90958 1.5623264 2.9618632 -1.1989319 2.924048 -211.90958 0 1650000 -211.90961 -211.90961 0.030019326 -0.13326269 -0.10805235 0.33137302 -211.90961 0 1650100 -211.90961 -211.90961 -0.097365264 -0.26604437 -0.36067324 0.33462181 -211.90961 0 1650200 -211.90961 -211.90961 -0.011507745 -0.017218534 -0.0040258073 -0.013278893 -211.90961 0 1650300 -211.90961 -211.90961 4.6590014e-06 -2.8984401e-05 0.00014498369 -0.00010202229 -211.90961 0 1650400 -211.90961 -211.90961 5.0094144e-07 -2.4535941e-06 9.1330214e-06 -5.1766029e-06 -211.90961 0 1650500 -211.90961 -211.90961 1.479574e-07 3.5764318e-07 7.6775135e-09 7.855151e-08 -211.90961 0 1650600 -211.90961 -211.90961 2.6932475e-10 -9.8710545e-10 -6.2866391e-10 2.4237436e-09 -211.90961 0 1650700 -211.90961 -211.90961 3.0898047e-11 1.6148011e-09 5.6774608e-10 -2.089853e-09 -211.90961 0 1650735 -211.90961 -211.90961 3.4629032e-09 3.8416685e-09 3.2863307e-09 3.2607105e-09 -211.90961 0 Loop time of 28.0052 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 = -211.908497924 -211.909613478 -211.909613478 Force two-norm initial, final = 0.43736 1.97445e-11 Force max component initial, final = 0.38586 1.20536e-11 Final line search alpha, max atom move = 1 1.20536e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.177 | 26.177 | 26.177 | 0.0 | 93.47 Neigh | 0.4863 | 0.4863 | 0.4863 | 0.0 | 1.74 Comm | 0.36817 | 0.36817 | 0.36817 | 0.0 | 1.31 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.01 Other | | 0.9716 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1650735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650735 -211.87147 -211.87147 17.951163 -45.286853 3.7143435 95.425998 -211.87147 0 1650800 -211.87214 -211.87214 -1.1204691 -0.085343668 -1.3247895 -1.951274 -211.87214 0 1650900 -211.87215 -211.87215 0.068666593 -0.19499034 -0.20136908 0.6023592 -211.87215 0 1651000 -211.87216 -211.87216 0.014406468 -0.010216617 -0.27644883 0.32988485 -211.87216 0 1651100 -211.87216 -211.87216 0.39715875 0.43633445 0.63471697 0.12042484 -211.87216 0 1651200 -211.87216 -211.87216 0.049719373 0.13709372 -0.1318376 0.143902 -211.87216 0 1651300 -211.87216 -211.87216 -0.0072308087 0.0072606361 -0.007227656 -0.021725406 -211.87216 0 1651348 -211.87216 -211.87216 -0.0015171205 -0.00034901498 -0.0021123123 -0.0020900342 -211.87216 0 Loop time of 19.2085 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.871470179 -211.87215774 -211.87215774 Force two-norm initial, final = 0.3373 2.31601e-05 Force max component initial, final = 0.299349 6.62687e-06 Final line search alpha, max atom move = 1 6.62687e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 92.05 Neigh | 0.53836 | 0.53836 | 0.53836 | 0.0 | 2.80 Comm | 0.26839 | 0.26839 | 0.26839 | 0.0 | 1.40 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.01 Other | | 0.7192 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1651348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651348 -211.84587 -211.84587 9.0965326 -34.175972 -0.3273767 61.792946 -211.84587 0 1651400 -211.84618 -211.84618 1.6308482 -7.5854147 6.8547204 5.6232388 -211.84618 0 1651500 -211.84619 -211.84619 -0.37633709 0.14320696 -0.7057574 -0.56646083 -211.84619 0 1651600 -211.84619 -211.84619 0.10029 -0.40486062 -0.37660133 1.082332 -211.84619 0 1651700 -211.84619 -211.84619 -0.059081558 -0.034494804 -0.052921595 -0.089828275 -211.84619 0 1651800 -211.84619 -211.84619 -0.0013415836 -0.01893155 -0.0099833 0.024890099 -211.84619 0 1651900 -211.84619 -211.84619 -0.0058960653 0.0051807218 -0.055185281 0.032316363 -211.84619 0 1652000 -211.84619 -211.84619 0.02205758 0.024432466 0.0079459733 0.033794299 -211.84619 0 1652100 -211.84619 -211.84619 -0.009892747 -0.0028427846 0.0024160471 -0.029251503 -211.84619 0 1652200 -211.84619 -211.84619 -0.00072218369 -0.0004690575 -0.0017916113 9.4117699e-05 -211.84619 0 1652300 -211.84619 -211.84619 0.00030192145 0.00011826862 0.00011708204 0.00067041369 -211.84619 0 1652400 -211.84619 -211.84619 3.4503267e-05 7.0268405e-05 4.9727391e-05 -1.6485995e-05 -211.84619 0 1652500 -211.84619 -211.84619 8.4875283e-08 6.5925887e-08 5.6513077e-08 1.3218689e-07 -211.84619 0 1652564 -211.84619 -211.84619 7.376749e-09 -1.985969e-08 3.7597863e-08 4.3920744e-09 -211.84619 0 Loop time of 37.1822 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.845872156 -211.846190527 -211.846190527 Force two-norm initial, final = 0.225661 1.34324e-10 Force max component initial, final = 0.193872 1.17967e-10 Final line search alpha, max atom move = 1 1.17967e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.528 | 34.528 | 34.528 | 0.0 | 92.86 Neigh | 0.31705 | 0.31705 | 0.31705 | 0.0 | 0.85 Comm | 0.63821 | 0.63821 | 0.63821 | 0.0 | 1.72 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0026007 | 0.0026007 | 0.0026007 | 0.0 | 0.01 Other | | 1.696 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652564 -211.83224 -211.83224 5.4641286 -16.494529 -0.061279858 32.948195 -211.83224 0 1652600 -211.83233 -211.83233 -0.58950526 -0.27738424 -1.0644502 -0.4266813 -211.83233 0 1652700 -211.83233 -211.83233 -0.19947296 -0.41261873 -0.052731455 -0.13306868 -211.83233 0 1652800 -211.83233 -211.83233 -0.083608582 -0.01571598 -0.12261835 -0.11249141 -211.83233 0 1652900 -211.83233 -211.83233 0.016369627 0.098880872 -0.071943093 0.022171102 -211.83233 0 1653000 -211.83233 -211.83233 -0.02887954 -0.048141693 -0.015092085 -0.023404844 -211.83233 0 1653100 -211.83233 -211.83233 -0.00068874729 -0.0018043173 0.0021300873 -0.0023920118 -211.83233 0 1653200 -211.83233 -211.83233 -0.00066549756 -0.00078340918 -0.0004745111 -0.0007385724 -211.83233 0 1653300 -211.83233 -211.83233 1.7659525e-05 1.2708197e-05 2.0934489e-05 1.933589e-05 -211.83233 0 1653393 -211.83233 -211.83233 -3.6278565e-09 2.5698891e-08 -2.9352684e-09 -3.3647192e-08 -211.83233 0 Loop time of 25.3136 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 = -211.832238714 -211.832332831 -211.832332831 Force two-norm initial, final = 0.117978 1.90589e-10 Force max component initial, final = 0.103382 1.05572e-10 Final line search alpha, max atom move = 1 1.05572e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.661 | 23.661 | 23.661 | 0.0 | 93.47 Neigh | 0.18158 | 0.18158 | 0.18158 | 0.0 | 0.72 Comm | 0.38766 | 0.38766 | 0.38766 | 0.0 | 1.53 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.08 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.01 Other | | 1.061 | | | 4.19 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: 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 = 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 : 1653393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653393 -211.83091 -211.83091 -1.3868004 -5.529776 -0.28976439 1.6591393 -211.83091 0 1653400 -211.83091 -211.83091 -0.51191542 1.2006481 -0.46090601 -2.2754884 -211.83091 0 1653500 -211.83091 -211.83091 -0.032009056 -0.12375229 -0.074479044 0.10220417 -211.83091 0 1653600 -211.83091 -211.83091 0.054674086 -0.056831995 0.0086402904 0.21221396 -211.83091 0 1653700 -211.83091 -211.83091 -0.099428583 -0.17964864 -0.13147778 0.012840667 -211.83091 0 1653800 -211.83091 -211.83091 0.035614781 0.051153617 0.005544718 0.050146009 -211.83091 0 1653900 -211.83091 -211.83091 -0.017132678 -0.012819151 -0.039954847 0.0013759648 -211.83091 0 1654000 -211.83091 -211.83091 0.00074366094 0.013907451 -0.0062948915 -0.0053815762 -211.83091 0 1654006 -211.83091 -211.83091 0.00067076973 0.00023894385 0.0021598425 -0.00038647713 -211.83091 0 Loop time of 18.6011 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.830908109 -211.830914416 -211.830914416 Force two-norm initial, final = 0.0191791 1.35163e-05 Force max component initial, final = 0.0173517 6.77722e-06 Final line search alpha, max atom move = 1 6.77722e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.643 | 17.643 | 17.643 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28233 | 0.28233 | 0.28233 | 0.0 | 1.52 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.01 Other | | 0.6745 | | | 3.63 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654006 -211.84187 -211.84187 -4.6542539 10.894168 -0.18093821 -24.675992 -211.84187 0 1654100 -211.84193 -211.84193 -0.54471956 0.3383848 -0.030119468 -1.942424 -211.84193 0 1654200 -211.84193 -211.84193 -0.010358215 -0.093755326 0.0079912782 0.054689404 -211.84193 0 1654300 -211.84193 -211.84193 -0.028140171 0.013986432 0.062408227 -0.16081517 -211.84193 0 1654400 -211.84193 -211.84193 -0.007564891 0.07028972 -0.055307803 -0.03767659 -211.84193 0 1654500 -211.84193 -211.84193 0.00010030746 0.00031219025 -0.0010013406 0.0009900727 -211.84193 0 1654600 -211.84193 -211.84193 1.9118303e-06 2.359363e-06 1.1491644e-05 -8.1155158e-06 -211.84193 0 1654700 -211.84193 -211.84193 2.8298013e-07 6.1113091e-07 -3.8869761e-08 2.7667924e-07 -211.84193 0 1654800 -211.84193 -211.84193 1.0136355e-08 7.7429537e-09 7.2992806e-09 1.5366831e-08 -211.84193 0 1654900 -211.84193 -211.84193 -2.0584201e-10 -4.5335338e-09 1.7682023e-09 2.1478054e-09 -211.84193 0 1654976 -211.84193 -211.84193 1.8039314e-10 2.0293357e-10 -9.1218448e-11 4.2946429e-10 -211.84193 0 Loop time of 29.5277 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 = -211.841870285 -211.841926879 -211.841926879 Force two-norm initial, final = 0.0866398 1.77596e-12 Force max component initial, final = 0.0774296 1.34762e-12 Final line search alpha, max atom move = 1 1.34762e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.763 | 27.763 | 27.763 | 0.0 | 94.02 Neigh | 0.017053 | 0.017053 | 0.017053 | 0.0 | 0.06 Comm | 0.46993 | 0.46993 | 0.46993 | 0.0 | 1.59 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.01 Other | | 1.275 | | | 4.32 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: 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 = 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 : 1654976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654976 -211.86485 -211.86485 -8.5067029 29.178053 0.52042406 -55.218586 -211.86485 0 1655000 -211.86507 -211.86507 0.15884166 4.0188827 -9.0151264 5.4727687 -211.86507 0 1655100 -211.86509 -211.86509 2.0194925 1.348419 2.2490329 2.4610257 -211.86509 0 1655200 -211.8651 -211.8651 -0.51056926 -0.44446364 -0.29923048 -0.78801365 -211.8651 0 1655300 -211.8651 -211.8651 0.40194192 0.49731062 0.23137362 0.47714151 -211.8651 0 1655400 -211.8651 -211.8651 -0.023736653 -0.0081791171 -0.020551317 -0.042479523 -211.8651 0 1655500 -211.8651 -211.8651 0.05858234 0.06798029 0.0097023837 0.098064346 -211.8651 0 1655600 -211.8651 -211.8651 0.00094543935 -0.0010219992 0.0039199972 -6.1679999e-05 -211.8651 0 1655700 -211.8651 -211.8651 1.8909882e-06 2.9313086e-05 1.5685475e-05 -3.9325596e-05 -211.8651 0 1655790 -211.8651 -211.8651 1.6428979e-09 -6.5404594e-08 -1.3669677e-07 2.0703006e-07 -211.8651 0 Loop time of 24.9476 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.864848429 -211.865097098 -211.865097098 Force two-norm initial, final = 0.199476 2.7774e-09 Force max component initial, final = 0.173261 7.57023e-10 Final line search alpha, max atom move = 0.5 3.78511e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.839 | 22.839 | 22.839 | 0.0 | 91.55 Neigh | 0.4088 | 0.4088 | 0.4088 | 0.0 | 1.64 Comm | 0.47685 | 0.47685 | 0.47685 | 0.0 | 1.91 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.01 Other | | 1.221 | | | 4.89 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: 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 = 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 : 1655790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655790 -211.89928 -211.89928 -15.13758 42.297308 -1.6144678 -86.095581 -211.89928 0 1655800 -211.89972 -211.89972 -30.012716 -29.301179 -41.147864 -19.589103 -211.89972 0 1655900 -211.89984 -211.89984 -1.4783995 -0.84188562 -3.0864301 -0.50688275 -211.89984 0 1656000 -211.89985 -211.89985 -0.19642772 0.94751436 -0.77749834 -0.75929919 -211.89985 0 1656100 -211.89985 -211.89985 -0.27424125 -0.38736086 -0.49417309 0.058810207 -211.89985 0 1656200 -211.89985 -211.89985 0.00036528804 -0.0063745682 0.0032625629 0.0042078694 -211.89985 0 1656300 -211.89985 -211.89985 -0.050635419 -0.055064179 -0.034175803 -0.062666276 -211.89985 0 1656400 -211.89985 -211.89985 -0.016488442 -0.02769302 -0.0097854453 -0.01198686 -211.89985 0 1656500 -211.89985 -211.89985 -0.0040849313 -0.0041205884 -0.0038877557 -0.0042464498 -211.89985 0 1656600 -211.89985 -211.89985 -4.5825903e-05 -5.1522598e-05 -4.6633199e-05 -3.9321912e-05 -211.89985 0 1656700 -211.89985 -211.89985 1.5590463e-08 6.673375e-08 -9.8163465e-09 -1.0146014e-08 -211.89985 0 1656800 -211.89985 -211.89985 1.3203607e-09 2.036854e-09 1.9464349e-09 -2.2206629e-11 -211.89985 0 1656900 -211.89985 -211.89985 4.5282146e-10 -1.0410453e-09 1.22184e-09 1.1776698e-09 -211.89985 0 1656909 -211.89985 -211.89985 -1.2760694e-10 -2.7543561e-10 8.1178275e-11 -1.8856349e-10 -211.89985 0 Loop time of 34.6755 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.899280975 -211.899853519 -211.899853519 Force two-norm initial, final = 0.306076 1.3501e-12 Force max component initial, final = 0.270125 8.63948e-13 Final line search alpha, max atom move = 1 8.63948e-13 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.697 | 31.697 | 31.697 | 0.0 | 91.41 Neigh | 0.7696 | 0.7696 | 0.7696 | 0.0 | 2.22 Comm | 0.58308 | 0.58308 | 0.58308 | 0.0 | 1.68 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.022959 | 0.022959 | 0.022959 | 0.0 | 0.07 Other | | 1.602 | | | 4.62 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: 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 = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656909 -211.94424 -211.94424 -18.119635 54.64639 -0.98329503 -108.022 -211.94424 0 1657000 -211.94519 -211.94519 -1.3866171 -1.6800319 -1.1993751 -1.2804443 -211.94519 0 1657100 -211.9452 -211.9452 0.025159879 0.67812476 0.051539893 -0.65418502 -211.9452 0 1657200 -211.9452 -211.9452 -0.18135577 -0.047750126 -0.032100645 -0.46421654 -211.9452 0 1657300 -211.9452 -211.9452 -0.047113517 -0.1091269 0.0079868993 -0.040200548 -211.9452 0 1657400 -211.9452 -211.9452 -0.0022680082 0.015766913 -0.015363411 -0.0072075261 -211.9452 0 1657500 -211.9452 -211.9452 2.7479798e-07 -4.6978323e-06 1.407708e-05 -8.5548534e-06 -211.9452 0 1657600 -211.9452 -211.9452 5.8003118e-06 -9.8514428e-06 1.0492654e-05 1.6759724e-05 -211.9452 0 1657689 -211.9452 -211.9452 4.3662252e-09 5.2931966e-09 4.3223864e-09 3.4830927e-09 -211.9452 0 Loop time of 24.0454 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.944240272 -211.945199354 -211.945199354 Force two-norm initial, final = 0.386517 5.19731e-11 Force max component initial, final = 0.338874 1.65996e-11 Final line search alpha, max atom move = 1 1.65996e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.276 | 22.276 | 22.276 | 0.0 | 92.64 Neigh | 0.54615 | 0.54615 | 0.54615 | 0.0 | 2.27 Comm | 0.35406 | 0.35406 | 0.35406 | 0.0 | 1.47 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.8667 | | | 3.60 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: 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 = 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 : 1657689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657689 -211.99825 -211.99825 -21.490982 65.497183 -0.90199347 -129.06814 -211.99825 0 1657700 -211.99933 -211.99933 3.9502081 -9.0451683 -8.0579883 28.953781 -211.99933 0 1657800 -211.99962 -211.99962 0.29770296 0.34311356 0.23737815 0.31261719 -211.99962 0 1657900 -211.99963 -211.99963 0.15075591 0.10007609 0.18338136 0.16881027 -211.99963 0 1658000 -211.99963 -211.99963 0.26159532 0.61050283 -0.17936015 0.35364328 -211.99963 0 1658100 -211.99963 -211.99963 0.020621784 0.066345435 -0.012784232 0.0083041508 -211.99963 0 1658200 -211.99963 -211.99963 0.0021516769 0.0023472874 -0.0014699627 0.0055777058 -211.99963 0 1658300 -211.99963 -211.99963 -0.0065318226 -0.0019421608 -0.0082697581 -0.0093835489 -211.99963 0 1658400 -211.99963 -211.99963 6.2970214e-06 0.00026732656 0.00021100282 -0.00045943831 -211.99963 0 1658500 -211.99963 -211.99963 -1.2362054e-07 2.4832954e-06 1.7191943e-06 -4.5733513e-06 -211.99963 0 1658600 -211.99963 -211.99963 -1.2292334e-08 -1.067084e-08 -1.2465022e-08 -1.374114e-08 -211.99963 0 1658700 -211.99963 -211.99963 2.1069511e-09 -2.983565e-09 -3.2885733e-10 9.6332755e-09 -211.99963 0 1658782 -211.99963 -211.99963 -5.6030191e-10 -2.798214e-09 -1.2260316e-09 2.3433398e-09 -211.99963 0 Loop time of 33.803 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.998252254 -211.999626829 -211.999626829 Force two-norm initial, final = 0.461963 1.4175e-11 Force max component initial, final = 0.404834 8.7733e-12 Final line search alpha, max atom move = 1 8.7733e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.388 | 31.388 | 31.388 | 0.0 | 92.86 Neigh | 0.49151 | 0.49151 | 0.49151 | 0.0 | 1.45 Comm | 0.46888 | 0.46888 | 0.46888 | 0.0 | 1.39 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0025425 | 0.0025425 | 0.0025425 | 0.0 | 0.01 Other | | 1.451 | | | 4.29 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: 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 = 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 : 1658782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658782 -212.05934 -212.05934 -25.437482 71.26643 -0.84173262 -146.73714 -212.05934 0 1658800 -212.06081 -212.06081 -20.935882 -10.964665 -24.252812 -27.590168 -212.06081 0 1658900 -212.0611 -212.0611 1.4960419 3.03033 1.5720586 -0.11426288 -212.0611 0 1659000 -212.0611 -212.0611 -0.0041301766 0.13070708 -0.24518769 0.10209008 -212.0611 0 1659100 -212.0611 -212.0611 -0.0042898396 0.0095512063 0.052704797 -0.075125522 -212.0611 0 1659200 -212.0611 -212.0611 1.0148626e-05 7.107933e-05 6.2942753e-05 -0.0001035762 -212.0611 0 1659300 -212.0611 -212.0611 6.1259994e-07 1.0734485e-06 1.047706e-07 6.5958067e-07 -212.0611 0 1659400 -212.0611 -212.0611 -1.3999912e-11 2.3311613e-10 3.3306251e-10 -6.0817837e-10 -212.0611 0 1659500 -212.0611 -212.0611 -4.7278396e-10 -2.8377538e-09 3.0396473e-10 1.1154372e-09 -212.0611 0 1659571 -212.0611 -212.0611 6.3596531e-10 -7.977298e-10 3.0026693e-09 -2.9704353e-10 -212.0611 0 Loop time of 24.6097 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 = -212.059341017 -212.061104952 -212.061104952 Force two-norm initial, final = 0.520525 9.83977e-12 Force max component initial, final = 0.460172 9.4154e-12 Final line search alpha, max atom move = 1 9.4154e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.545 | 22.545 | 22.545 | 0.0 | 91.61 Neigh | 0.5661 | 0.5661 | 0.5661 | 0.0 | 2.30 Comm | 0.41428 | 0.41428 | 0.41428 | 0.0 | 1.68 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 1.082 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1659571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659571 -212.12505 -212.12505 -26.723818 73.644132 1.7078405 -155.52343 -212.12505 0 1659600 -212.12682 -212.12682 0.46785853 -0.92380628 -0.93386496 3.2612468 -212.12682 0 1659700 -212.12704 -212.12704 5.3214738 2.2740293 6.3447177 7.3456743 -212.12704 0 1659800 -212.12708 -212.12708 0.2696297 0.41325387 0.49072812 -0.095092872 -212.12708 0 1659900 -212.12708 -212.12708 0.15069526 0.48230059 0.081338687 -0.11155351 -212.12708 0 1660000 -212.12708 -212.12708 0.07573325 0.14683205 0.10224629 -0.021878584 -212.12708 0 1660100 -212.12708 -212.12708 0.028269066 0.030935372 -0.0041206526 0.05799248 -212.12708 0 1660200 -212.12708 -212.12708 0.020386787 0.029084874 0.090031247 -0.057955762 -212.12708 0 1660300 -212.12708 -212.12708 -7.5719255e-05 -9.1192468e-05 9.793238e-05 -0.00023389768 -212.12708 0 1660400 -212.12708 -212.12708 -1.5624112e-06 -5.6907993e-06 -6.3735059e-06 7.3770715e-06 -212.12708 0 1660498 -212.12708 -212.12708 3.357859e-09 4.7752058e-09 -7.3285364e-09 1.2626907e-08 -212.12708 0 Loop time of 29.2882 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.12504736 -212.127079936 -212.127079936 Force two-norm initial, final = 0.549212 4.00243e-10 Force max component initial, final = 0.487627 1.00242e-10 Final line search alpha, max atom move = 0.5 5.0121e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.378 | 26.378 | 26.378 | 0.0 | 90.07 Neigh | 1.2631 | 1.2631 | 1.2631 | 0.0 | 4.31 Comm | 0.4708 | 0.4708 | 0.4708 | 0.0 | 1.61 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0022135 | 0.0022135 | 0.0022135 | 0.0 | 0.01 Other | | 1.173 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 136 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 : 1660498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660498 -212.19215 -212.19215 -27.378582 71.776681 4.5083356 -158.42076 -212.19215 0 1660500 -212.19233 -212.19233 -20.418194 -28.864717 -24.052306 -8.3375604 -212.19233 0 1660600 -212.19424 -212.19424 -1.4544399 -3.8974636 -4.3739756 3.9081196 -212.19424 0 1660700 -212.19427 -212.19427 -0.82474639 -1.66195 -0.3662362 -0.446053 -212.19427 0 1660800 -212.19428 -212.19428 -0.2796031 -0.20973472 -0.80975729 0.18068271 -212.19428 0 1660900 -212.19428 -212.19428 -0.019691507 -0.020278083 0.015083253 -0.05387969 -212.19428 0 1661000 -212.19428 -212.19428 0.025063093 0.028034 -0.032260185 0.079415464 -212.19428 0 1661100 -212.19428 -212.19428 0.00098630858 -0.0026776269 0.00076616538 0.0048703873 -212.19428 0 1661162 -212.19428 -212.19428 7.6471639e-05 0.00010825601 6.1338641e-05 5.9820266e-05 -212.19428 0 Loop time of 20.9911 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.19215139 -212.194276991 -212.194276991 Force two-norm initial, final = 0.555233 4.70785e-07 Force max component initial, final = 0.496608 3.39184e-07 Final line search alpha, max atom move = 1 3.39184e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.889 | 18.889 | 18.889 | 0.0 | 89.99 Neigh | 1.0517 | 1.0517 | 1.0517 | 0.0 | 5.01 Comm | 0.20277 | 0.20277 | 0.20277 | 0.0 | 0.97 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.8455 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1661162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661162 -212.25683 -212.25683 -27.969027 61.228156 6.4500924 -151.58533 -212.25683 0 1661200 -212.25868 -212.25868 -2.5966593 -4.638537 2.18846 -5.339901 -212.25868 0 1661300 -212.2588 -212.2588 -1.1588341 -2.9063111 -0.60217624 0.031985104 -212.2588 0 1661400 -212.25882 -212.25882 -0.52064132 -0.61112342 -1.5530655 0.602265 -212.25882 0 1661500 -212.25882 -212.25882 -0.062125374 -0.10762758 -0.12244771 0.043699176 -212.25882 0 1661600 -212.25882 -212.25882 0.0016231584 -0.018544812 0.021398542 0.0020157446 -212.25882 0 1661700 -212.25882 -212.25882 9.769318e-05 -0.00020672764 -2.9366417e-05 0.0005291736 -212.25882 0 1661769 -212.25882 -212.25882 -4.9280461e-06 -5.0566935e-06 -4.102567e-06 -5.6248777e-06 -212.25882 0 Loop time of 19.1106 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.256833993 -212.258819139 -212.258819139 Force two-norm initial, final = 0.522442 4.24599e-08 Force max component initial, final = 0.475084 1.76327e-08 Final line search alpha, max atom move = 1 1.76327e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 92.84 Neigh | 0.37928 | 0.37928 | 0.37928 | 0.0 | 1.98 Comm | 0.24145 | 0.24145 | 0.24145 | 0.0 | 1.26 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.01 Other | | 0.7466 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1661769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661769 -212.31492 -212.31492 -26.898539 47.354338 8.5527006 -136.60265 -212.31492 0 1661800 -212.3164 -212.3164 0.5096589 0.76622734 -0.45714218 1.2198915 -212.3164 0 1661900 -212.31655 -212.31655 -1.8028234 -3.4476966 -2.0626437 0.10187026 -212.31655 0 1662000 -212.31655 -212.31655 -0.092813592 -0.22437601 0.29004215 -0.34410691 -212.31655 0 1662100 -212.31655 -212.31655 0.12685485 0.18920501 0.20041746 -0.0090579047 -212.31655 0 1662200 -212.31655 -212.31655 -0.0074727495 -0.010425651 -0.0023885403 -0.0096040572 -212.31655 0 1662300 -212.31655 -212.31655 0.0084747205 0.0088196772 -0.014761169 0.031365653 -212.31655 0 1662400 -212.31655 -212.31655 0.0025369109 0.0054946441 -0.0031557566 0.0052718453 -212.31655 0 1662500 -212.31655 -212.31655 -0.0029007935 -0.004572384 -0.012661761 0.0085317644 -212.31655 0 1662600 -212.31655 -212.31655 0.0005669838 0.00056526289 -0.00025384463 0.0013895331 -212.31655 0 1662700 -212.31655 -212.31655 5.9842024e-06 1.2844149e-05 2.0594993e-05 -1.5486535e-05 -212.31655 0 1662800 -212.31655 -212.31655 -1.6630607e-05 -1.4154154e-05 5.8079365e-06 -4.1545605e-05 -212.31655 0 1662900 -212.31655 -212.31655 -3.4530381e-09 -6.6692707e-09 1.4823416e-09 -5.1721852e-09 -212.31655 0 1662971 -212.31655 -212.31655 8.8832609e-09 7.3993802e-08 1.8020982e-08 -6.5365001e-08 -212.31655 0 Loop time of 37.2134 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.314919612 -212.316549906 -212.316549906 Force two-norm initial, final = 0.462608 3.15167e-10 Force max component initial, final = 0.428041 2.31758e-10 Final line search alpha, max atom move = 1 2.31758e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.698 | 34.698 | 34.698 | 0.0 | 93.24 Neigh | 0.38729 | 0.38729 | 0.38729 | 0.0 | 1.04 Comm | 0.52668 | 0.52668 | 0.52668 | 0.0 | 1.42 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.023471 | 0.023471 | 0.023471 | 0.0 | 0.06 Other | | 1.577 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1662971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662971 -212.36231 -212.36231 -20.763912 30.939898 14.461395 -107.69303 -212.36231 0 1663000 -212.36318 -212.36318 10.031903 7.6517618 10.777841 11.666106 -212.36318 0 1663100 -212.36335 -212.36335 0.67704724 -0.64915525 1.2280684 1.4522285 -212.36335 0 1663200 -212.36337 -212.36337 0.20880633 -0.22758375 0.20268007 0.65132265 -212.36337 0 1663300 -212.36337 -212.36337 -0.24932165 -0.46883428 -0.49893748 0.21980682 -212.36337 0 1663400 -212.36338 -212.36338 0.091332061 0.19031297 0.018430719 0.0652525 -212.36338 0 1663500 -212.36338 -212.36338 0.17252013 0.1437202 0.10332785 0.27051232 -212.36338 0 1663600 -212.36338 -212.36338 0.074090372 0.15891171 -0.038275263 0.10163467 -212.36338 0 1663700 -212.36338 -212.36338 0.0062660146 0.0042019532 0.0026838344 0.011912256 -212.36338 0 1663800 -212.36338 -212.36338 -6.6148683e-05 0.0016608133 -0.0015308295 -0.00032842989 -212.36338 0 1663900 -212.36338 -212.36338 -1.3387382e-07 -2.7410662e-07 -1.2277829e-07 -4.7365681e-09 -212.36338 0 1664000 -212.36338 -212.36338 -4.0142081e-09 2.4742293e-09 7.649592e-09 -2.2166446e-08 -212.36338 0 1664100 -212.36338 -212.36338 -5.344289e-10 -2.3818459e-09 9.1326504e-11 6.8723266e-10 -212.36338 0 1664172 -212.36338 -212.36338 6.0448303e-10 2.5385197e-09 -3.0807968e-10 -4.1699096e-10 -212.36338 0 Loop time of 37.8374 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 = -212.362309602 -212.363380991 -212.363380991 Force two-norm initial, final = 0.361412 1.1375e-11 Force max component initial, final = 0.337387 7.95038e-12 Final line search alpha, max atom move = 1 7.95038e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.36 | 34.36 | 34.36 | 0.0 | 90.81 Neigh | 1.1592 | 1.1592 | 1.1592 | 0.0 | 3.06 Comm | 0.60441 | 0.60441 | 0.60441 | 0.0 | 1.60 Output | 0.020938 | 0.020938 | 0.020938 | 0.0 | 0.06 Modify | 0.023365 | 0.023365 | 0.023365 | 0.0 | 0.06 Other | | 1.669 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 150 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 : 1664172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664172 -212.39535 -212.39535 -12.499066 12.211657 23.216338 -72.925192 -212.39535 0 1664200 -212.39579 -212.39579 0.023888787 -9.940231 -10.12658 20.138477 -212.39579 0 1664300 -212.39586 -212.39586 0.4651107 1.0856773 0.20393821 0.10571656 -212.39586 0 1664400 -212.39586 -212.39586 0.11517238 0.23947389 0.1612613 -0.055218059 -212.39586 0 1664500 -212.39586 -212.39586 -0.12114458 -0.15174202 0.083140665 -0.29483239 -212.39586 0 1664600 -212.39586 -212.39586 -0.00037429807 0.0014759882 0.00024638846 -0.0028452709 -212.39586 0 1664668 -212.39586 -212.39586 -5.1034414e-05 -0.00014538706 -0.0002675222 0.00025980601 -212.39586 0 Loop time of 15.5254 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395346352 -212.395859399 -212.395859399 Force two-norm initial, final = 0.248025 4.33155e-06 Force max component initial, final = 0.228431 1.02602e-06 Final line search alpha, max atom move = 1 1.02602e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.188 | 14.188 | 14.188 | 0.0 | 91.39 Neigh | 0.50911 | 0.50911 | 0.50911 | 0.0 | 3.28 Comm | 0.21778 | 0.21778 | 0.21778 | 0.0 | 1.40 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.01 Other | | 0.6087 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1664668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664668 -212.41161 -212.41161 -9.0685522 -14.521978 28.880369 -41.564048 -212.41161 0 1664700 -212.41175 -212.41175 0.10697755 -0.59222287 0.4550244 0.45813112 -212.41175 0 1664800 -212.41176 -212.41176 -0.1036301 -0.14516925 -0.011888501 -0.15383254 -212.41176 0 1664900 -212.41176 -212.41176 -0.027980344 -0.047581901 -0.033276126 -0.0030830052 -212.41176 0 1665000 -212.41176 -212.41176 -0.010427118 -0.028818517 -0.023327867 0.020865031 -212.41176 0 1665100 -212.41176 -212.41176 -0.00082272328 -0.0021371747 0.013685415 -0.01401641 -212.41176 0 1665200 -212.41176 -212.41176 -8.2176036e-06 -5.7353638e-05 5.1988072e-05 -1.9287245e-05 -212.41176 0 1665300 -212.41176 -212.41176 -1.2037221e-06 -1.4878994e-06 -4.4720542e-07 -1.6760615e-06 -212.41176 0 1665400 -212.41176 -212.41176 4.2889891e-08 -8.6003834e-08 2.0253431e-07 1.2139198e-08 -212.41176 0 1665472 -212.41176 -212.41176 5.4473393e-09 6.1058881e-09 3.5940973e-09 6.6420326e-09 -212.41176 0 Loop time of 24.6683 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 = -212.411610632 -212.411757408 -212.411757408 Force two-norm initial, final = 0.166968 3.94041e-11 Force max component initial, final = 0.130185 2.08051e-11 Final line search alpha, max atom move = 1 2.08051e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 93.41 Neigh | 0.090791 | 0.090791 | 0.090791 | 0.0 | 0.37 Comm | 0.35358 | 0.35358 | 0.35358 | 0.0 | 1.43 Output | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.08 Modify | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.01 Other | | 1.158 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1665472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665472 -212.41067 -212.41067 4.317014 -32.923889 35.8711 10.003831 -212.41067 0 1665500 -212.4107 -212.4107 0.14795483 0.31395716 0.2656272 -0.13571986 -212.4107 0 1665600 -212.4107 -212.4107 0.3897578 0.17698793 0.62521121 0.36707426 -212.4107 0 1665700 -212.4107 -212.4107 0.24898119 0.38425028 0.081912555 0.28078075 -212.4107 0 1665800 -212.4107 -212.4107 0.10014406 0.16301144 0.22824586 -0.090825132 -212.4107 0 1665900 -212.4107 -212.4107 -0.020454595 0.0035949992 -0.040454335 -0.024504449 -212.4107 0 1666000 -212.4107 -212.4107 0.0074641099 -0.070367381 0.039482524 0.053277187 -212.4107 0 1666100 -212.4107 -212.4107 -0.00041006516 0.0082067856 -0.0022266983 -0.0072102828 -212.4107 0 1666200 -212.4107 -212.4107 0.00025998649 0.00032841837 0.00025591305 0.00019562804 -212.4107 0 1666247 -212.4107 -212.4107 -6.8188145e-06 -3.0962856e-05 4.8149787e-06 5.6914336e-06 -212.4107 0 Loop time of 23.5103 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.410671617 -212.410700094 -212.410700094 Force two-norm initial, final = 0.155865 1.08347e-06 Force max component initial, final = 0.112347 2.84976e-07 Final line search alpha, max atom move = 0.5 1.42488e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.25 | 22.25 | 22.25 | 0.0 | 94.64 Neigh | 0.02891 | 0.02891 | 0.02891 | 0.0 | 0.12 Comm | 0.42173 | 0.42173 | 0.42173 | 0.0 | 1.79 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.022046 | 0.022046 | 0.022046 | 0.0 | 0.09 Other | | 0.7869 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1666247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666247 -212.39402 -212.39402 3.5479773 -59.865374 37.58171 32.927596 -212.39402 0 1666300 -212.39418 -212.39418 -0.90258971 -1.0297068 -0.84700959 -0.83105276 -212.39418 0 1666400 -212.39419 -212.39419 1.7680829 6.2769013 0.15288962 -1.1255422 -212.39419 0 1666500 -212.39419 -212.39419 -0.38529152 0.0079855912 -0.65505185 -0.50880829 -212.39419 0 1666600 -212.39419 -212.39419 0.62567211 0.6209747 0.7898417 0.46619993 -212.39419 0 1666700 -212.39419 -212.39419 -0.058808144 -0.026616323 -0.055268732 -0.094539376 -212.39419 0 1666800 -212.39419 -212.39419 -0.0048512657 -0.035188556 -0.042926209 0.063560968 -212.39419 0 1666900 -212.39419 -212.39419 0.016159461 0.054383709 0.0097662962 -0.015671623 -212.39419 0 1667000 -212.39419 -212.39419 1.7973228e-05 -0.00059855158 0.00014283029 0.00050964097 -212.39419 0 1667100 -212.39419 -212.39419 -6.824725e-06 6.6739789e-06 7.2308399e-06 -3.4378994e-05 -212.39419 0 1667200 -212.39419 -212.39419 1.4998459e-06 1.1453733e-06 1.3171997e-06 2.0369648e-06 -212.39419 0 1667300 -212.39419 -212.39419 5.2804424e-10 -1.0332815e-09 4.0929155e-09 -1.4755012e-09 -212.39419 0 1667384 -212.39419 -212.39419 -4.366235e-09 -5.6512059e-09 -5.0084363e-09 -2.4390628e-09 -212.39419 0 Loop time of 34.5231 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394022226 -212.394191471 -212.394191471 Force two-norm initial, final = 0.245701 4.12578e-11 Force max component initial, final = 0.187501 1.77049e-11 Final line search alpha, max atom move = 1 1.77049e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.161 | 32.161 | 32.161 | 0.0 | 93.16 Neigh | 0.17732 | 0.17732 | 0.17732 | 0.0 | 0.51 Comm | 0.53966 | 0.53966 | 0.53966 | 0.0 | 1.56 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.002485 | 0.002485 | 0.002485 | 0.0 | 0.01 Other | | 1.642 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1667384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667384 -212.36475 -212.36475 13.719121 -70.982706 42.013991 70.126078 -212.36475 0 1667400 -212.36513 -212.36513 -2.2457531 -5.2040785 -1.6291125 0.095931745 -212.36513 0 1667500 -212.36521 -212.36521 -0.7907844 -0.9159668 -1.3058369 -0.15054947 -212.36521 0 1667600 -212.36522 -212.36522 -0.24589231 0.28943749 -0.93746885 -0.089645581 -212.36522 0 1667700 -212.36522 -212.36522 0.37163048 0.70572601 0.40889162 0.0002738079 -212.36522 0 1667800 -212.36522 -212.36522 -0.094275378 -0.10740696 -0.16418316 -0.011236014 -212.36522 0 1667900 -212.36522 -212.36522 -0.034880029 -0.003229034 -0.011551363 -0.08985969 -212.36522 0 1668000 -212.36522 -212.36522 -0.0096210294 -0.038152905 -0.042558326 0.051848143 -212.36522 0 1668100 -212.36522 -212.36522 0.0072619795 -0.0028885461 0.01324408 0.011430405 -212.36522 0 1668200 -212.36522 -212.36522 5.2765187e-05 0.00047729929 -0.00057952171 0.00026051798 -212.36522 0 1668300 -212.36522 -212.36522 -4.0413298e-05 -4.3384859e-05 -4.7484067e-05 -3.0370967e-05 -212.36522 0 1668390 -212.36522 -212.36522 -2.3589058e-07 6.0235701e-08 -9.3991825e-07 1.720108e-07 -212.36522 0 Loop time of 31.0782 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 = -212.364746492 -212.365217516 -212.365217516 Force two-norm initial, final = 0.342311 3.07268e-09 Force max component initial, final = 0.222326 2.94358e-09 Final line search alpha, max atom move = 1 2.94358e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.707 | 28.707 | 28.707 | 0.0 | 92.37 Neigh | 0.55108 | 0.55108 | 0.55108 | 0.0 | 1.77 Comm | 0.52362 | 0.52362 | 0.52362 | 0.0 | 1.68 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.07 Other | | 1.274 | | | 4.10 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: 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 = 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 : 1668390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668390 -212.32697 -212.32697 15.619775 -83.213266 42.19562 87.876972 -212.32697 0 1668400 -212.32756 -212.32756 4.8311174 -4.8162636 15.48903 3.8205864 -212.32756 0 1668500 -212.32772 -212.32772 -0.33851915 -1.7866004 0.41065596 0.36038701 -212.32772 0 1668600 -212.32773 -212.32773 -0.057464099 0.051994977 0.052116159 -0.27650343 -212.32773 0 1668700 -212.32773 -212.32773 -0.037962035 -0.0045929731 -0.081430932 -0.027862201 -212.32773 0 1668800 -212.32773 -212.32773 0.0071168012 0.017144842 -0.069012723 0.073218285 -212.32773 0 1668900 -212.32773 -212.32773 0.0057628624 0.0047373092 0.0059290872 0.0066221909 -212.32773 0 1669000 -212.32773 -212.32773 -5.8229358e-05 -8.1625652e-05 -3.6406032e-05 -5.665639e-05 -212.32773 0 1669022 -212.32773 -212.32773 -1.0562903e-05 2.5386901e-05 -5.8398411e-05 1.3227995e-06 -212.32773 0 Loop time of 19.6784 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.326972524 -212.327730562 -212.327730562 Force two-norm initial, final = 0.405937 2.88593e-07 Force max component initial, final = 0.275265 1.8291e-07 Final line search alpha, max atom move = 1 1.8291e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.317 | 18.317 | 18.317 | 0.0 | 93.08 Neigh | 0.31734 | 0.31734 | 0.31734 | 0.0 | 1.61 Comm | 0.25741 | 0.25741 | 0.25741 | 0.0 | 1.31 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.7848 | | | 3.99 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: 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 = 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 : 1669022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669022 -212.36075 -212.36075 -12.23679 4.6124553 32.531313 -73.854139 -212.36075 0 1669100 -212.36126 -212.36126 -3.0441583 -2.3123479 -7.6584891 0.83836197 -212.36126 0 1669200 -212.36127 -212.36127 -0.38497879 -0.53989191 -0.33837033 -0.27667413 -212.36127 0 1669300 -212.36127 -212.36127 -0.17083435 -0.89944347 -0.12927553 0.51621597 -212.36127 0 1669400 -212.36127 -212.36127 0.08959623 0.032619425 0.16380119 0.072368072 -212.36127 0 1669500 -212.36127 -212.36127 -0.13411294 -0.14590132 -0.010640108 -0.24579739 -212.36127 0 1669600 -212.36127 -212.36127 6.1296457e-05 -0.00014282806 1.52339e-05 0.00031148353 -212.36127 0 1669649 -212.36127 -212.36127 -7.1702019e-05 -0.00026989487 -8.5830309e-05 0.00014061912 -212.36127 0 Loop time of 19.7593 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.360746173 -212.361274606 -212.361274606 Force two-norm initial, final = 0.258487 2.01364e-06 Force max component initial, final = 0.231368 8.45447e-07 Final line search alpha, max atom move = 1 8.45447e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 90.54 Neigh | 0.61823 | 0.61823 | 0.61823 | 0.0 | 3.13 Comm | 0.43422 | 0.43422 | 0.43422 | 0.0 | 2.20 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.01 Other | | 0.8159 | | | 4.13 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: 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 = 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 : 1669649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669649 -212.32303 -212.32303 14.813943 -87.816011 46.793361 85.464479 -212.32303 0 1669700 -212.32373 -212.32373 -0.48439027 1.4729851 0.45325625 -3.3794122 -212.32373 0 1669800 -212.32377 -212.32377 -0.18780116 1.0926709 -0.8181881 -0.83788629 -212.32377 0 1669900 -212.32377 -212.32377 0.73318106 0.34679185 0.64201692 1.2107344 -212.32377 0 1670000 -212.32377 -212.32377 -0.058612459 -0.068491729 -0.11382526 0.0064796137 -212.32377 0 1670100 -212.32378 -212.32378 -0.01828779 -0.21750497 -0.11234723 0.27498882 -212.32378 0 1670200 -212.32378 -212.32378 0.07782165 0.078215346 0.085346898 0.069902707 -212.32378 0 1670300 -212.32378 -212.32378 -0.0051145454 0.00020979808 0.020747402 -0.036300837 -212.32378 0 1670400 -212.32378 -212.32378 0.0002959672 0.0042113082 0.0037157528 -0.0070391594 -212.32378 0 1670500 -212.32378 -212.32378 -1.5650437e-09 -3.6051773e-09 -7.4205885e-09 6.3306348e-09 -212.32378 0 1670600 -212.32378 -212.32378 1.7132611e-07 -4.5599503e-07 6.5868352e-07 3.1128983e-07 -212.32378 0 1670700 -212.32378 -212.32378 7.3435743e-08 1.7283035e-07 1.071729e-08 3.6759588e-08 -212.32378 0 1670800 -212.32378 -212.32378 2.1134687e-09 2.3578224e-09 6.2998869e-09 -2.3173031e-09 -212.32378 0 1670881 -212.32378 -212.32378 -1.0766498e-09 1.3313226e-09 -7.799647e-10 -3.7813072e-09 -212.32378 0 Loop time of 37.7961 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.32303053 -212.323775207 -212.323775207 Force two-norm initial, final = 0.415242 1.48264e-11 Force max component initial, final = 0.275082 1.18432e-11 Final line search alpha, max atom move = 1 1.18432e-11 Iterations, force evaluations = 1232 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.724 | 34.724 | 34.724 | 0.0 | 91.87 Neigh | 0.58449 | 0.58449 | 0.58449 | 0.0 | 1.55 Comm | 0.74052 | 0.74052 | 0.74052 | 0.0 | 1.96 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0026162 | 0.0026162 | 0.0026162 | 0.0 | 0.01 Other | | 1.743 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 1670881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670881 -212.28433 -212.28433 14.565349 -88.558546 43.597531 88.657062 -212.28433 0 1670900 -212.28498 -212.28498 -2.1178099 -1.953911 -4.6290036 0.22948484 -212.28498 0 1671000 -212.28508 -212.28508 -0.9407808 -1.1167294 -1.2887306 -0.4168824 -212.28508 0 1671100 -212.28509 -212.28509 0.049572669 0.17752841 -0.052473929 0.023663523 -212.28509 0 1671200 -212.28509 -212.28509 -0.0029647702 -0.043622137 0.027182183 0.0075456441 -212.28509 0 1671300 -212.28509 -212.28509 0.014576653 0.01747704 0.0065661058 0.019686815 -212.28509 0 1671398 -212.28509 -212.28509 0.0024722119 0.0046426623 6.9869568e-05 0.002704104 -212.28509 0 Loop time of 16.1704 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.284325285 -212.285086774 -212.285086774 Force two-norm initial, final = 0.420307 1.97259e-05 Force max component initial, final = 0.277748 1.45512e-05 Final line search alpha, max atom move = 1 1.45512e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 91.62 Neigh | 0.49337 | 0.49337 | 0.49337 | 0.0 | 3.05 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.98 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.13 Other | | 0.6818 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1671398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671398 -212.24802 -212.24802 18.229601 -76.87503 38.450928 93.112906 -212.24802 0 1671400 -212.24812 -212.24812 7.9716574 12.849382 10.459537 0.60605222 -212.24812 0 1671500 -212.24872 -212.24872 -0.19015912 -0.11106181 -0.21433085 -0.2450847 -212.24872 0 1671600 -212.24873 -212.24873 0.087107056 0.62072294 -0.23315532 -0.12624645 -212.24873 0 1671700 -212.24873 -212.24873 0.10104351 0.26204949 -0.043871886 0.084952926 -212.24873 0 1671800 -212.24873 -212.24873 0.00086699549 0.018030692 -0.021785026 0.0063553205 -212.24873 0 1671900 -212.24873 -212.24873 -1.9556996e-05 -4.7169963e-06 -5.4403503e-05 4.4951141e-07 -212.24873 0 1671908 -212.24873 -212.24873 -8.1287706e-06 -0.00011788075 7.191067e-06 8.6303368e-05 -212.24873 0 Loop time of 15.8535 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.248018089 -212.248726485 -212.248726485 Force two-norm initial, final = 0.401437 6.26265e-07 Force max component initial, final = 0.291737 3.69492e-07 Final line search alpha, max atom move = 1 3.69492e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.56 | 14.56 | 14.56 | 0.0 | 91.84 Neigh | 0.2682 | 0.2682 | 0.2682 | 0.0 | 1.69 Comm | 0.32013 | 0.32013 | 0.32013 | 0.0 | 2.02 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.01 Other | | 0.7042 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671908 -212.21686 -212.21686 13.737447 -64.073119 32.200152 73.085308 -212.21686 0 1672000 -212.21736 -212.21736 0.086014575 -0.083769994 -0.20362165 0.54543537 -212.21736 0 1672100 -212.21736 -212.21736 0.0036115052 -0.04556898 -0.21627836 0.27268185 -212.21736 0 1672200 -212.21736 -212.21736 -0.0038103682 0.17419031 -0.1031435 -0.082477916 -212.21736 0 1672300 -212.21736 -212.21736 0.00043924948 -0.030297121 -0.0048153008 0.03643017 -212.21736 0 1672400 -212.21736 -212.21736 -0.0040588793 -0.0058576342 -0.0037931501 -0.0025258536 -212.21736 0 1672500 -212.21736 -212.21736 -9.3030194e-05 -0.00064449959 0.0015901642 -0.0012247552 -212.21736 0 1672600 -212.21736 -212.21736 0.0014750369 0.0024774775 0.0014162669 0.00053136645 -212.21736 0 1672680 -212.21736 -212.21736 -3.9209578e-08 -4.9264402e-06 4.7080423e-06 1.0076923e-07 -212.21736 0 Loop time of 23.717 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.216858406 -212.217361893 -212.217361893 Force two-norm initial, final = 0.324842 8.87358e-08 Force max component initial, final = 0.229015 1.72301e-08 Final line search alpha, max atom move = 0.5 8.61505e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.904 | 21.904 | 21.904 | 0.0 | 92.35 Neigh | 0.31758 | 0.31758 | 0.31758 | 0.0 | 1.34 Comm | 0.49435 | 0.49435 | 0.49435 | 0.0 | 2.08 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.09 Other | | 0.9792 | | | 4.13 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: 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 = 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 : 1672680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672680 -212.19294 -212.19294 9.3508773 -49.083356 22.012188 55.123801 -212.19294 0 1672700 -212.19319 -212.19319 -4.5118614 -5.155451 -1.8599358 -6.5201974 -212.19319 0 1672800 -212.19323 -212.19323 -0.12453659 -0.23320819 -0.24970851 0.10930692 -212.19323 0 1672900 -212.19323 -212.19323 -0.041112519 -0.053445357 -0.13758926 0.067697058 -212.19323 0 1673000 -212.19323 -212.19323 -0.0079645025 -0.024681733 -0.01193478 0.012723006 -212.19323 0 1673100 -212.19323 -212.19323 0.007000984 0.008827235 0.0053438574 0.0068318595 -212.19323 0 1673200 -212.19323 -212.19323 5.6661023e-07 5.2694921e-06 2.0753427e-06 -5.6450041e-06 -212.19323 0 1673300 -212.19323 -212.19323 -8.5381556e-07 -2.1175903e-06 6.5295969e-07 -1.0968161e-06 -212.19323 0 1673342 -212.19323 -212.19323 -2.4705527e-09 3.6636664e-08 2.1361296e-08 -6.5409619e-08 -212.19323 0 Loop time of 20.3348 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.192940112 -212.193227707 -212.193227707 Force two-norm initial, final = 0.244523 2.55964e-10 Force max component initial, final = 0.17275 2.04968e-10 Final line search alpha, max atom move = 1 2.04968e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.793 | 18.793 | 18.793 | 0.0 | 92.42 Neigh | 0.34104 | 0.34104 | 0.34104 | 0.0 | 1.68 Comm | 0.22482 | 0.22482 | 0.22482 | 0.0 | 1.11 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.01 Other | | 0.9745 | | | 4.79 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: 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 = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673342 -212.17765 -212.17765 7.8590621 -28.220882 13.426722 38.371346 -212.17765 0 1673400 -212.17777 -212.17777 -0.13899157 -0.095087299 -0.17381033 -0.14807707 -212.17777 0 1673500 -212.17778 -212.17778 -0.28407473 -0.16306825 -0.48432539 -0.20483055 -212.17778 0 1673600 -212.17778 -212.17778 0.012765981 -0.13316116 0.07615015 0.095308949 -212.17778 0 1673700 -212.17778 -212.17778 -0.015636468 -0.043252904 0.013294576 -0.016951076 -212.17778 0 1673800 -212.17778 -212.17778 -0.0029169663 -0.0082450926 -0.0017095915 0.0012037852 -212.17778 0 1673900 -212.17778 -212.17778 0.00068956668 0.0022574765 0.00076009754 -0.00094887399 -212.17778 0 1674000 -212.17778 -212.17778 -2.1179333e-06 -6.7517712e-06 -4.8718413e-06 5.2698126e-06 -212.17778 0 1674100 -212.17778 -212.17778 -7.8779103e-08 4.6934863e-07 -1.0762002e-06 3.7051425e-07 -212.17778 0 1674151 -212.17778 -212.17778 7.3886091e-08 3.0439649e-07 -1.2456525e-07 4.182703e-08 -212.17778 0 Loop time of 24.7364 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 = -212.177652205 -212.177777718 -212.177777718 Force two-norm initial, final = 0.157187 1.04577e-09 Force max component initial, final = 0.120258 9.54143e-10 Final line search alpha, max atom move = 1 9.54143e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.926 | 22.926 | 22.926 | 0.0 | 92.68 Neigh | 0.3133 | 0.3133 | 0.3133 | 0.0 | 1.27 Comm | 0.2227 | 0.2227 | 0.2227 | 0.0 | 0.90 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.038466 | 0.038466 | 0.038466 | 0.0 | 0.16 Other | | 1.236 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1674151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674151 -212.17186 -212.17186 4.0552939 -8.1988273 5.0322061 15.332503 -212.17186 0 1674200 -212.17188 -212.17188 0.094205588 0.24988554 0.01846801 0.014263215 -212.17188 0 1674300 -212.17188 -212.17188 0.12952812 0.054139805 0.18081571 0.15362884 -212.17188 0 1674400 -212.17188 -212.17188 -0.0012105302 -0.0057816752 -0.0009748969 0.0031249815 -212.17188 0 1674500 -212.17188 -212.17188 -0.00030701281 -3.7414504e-05 -0.0013166126 0.00043298868 -212.17188 0 1674600 -212.17188 -212.17188 1.4624988e-06 9.4565521e-07 7.3434923e-06 -3.901651e-06 -212.17188 0 1674616 -212.17188 -212.17188 -1.4371947e-06 -3.2707509e-06 -1.0933667e-05 9.8928334e-06 -212.17188 0 Loop time of 13.9588 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 = -212.171859534 -212.171882262 -212.171882262 Force two-norm initial, final = 0.0577606 4.81265e-08 Force max component initial, final = 0.0480556 3.42689e-08 Final line search alpha, max atom move = 1 3.42689e-08 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 93.59 Neigh | 0.05088 | 0.05088 | 0.05088 | 0.0 | 0.36 Comm | 0.24777 | 0.24777 | 0.24777 | 0.0 | 1.78 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.01 Other | | 0.5951 | | | 4.26 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: 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 : 1674616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674616 -212.17585 -212.17585 -2.9693993 4.5360208 -3.7449038 -9.6993148 -212.17585 0 1674700 -212.17586 -212.17586 -0.011827786 0.13438224 -0.11636775 -0.053497839 -212.17586 0 1674800 -212.17586 -212.17586 0.073550552 0.0066817945 0.072399443 0.14157042 -212.17586 0 1674900 -212.17586 -212.17586 -0.0045037922 0.0015366096 0.00059748047 -0.015645467 -212.17586 0 1675000 -212.17586 -212.17586 -1.0876058e-05 -2.5928385e-05 -2.4122273e-05 1.7422483e-05 -212.17586 0 1675036 -212.17586 -212.17586 -3.6369188e-08 -2.0335951e-08 -3.2237071e-07 2.335991e-07 -212.17586 0 Loop time of 12.8613 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.175848163 -212.175859653 -212.175859653 Force two-norm initial, final = 0.0363764 4.90283e-08 Force max component initial, final = 0.0304007 1.04129e-08 Final line search alpha, max atom move = 0.5 5.20646e-09 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.893 | 11.893 | 11.893 | 0.0 | 92.47 Neigh | 0.07417 | 0.07417 | 0.07417 | 0.0 | 0.58 Comm | 0.31053 | 0.31053 | 0.31053 | 0.0 | 2.41 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.01 Other | | 0.5829 | | | 4.53 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: 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 = 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 : 1675036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675036 -212.18942 -212.18942 -7.5432483 22.287622 -12.079487 -32.837879 -212.18942 0 1675100 -212.18951 -212.18951 -0.12797299 -0.32158942 -0.10917642 0.046846879 -212.18951 0 1675200 -212.18952 -212.18952 0.079015318 0.17268137 0.12357026 -0.059205671 -212.18952 0 1675300 -212.18952 -212.18952 0.0075163326 0.022057935 0.026085146 -0.025594084 -212.18952 0 1675400 -212.18952 -212.18952 -0.00036076385 -0.0031459926 0.0024795964 -0.00041589541 -212.18952 0 1675500 -212.18952 -212.18952 -2.5434991e-07 -3.2021422e-07 -1.9688602e-07 -2.4594949e-07 -212.18952 0 1675600 -212.18952 -212.18952 1.9188217e-08 -8.3813492e-08 1.3538719e-07 5.9909543e-09 -212.18952 0 1675673 -212.18952 -212.18952 9.480667e-10 3.9048834e-09 3.5030525e-09 -4.5637358e-09 -212.18952 0 Loop time of 19.6696 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 = -212.189422943 -212.189516512 -212.189516512 Force two-norm initial, final = 0.131859 2.46762e-11 Force max component initial, final = 0.102922 1.43044e-11 Final line search alpha, max atom move = 1 1.43044e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.304 | 18.304 | 18.304 | 0.0 | 93.06 Neigh | 0.16373 | 0.16373 | 0.16373 | 0.0 | 0.83 Comm | 0.28833 | 0.28833 | 0.28833 | 0.0 | 1.47 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.017716 | 0.017716 | 0.017716 | 0.0 | 0.09 Other | | 0.8959 | | | 4.55 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: 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 = 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 : 1675673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675673 -212.21189 -212.21189 -9.4550355 42.912345 -20.383795 -50.893657 -212.21189 0 1675700 -212.21212 -212.21212 1.1555586 6.4214443 -3.5661153 0.61134681 -212.21212 0 1675800 -212.21213 -212.21213 0.65270045 1.5640997 0.60320664 -0.20920494 -212.21213 0 1675900 -212.21213 -212.21213 -0.0094565052 -0.52430502 -0.007043726 0.50297923 -212.21213 0 1676000 -212.21213 -212.21213 -0.22386559 -0.50499757 -0.5676082 0.40100902 -212.21213 0 1676100 -212.21213 -212.21213 0.12165727 -0.0388803 0.25526531 0.1485868 -212.21213 0 1676200 -212.21213 -212.21213 -0.00012000319 0.0086755877 -0.010349062 0.0013134651 -212.21213 0 1676300 -212.21213 -212.21213 -5.0609701e-05 5.5468559e-05 0.00013900088 -0.00034629854 -212.21213 0 1676400 -212.21213 -212.21213 1.1341959e-06 -1.9846118e-05 2.651479e-05 -3.2660851e-06 -212.21213 0 1676500 -212.21213 -212.21213 -1.5429537e-08 1.0686121e-08 2.5002057e-09 -5.9474937e-08 -212.21213 0 1676600 -212.21213 -212.21213 -2.8208661e-08 -1.1669714e-08 -2.5883386e-08 -4.7072882e-08 -212.21213 0 1676700 -212.21213 -212.21213 -4.172606e-11 -2.0917302e-10 7.9868554e-10 -7.1469071e-10 -212.21213 0 1676747 -212.21213 -212.21213 2.4328326e-10 -1.8548822e-12 -5.2001896e-10 1.2517236e-09 -212.21213 0 Loop time of 32.7329 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.211888704 -212.212133996 -212.212133996 Force two-norm initial, final = 0.22106 4.41117e-12 Force max component initial, final = 0.159505 3.92328e-12 Final line search alpha, max atom move = 1 3.92328e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.6 | 30.6 | 30.6 | 0.0 | 93.48 Neigh | 0.17196 | 0.17196 | 0.17196 | 0.0 | 0.53 Comm | 0.43447 | 0.43447 | 0.43447 | 0.0 | 1.33 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.07 Other | | 1.503 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1676747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676747 -212.2419 -212.2419 -13.046057 58.510755 -27.245305 -70.403619 -212.2419 0 1676800 -212.24233 -212.24233 0.1436943 -3.3419906 2.3701801 1.4028935 -212.24233 0 1676900 -212.24234 -212.24234 0.49377608 0.38262861 0.9691769 0.12952273 -212.24234 0 1677000 -212.24234 -212.24234 -0.25274178 -0.0070345683 -0.26669487 -0.4844959 -212.24234 0 1677100 -212.24234 -212.24234 0.0051434155 -0.12093092 0.13172668 0.0046344789 -212.24234 0 1677200 -212.24234 -212.24234 -0.0015552876 0.0099826052 -0.0052197577 -0.0094287102 -212.24234 0 1677300 -212.24234 -212.24234 -8.0320913e-05 0.00039335693 -0.0004528618 -0.00018145788 -212.24234 0 1677400 -212.24234 -212.24234 -8.6252832e-05 -6.3504516e-05 -0.00034028871 0.00014503473 -212.24234 0 1677500 -212.24234 -212.24234 -1.8489102e-07 -1.4904604e-07 -1.8237828e-07 -2.2324873e-07 -212.24234 0 1677600 -212.24234 -212.24234 -5.0051465e-08 2.107192e-08 -1.0433051e-07 -6.68958e-08 -212.24234 0 1677700 -212.24234 -212.24234 -9.8161123e-09 -6.1188745e-09 -2.608483e-09 -2.0720979e-08 -212.24234 0 1677800 -212.24234 -212.24234 3.4308543e-10 4.2495254e-10 2.5476338e-10 3.4954038e-10 -212.24234 0 1677829 -212.24234 -212.24234 2.6521287e-10 -5.9557337e-11 8.1233559e-10 4.2860363e-11 -212.24234 0 Loop time of 33.0796 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 = -212.241896984 -212.242343804 -212.242343804 Force two-norm initial, final = 0.30299 2.84712e-12 Force max component initial, final = 0.220635 2.54582e-12 Final line search alpha, max atom move = 1 2.54582e-12 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.476 | 30.476 | 30.476 | 0.0 | 92.13 Neigh | 0.5066 | 0.5066 | 0.5066 | 0.0 | 1.53 Comm | 0.55487 | 0.55487 | 0.55487 | 0.0 | 1.68 Output | 0.02081 | 0.02081 | 0.02081 | 0.0 | 0.06 Modify | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.01 Other | | 1.519 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1677829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677829 -212.27744 -212.27744 -15.662315 71.4417 -34.566386 -83.862258 -212.27744 0 1677900 -212.27805 -212.27805 1.7431929 3.3142325 1.8071567 0.10818956 -212.27805 0 1678000 -212.27807 -212.27807 -0.47219854 -0.85233756 -0.13852554 -0.42573251 -212.27807 0 1678100 -212.27807 -212.27807 0.13540715 -0.11220294 0.33579101 0.18263337 -212.27807 0 1678200 -212.27807 -212.27807 -0.020066539 -0.015996038 -0.080466507 0.036262929 -212.27807 0 1678300 -212.27808 -212.27808 0.016393476 0.016413798 -0.083544519 0.11631115 -212.27808 0 1678400 -212.27808 -212.27808 0.0017603521 0.13010303 -0.0029189016 -0.12190307 -212.27808 0 1678500 -212.27808 -212.27808 0.025009351 0.018393 0.013644644 0.04299041 -212.27808 0 1678600 -212.27808 -212.27808 -0.008659285 0.0059910061 -0.031775235 -0.00019362572 -212.27808 0 1678700 -212.27808 -212.27808 -0.0046901399 -0.00603498 -0.0037535409 -0.0042818989 -212.27808 0 1678800 -212.27808 -212.27808 0.0058228854 0.0079158347 0.012761479 -0.0032086574 -212.27808 0 1678900 -212.27808 -212.27808 -5.0866914e-07 -4.9486161e-05 4.2055347e-05 5.9048064e-06 -212.27808 0 1679000 -212.27808 -212.27808 6.0930358e-07 1.0486733e-06 1.7350223e-06 -9.5578479e-07 -212.27808 0 1679100 -212.27808 -212.27808 -1.1942893e-08 -2.3542171e-09 -2.5464432e-08 -8.0100303e-09 -212.27808 0 1679134 -212.27808 -212.27808 -3.1929783e-09 -5.4932042e-09 -6.6562531e-09 2.5705224e-09 -212.27808 0 Loop time of 40.1413 on 1 procs for 1305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.277439028 -212.278075137 -212.278075137 Force two-norm initial, final = 0.366046 2.87457e-11 Force max component initial, final = 0.262788 2.08586e-11 Final line search alpha, max atom move = 1 2.08586e-11 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.126 | 37.126 | 37.126 | 0.0 | 92.49 Neigh | 0.72202 | 0.72202 | 0.72202 | 0.0 | 1.80 Comm | 0.59889 | 0.59889 | 0.59889 | 0.0 | 1.49 Output | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.00 Modify | 0.019098 | 0.019098 | 0.019098 | 0.0 | 0.05 Other | | 1.675 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679134 -212.31594 -212.31594 -16.383597 79.390369 -40.489775 -88.051386 -212.31594 0 1679200 -212.31666 -212.31666 1.3721682 2.2407385 6.1611147 -4.2853486 -212.31666 0 1679300 -212.31669 -212.31669 -0.27365794 -0.41205022 0.15201723 -0.56094082 -212.31669 0 1679400 -212.31669 -212.31669 0.095969976 0.15299739 -0.13997291 0.27488545 -212.31669 0 1679500 -212.31669 -212.31669 0.011786344 0.086876771 -0.038838765 -0.012678973 -212.31669 0 1679600 -212.31669 -212.31669 -0.0025274658 0.00020671333 -0.017332733 0.0095436219 -212.31669 0 1679666 -212.31669 -212.31669 -0.00034004288 2.3344724e-05 -0.001107437 6.3963608e-05 -212.31669 0 Loop time of 16.8501 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 = -212.315937749 -212.316686175 -212.316686175 Force two-norm initial, final = 0.397054 4.03133e-06 Force max component initial, final = 0.275881 3.47004e-06 Final line search alpha, max atom move = 1 3.47004e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 90.73 Neigh | 0.63597 | 0.63597 | 0.63597 | 0.0 | 3.77 Comm | 0.22382 | 0.22382 | 0.22382 | 0.0 | 1.33 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.01 Other | | 0.7006 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679666 -212.35406 -212.35406 -14.902766 84.821748 -44.693336 -84.836709 -212.35406 0 1679700 -212.35474 -212.35474 0.98329063 3.3486198 -0.80948022 0.4107323 -212.35474 0 1679800 -212.3548 -212.3548 -0.41554556 -1.1513447 0.026225307 -0.12151732 -212.3548 0 1679900 -212.3548 -212.3548 -0.26177102 0.095604376 -0.36591365 -0.51500377 -212.3548 0 1680000 -212.3548 -212.3548 -0.014246666 -0.15278032 -0.058019921 0.16806024 -212.3548 0 1680100 -212.3548 -212.3548 0.00017922392 -0.0011263251 -0.0011519992 0.002815996 -212.3548 0 1680200 -212.3548 -212.3548 -1.7512092e-05 -1.338099e-05 -3.6772748e-06 -3.5478012e-05 -212.3548 0 1680300 -212.3548 -212.3548 1.2290185e-05 1.1572088e-05 1.3406496e-05 1.1891972e-05 -212.3548 0 1680400 -212.3548 -212.3548 -1.0485197e-08 -7.760346e-08 1.1042175e-07 -6.427388e-08 -212.3548 0 1680468 -212.3548 -212.3548 -2.4931168e-10 -9.5686407e-10 3.6405959e-09 -3.4316668e-09 -212.3548 0 Loop time of 24.5834 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 = -212.354061945 -212.354797615 -212.354797615 Force two-norm initial, final = 0.405388 3.01945e-11 Force max component initial, final = 0.265777 1.14066e-11 Final line search alpha, max atom move = 1 1.14066e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.984 | 22.984 | 22.984 | 0.0 | 93.49 Neigh | 0.30379 | 0.30379 | 0.30379 | 0.0 | 1.24 Comm | 0.26062 | 0.26062 | 0.26062 | 0.0 | 1.06 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.08 Modify | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.09 Other | | 0.9926 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1680468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680468 -212.38789 -212.38789 -14.521996 81.875173 -47.689315 -77.751848 -212.38789 0 1680500 -212.38843 -212.38843 -8.4848427 -13.910438 -8.806022 -2.7380677 -212.38843 0 1680600 -212.3885 -212.3885 0.062449515 -0.025353802 0.1519852 0.060717148 -212.3885 0 1680700 -212.3885 -212.3885 -0.021271015 0.20357875 -0.20451277 -0.06287902 -212.3885 0 1680800 -212.3885 -212.3885 -0.038330967 -0.030574031 -0.080315834 -0.0041030354 -212.3885 0 1680900 -212.3885 -212.3885 8.4364424e-05 0.0019851786 -0.0010393499 -0.00069273541 -212.3885 0 1681000 -212.3885 -212.3885 -0.00031897603 -0.00029915764 -0.00020185393 -0.00045591651 -212.3885 0 1681100 -212.3885 -212.3885 3.1587915e-06 -3.3786161e-06 6.9742558e-06 5.8807348e-06 -212.3885 0 1681200 -212.3885 -212.3885 -1.8913772e-08 -3.5293001e-08 -2.6870578e-08 5.4222644e-09 -212.3885 0 1681300 -212.3885 -212.3885 8.6988978e-10 2.2532461e-09 -1.1689791e-09 1.5254024e-09 -212.3885 0 1681400 -212.3885 -212.3885 1.9123915e-10 -2.2348992e-09 8.6296842e-10 1.9456482e-09 -212.3885 0 1681464 -212.3885 -212.3885 -2.4008353e-10 -5.8605026e-10 -1.2967487e-10 -4.5254463e-12 -212.3885 0 Loop time of 30.7797 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.387894082 -212.388502898 -212.388502898 Force two-norm initial, final = 0.387509 2.27181e-12 Force max component initial, final = 0.256472 1.83493e-12 Final line search alpha, max atom move = 1 1.83493e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.445 | 28.445 | 28.445 | 0.0 | 92.41 Neigh | 0.67614 | 0.67614 | 0.67614 | 0.0 | 2.20 Comm | 0.51407 | 0.51407 | 0.51407 | 0.0 | 1.67 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.142 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681464 -212.41326 -212.41326 -8.1293705 75.738799 -47.726796 -52.400115 -212.41326 0 1681500 -212.41357 -212.41357 -1.373877 -2.7948442 -4.9217754 3.5949886 -212.41357 0 1681600 -212.4136 -212.4136 -0.84726009 -2.6798303 0.22530372 -0.087253721 -212.4136 0 1681700 -212.41361 -212.41361 0.55338017 1.024285 -0.044980759 0.68083628 -212.41361 0 1681800 -212.41361 -212.41361 -0.24740077 -0.28921326 0.22174273 -0.67473179 -212.41361 0 1681900 -212.41361 -212.41361 0.0057504431 -0.060187262 -0.0094261774 0.086864769 -212.41361 0 1682000 -212.41361 -212.41361 0.012862176 0.068148827 0.071943075 -0.10150537 -212.41361 0 1682100 -212.41361 -212.41361 0.017251965 0.074960652 0.023065437 -0.046270193 -212.41361 0 1682200 -212.41361 -212.41361 -0.14251387 -0.0095699908 -0.18169984 -0.23627178 -212.41361 0 1682300 -212.41361 -212.41361 0.024830404 -0.024326422 0.052439976 0.046377658 -212.41361 0 1682400 -212.41361 -212.41361 -0.019490423 -0.01875964 0.002240274 -0.041951904 -212.41361 0 1682500 -212.41361 -212.41361 0.0014066545 -0.0037233281 0.0088192818 -0.00087599036 -212.41361 0 1682600 -212.41361 -212.41361 0.00068227597 0.003870173 0.013387002 -0.015210347 -212.41361 0 1682700 -212.41361 -212.41361 1.1978852e-06 -7.8277764e-06 -2.1226834e-06 1.3544115e-05 -212.41361 0 1682800 -212.41361 -212.41361 1.1080229e-06 1.8435085e-06 -1.7802792e-07 1.658588e-06 -212.41361 0 1682900 -212.41361 -212.41361 3.197232e-08 1.7000818e-07 -7.1047589e-08 -3.0436329e-09 -212.41361 0 1683000 -212.41361 -212.41361 1.1713187e-09 -4.3428802e-09 6.1655866e-10 7.2402775e-09 -212.41361 0 1683012 -212.41361 -212.41361 2.3175785e-09 4.8334173e-10 3.239397e-09 3.2299968e-09 -212.41361 0 Loop time of 47.3884 on 1 procs for 1548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.413259362 -212.413614304 -212.413614304 Force two-norm initial, final = 0.327263 1.73488e-11 Force max component initial, final = 0.237225 1.01481e-11 Final line search alpha, max atom move = 1 1.01481e-11 Iterations, force evaluations = 1548 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.3 | 44.3 | 44.3 | 0.0 | 93.48 Neigh | 0.56762 | 0.56762 | 0.56762 | 0.0 | 1.20 Comm | 0.72326 | 0.72326 | 0.72326 | 0.0 | 1.53 Output | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.00 Modify | 0.023895 | 0.023895 | 0.023895 | 0.0 | 0.05 Other | | 1.773 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1683012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683012 -212.42611 -212.42611 -3.2364541 63.456198 -46.557901 -26.60766 -212.42611 0 1683100 -212.42624 -212.42624 0.38726051 0.73051885 -0.55476409 0.98602677 -212.42624 0 1683200 -212.42624 -212.42624 0.2425949 0.44685158 0.052441007 0.22849211 -212.42624 0 1683300 -212.42624 -212.42624 -0.050247455 -0.052447538 0.07858532 -0.17688015 -212.42624 0 1683400 -212.42624 -212.42624 -0.00093953756 0.0053157303 -0.0010606111 -0.0070737318 -212.42624 0 1683500 -212.42624 -212.42624 0.00090281371 0.0010779157 0.0007967464 0.00083377901 -212.42624 0 1683600 -212.42624 -212.42624 0.00083912672 0.0013547718 0.0012087593 -4.6150903e-05 -212.42624 0 1683621 -212.42624 -212.42624 -0.00016483798 0.00056565052 -0.00024706781 -0.00081309664 -212.42624 0 Loop time of 18.7448 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.426112134 -212.426242379 -212.426242379 Force two-norm initial, final = 0.261029 3.20121e-06 Force max component initial, final = 0.198742 2.54674e-06 Final line search alpha, max atom move = 1 2.54674e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 92.70 Neigh | 0.30795 | 0.30795 | 0.30795 | 0.0 | 1.64 Comm | 0.32592 | 0.32592 | 0.32592 | 0.0 | 1.74 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.01 Other | | 0.7338 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683621 -212.42341 -212.42341 1.7015182 42.928227 -44.231624 6.4079526 -212.42341 0 1683700 -212.42345 -212.42345 0.081840995 0.035665036 0.12660836 0.083249587 -212.42345 0 1683800 -212.42345 -212.42345 -0.15035946 -0.21638874 0.012813712 -0.24750336 -212.42345 0 1683900 -212.42345 -212.42345 -0.016474563 0.011812021 -0.032833071 -0.028402639 -212.42345 0 1683985 -212.42345 -212.42345 4.6375232e-05 -7.9990272e-05 9.4173653e-05 0.00012494232 -212.42345 0 Loop time of 11.0237 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.423409111 -212.42344703 -212.42344703 Force two-norm initial, final = 0.19426 1.83431e-06 Force max component initial, final = 0.138527 3.91299e-07 Final line search alpha, max atom move = 1 3.91299e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 92.86 Neigh | 0.0086157 | 0.0086157 | 0.0086157 | 0.0 | 0.08 Comm | 0.18308 | 0.18308 | 0.18308 | 0.0 | 1.66 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.01 Other | | 0.594 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683985 -212.40354 -212.40354 8.9119007 20.905419 -39.429593 45.259876 -212.40354 0 1684000 -212.4037 -212.4037 1.8850406 1.8677101 2.0735718 1.7138399 -212.4037 0 1684100 -212.40374 -212.40374 -0.16363185 0.080476203 -0.029533388 -0.54183836 -212.40374 0 1684200 -212.40374 -212.40374 -0.068203068 -0.063951958 0.17485288 -0.31551013 -212.40374 0 1684300 -212.40374 -212.40374 -0.0076364922 0.0056388774 -0.013066319 -0.015482035 -212.40374 0 1684400 -212.40374 -212.40374 -8.3929438e-06 3.7958145e-05 5.0911041e-05 -0.00011404802 -212.40374 0 1684500 -212.40374 -212.40374 2.3670107e-07 2.3283738e-05 5.1222888e-06 -2.7695923e-05 -212.40374 0 1684600 -212.40374 -212.40374 -5.500062e-09 4.8360053e-09 -1.8068874e-08 -3.267317e-09 -212.40374 0 1684700 -212.40374 -212.40374 -1.1389185e-09 -2.1683479e-09 -3.9844293e-10 -8.4996476e-10 -212.40374 0 1684800 -212.40374 -212.40374 -2.3310228e-09 -2.346215e-09 1.5510699e-10 -4.8019604e-09 -212.40374 0 1684876 -212.40374 -212.40374 -5.8005783e-13 -7.0754403e-11 -2.456724e-10 3.1468663e-10 -212.40374 0 Loop time of 27.4879 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 = -212.40353715 -212.403743479 -212.403743479 Force two-norm initial, final = 0.201623 1.66055e-12 Force max component initial, final = 0.141749 9.85491e-13 Final line search alpha, max atom move = 1 9.85491e-13 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.898 | 25.898 | 25.898 | 0.0 | 94.22 Neigh | 0.1741 | 0.1741 | 0.1741 | 0.0 | 0.63 Comm | 0.38055 | 0.38055 | 0.38055 | 0.0 | 1.38 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 1.033 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1684876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684876 -212.36681 -212.36681 16.154519 -4.3109598 -33.873748 86.648264 -212.36681 0 1684900 -212.36738 -212.36738 -0.83081779 1.5904337 -1.7621958 -2.3206913 -212.36738 0 1685000 -212.36746 -212.36746 0.90742048 1.3729531 -0.72871518 2.0780235 -212.36746 0 1685100 -212.36747 -212.36747 -0.12462852 -0.45264043 0.31214616 -0.23339128 -212.36747 0 1685200 -212.36747 -212.36747 -0.11646313 -0.63273875 0.10068091 0.18266847 -212.36747 0 1685300 -212.36747 -212.36747 -0.13698052 0.0062111283 -0.22694274 -0.19020995 -212.36747 0 1685400 -212.36747 -212.36747 -0.0030089167 0.020552232 -0.00301749 -0.026561492 -212.36747 0 1685500 -212.36747 -212.36747 0.002327307 0.007403956 0.020706175 -0.02112821 -212.36747 0 1685600 -212.36747 -212.36747 4.0857895e-08 1.0321132e-05 3.9595649e-06 -1.4158123e-05 -212.36747 0 1685700 -212.36747 -212.36747 1.3341843e-05 1.579088e-05 1.8466409e-05 5.7682392e-06 -212.36747 0 1685800 -212.36747 -212.36747 -5.289966e-06 -6.3974126e-07 2.8767905e-06 -1.8106947e-05 -212.36747 0 1685900 -212.36747 -212.36747 -1.3927828e-07 -1.5296548e-06 -1.8947699e-06 3.0065899e-06 -212.36747 0 1686000 -212.36747 -212.36747 4.7990334e-09 5.8805426e-09 2.7150892e-09 5.8014683e-09 -212.36747 0 1686100 -212.36747 -212.36747 3.3185547e-10 -8.1778907e-11 2.6158671e-10 8.157586e-10 -212.36747 0 1686148 -212.36747 -212.36747 2.4871177e-09 -1.0939991e-09 3.2669087e-09 5.2884435e-09 -212.36747 0 Loop time of 39.1513 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 = -212.366808291 -212.367468845 -212.367468845 Force two-norm initial, final = 0.297491 2.01865e-11 Force max component initial, final = 0.271388 1.65614e-11 Final line search alpha, max atom move = 1 1.65614e-11 Iterations, force evaluations = 1272 2543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.018 | 36.018 | 36.018 | 0.0 | 92.00 Neigh | 1.0289 | 1.0289 | 1.0289 | 0.0 | 2.63 Comm | 0.51642 | 0.51642 | 0.51642 | 0.0 | 1.32 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.002758 | 0.002758 | 0.002758 | 0.0 | 0.01 Other | | 1.584 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1686148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686148 -212.31555 -212.31555 22.193305 -26.836563 -25.537897 118.95437 -212.31555 0 1686200 -212.31673 -212.31673 11.123288 11.598151 4.3004571 17.471256 -212.31673 0 1686300 -212.3168 -212.3168 -0.58852017 -0.96043979 -1.1247106 0.31958986 -212.3168 0 1686400 -212.3168 -212.3168 -0.03075099 -0.11176487 -0.060744926 0.08025683 -212.3168 0 1686500 -212.3168 -212.3168 0.004155507 0.016417461 -0.00017507459 -0.0037758654 -212.3168 0 1686570 -212.3168 -212.3168 0.0011420183 -9.9619317e-05 0.0018795028 0.0016461713 -212.3168 0 Loop time of 13.42 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.315548789 -212.316799282 -212.316799282 Force two-norm initial, final = 0.398806 8.62504e-06 Force max component initial, final = 0.372612 5.88846e-06 Final line search alpha, max atom move = 1 5.88846e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 91.05 Neigh | 0.59063 | 0.59063 | 0.59063 | 0.0 | 4.40 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 1.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.01 Other | | 0.4678 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1686570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686570 -212.25336 -212.25336 30.735529 -43.876476 -18.986698 155.06976 -212.25336 0 1686600 -212.25509 -212.25509 -20.200973 -6.4262255 -23.51201 -30.664683 -212.25509 0 1686700 -212.25527 -212.25527 -0.69791036 1.1110042 -1.346285 -1.8584503 -212.25527 0 1686800 -212.25528 -212.25528 -0.079457903 -0.12446114 -0.040605118 -0.073307448 -212.25528 0 1686900 -212.25528 -212.25528 -0.27630866 -0.24861972 -0.40923886 -0.1710674 -212.25528 0 1687000 -212.25528 -212.25528 -0.039444781 0.051691212 -0.065028308 -0.10499725 -212.25528 0 1687100 -212.25528 -212.25528 -6.3856515e-05 -0.00010201326 0.00024200759 -0.00033156387 -212.25528 0 1687200 -212.25528 -212.25528 -1.3108733e-05 1.2867503e-05 -7.8381594e-06 -4.4355542e-05 -212.25528 0 1687300 -212.25528 -212.25528 -9.1710085e-09 -3.3904241e-08 -1.4481767e-08 2.0872983e-08 -212.25528 0 1687336 -212.25528 -212.25528 3.7961826e-08 -9.6475983e-07 -1.3216493e-06 2.4002947e-06 -212.25528 0 Loop time of 23.8408 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.253363547 -212.25527658 -212.25527658 Force two-norm initial, final = 0.518299 9.11039e-09 Force max component initial, final = 0.48581 7.51816e-09 Final line search alpha, max atom move = 1 7.51816e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.705 | 21.705 | 21.705 | 0.0 | 91.04 Neigh | 0.90076 | 0.90076 | 0.90076 | 0.0 | 3.78 Comm | 0.28921 | 0.28921 | 0.28921 | 0.0 | 1.21 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.09 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.01 Other | | 0.9239 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1687336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687336 -212.18469 -212.18469 32.056185 -59.261586 -13.17954 168.60968 -212.18469 0 1687400 -212.18694 -212.18694 8.2641525 15.151178 12.21572 -2.5744397 -212.18694 0 1687500 -212.187 -212.187 0.87243894 3.0284779 0.26854481 -0.67970589 -212.187 0 1687600 -212.187 -212.187 0.12491353 0.79504875 -0.33036128 -0.089946889 -212.187 0 1687700 -212.18701 -212.18701 -0.076683809 -0.050812438 -0.11052497 -0.068714021 -212.18701 0 1687800 -212.18701 -212.18701 0.049994112 0.2854405 0.14593481 -0.28139298 -212.18701 0 1687900 -212.18701 -212.18701 -0.0028734356 -0.0084254703 0.011395896 -0.011590733 -212.18701 0 1688000 -212.18701 -212.18701 -0.0031067565 -0.001250625 -0.0085971222 0.00052747762 -212.18701 0 1688042 -212.18701 -212.18701 0.0028568745 0.0029441952 0.0029186853 0.0027077431 -212.18701 0 Loop time of 22.6096 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.184691458 -212.187007738 -212.187007738 Force two-norm initial, final = 0.572668 1.61675e-05 Force max component initial, final = 0.528335 9.22999e-06 Final line search alpha, max atom move = 1 9.22999e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.157 | 20.157 | 20.157 | 0.0 | 89.15 Neigh | 1.1594 | 1.1594 | 1.1594 | 0.0 | 5.13 Comm | 0.31853 | 0.31853 | 0.31853 | 0.0 | 1.41 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 0.9725 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1688042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688042 -212.11369 -212.11369 30.389325 -72.384376 -9.5527385 173.10509 -212.11369 0 1688100 -212.11607 -212.11607 -8.2998648 -13.913569 -3.4262131 -7.5598123 -212.11607 0 1688200 -212.11614 -212.11614 0.39105756 0.30563283 0.31818334 0.54935652 -212.11614 0 1688300 -212.11614 -212.11614 0.55323565 0.8743093 0.38952175 0.3958759 -212.11614 0 1688400 -212.11614 -212.11614 0.3441568 1.8275025 -0.12389034 -0.67114174 -212.11614 0 1688500 -212.11614 -212.11614 0.15985898 0.21930604 0.17271038 0.087560537 -212.11614 0 1688600 -212.11614 -212.11614 0.032495711 0.068203601 0.02946358 -0.00018004789 -212.11614 0 1688700 -212.11614 -212.11614 0.005378066 0.020676966 0.0071100378 -0.011652805 -212.11614 0 1688777 -212.11614 -212.11614 -0.00014651341 0.003579918 -0.00033524508 -0.0036842132 -212.11614 0 Loop time of 22.7858 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.113692599 -212.116144047 -212.116144047 Force two-norm initial, final = 0.600314 3.36167e-05 Force max component initial, final = 0.542541 1.15444e-05 Final line search alpha, max atom move = 1 1.15444e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.023 | 21.023 | 21.023 | 0.0 | 92.26 Neigh | 0.51316 | 0.51316 | 0.51316 | 0.0 | 2.25 Comm | 0.33549 | 0.33549 | 0.33549 | 0.0 | 1.47 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.01 Other | | 0.9126 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1688777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688777 -212.04416 -212.04416 27.773356 -80.043311 -6.4111523 169.77453 -212.04416 0 1688800 -212.04627 -212.04627 -1.0183147 -0.67946608 0.23401033 -2.6094883 -212.04627 0 1688900 -212.04648 -212.04648 -1.2840201 -0.81763967 -0.29297364 -2.7414469 -212.04648 0 1689000 -212.04648 -212.04648 -0.52536005 -0.80940158 0.11818688 -0.88486546 -212.04648 0 1689100 -212.04649 -212.04649 -0.019403265 -0.025545842 -0.084641495 0.051977542 -212.04649 0 1689200 -212.04649 -212.04649 0.0064945206 0.010026485 0.0042143264 0.0052427506 -212.04649 0 1689300 -212.04649 -212.04649 0.00021980527 -0.0001136499 0.00083939946 -6.6333742e-05 -212.04649 0 1689400 -212.04649 -212.04649 1.931821e-05 7.1967969e-06 3.2759635e-05 1.7998197e-05 -212.04649 0 1689500 -212.04649 -212.04649 -2.9448915e-07 -3.429929e-07 -2.5355976e-07 -2.8691479e-07 -212.04649 0 1689600 -212.04649 -212.04649 -8.9079287e-09 -1.2349411e-08 -1.489549e-08 5.2111491e-10 -212.04649 0 1689605 -212.04649 -212.04649 2.7669043e-10 -2.5709934e-09 -5.6380581e-09 9.0391228e-09 -212.04649 0 Loop time of 25.7281 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.044155526 -212.046485154 -212.046485154 Force two-norm initial, final = 0.59986 4.24671e-11 Force max component initial, final = 0.532221 2.83305e-11 Final line search alpha, max atom move = 1 2.83305e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.985 | 23.985 | 23.985 | 0.0 | 93.22 Neigh | 0.43057 | 0.43057 | 0.43057 | 0.0 | 1.67 Comm | 0.38854 | 0.38854 | 0.38854 | 0.0 | 1.51 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0020847 | 0.0020847 | 0.0020847 | 0.0 | 0.01 Other | | 0.9218 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1689605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689605 -211.97938 -211.97938 28.176767 -75.43108 -3.30086 163.26224 -211.97938 0 1689700 -211.98139 -211.98139 1.8695381 3.6546488 0.9011232 1.0528424 -211.98139 0 1689800 -211.98141 -211.98141 -0.02135745 -0.17943736 0.89826904 -0.78290402 -211.98141 0 1689900 -211.98142 -211.98142 -0.18194425 -0.44040566 -0.39374118 0.28831409 -211.98142 0 1690000 -211.98142 -211.98142 -0.12148482 -0.21302643 -0.1069479 -0.044480125 -211.98142 0 1690100 -211.98142 -211.98142 -0.077295108 -0.22548493 0.018822687 -0.025223083 -211.98142 0 1690200 -211.98142 -211.98142 -0.033157298 -0.060397538 -0.019070838 -0.020003518 -211.98142 0 1690300 -211.98142 -211.98142 -0.00086515322 -0.0010599765 7.4116489e-06 -0.0015428948 -211.98142 0 1690400 -211.98142 -211.98142 1.2213984e-08 2.6374028e-07 5.1180215e-08 -2.7827854e-07 -211.98142 0 1690500 -211.98142 -211.98142 -1.2295053e-08 -1.9363226e-08 -1.2263578e-08 -5.2583547e-09 -211.98142 0 1690600 -211.98142 -211.98142 -2.9168017e-09 -1.5715652e-09 -5.6449484e-09 -1.5338914e-09 -211.98142 0 1690700 -211.98142 -211.98142 5.6716275e-09 5.4756087e-09 2.7765355e-09 8.7627383e-09 -211.98142 0 1690800 -211.98142 -211.98142 6.6000603e-10 1.4743115e-09 8.6386816e-10 -3.5816162e-10 -211.98142 0 1690866 -211.98142 -211.98142 4.804607e-10 4.0227806e-10 1.9576582e-10 8.4333824e-10 -211.98142 0 Loop time of 38.835 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 = -211.979380266 -211.981423607 -211.981423607 Force two-norm initial, final = 0.574245 3.31428e-12 Force max component initial, final = 0.511914 2.64384e-12 Final line search alpha, max atom move = 1 2.64384e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.621 | 35.621 | 35.621 | 0.0 | 91.72 Neigh | 0.75033 | 0.75033 | 0.75033 | 0.0 | 1.93 Comm | 0.64014 | 0.64014 | 0.64014 | 0.0 | 1.65 Output | 0.041175 | 0.041175 | 0.041175 | 0.0 | 0.11 Modify | 0.018969 | 0.018969 | 0.018969 | 0.0 | 0.05 Other | | 1.763 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1690866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690866 -211.92189 -211.92189 25.056207 -69.797658 -1.6548321 146.62111 -211.92189 0 1690900 -211.92339 -211.92339 -4.4818017 12.52215 -6.5055107 -19.462045 -211.92339 0 1691000 -211.9235 -211.9235 0.49038162 -0.5082418 1.2390436 0.74034308 -211.9235 0 1691100 -211.9235 -211.9235 0.12097597 0.63954386 -0.10880632 -0.16780965 -211.9235 0 1691200 -211.92351 -211.92351 0.11367815 0.53193513 0.25945125 -0.45035194 -211.92351 0 1691300 -211.92351 -211.92351 0.08938841 -0.017964062 0.047402479 0.23872681 -211.92351 0 1691400 -211.92351 -211.92351 -0.10426995 -0.11985079 -0.074114342 -0.11884473 -211.92351 0 1691500 -211.92351 -211.92351 0.031161162 0.091469842 0.012830142 -0.010816498 -211.92351 0 1691600 -211.92351 -211.92351 -0.16734668 -0.16876193 -0.17797866 -0.15529946 -211.92351 0 1691700 -211.92351 -211.92351 0.00017159127 0.0010159277 -0.0030083286 0.0025071747 -211.92351 0 1691800 -211.92351 -211.92351 5.5115471e-05 8.5697695e-05 3.5613847e-05 4.4034869e-05 -211.92351 0 1691890 -211.92351 -211.92351 2.8112366e-06 4.9422433e-06 4.0946776e-07 3.0819988e-06 -211.92351 0 Loop time of 31.4491 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.921892835 -211.923506876 -211.923506876 Force two-norm initial, final = 0.518276 1.83766e-08 Force max component initial, final = 0.459834 1.55065e-08 Final line search alpha, max atom move = 1 1.55065e-08 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.153 | 29.153 | 29.153 | 0.0 | 92.70 Neigh | 0.61065 | 0.61065 | 0.61065 | 0.0 | 1.94 Comm | 0.43708 | 0.43708 | 0.43708 | 0.0 | 1.39 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.07 Other | | 1.225 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1691890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691890 -211.87367 -211.87367 21.65236 -58.865672 -1.2360123 125.05877 -211.87367 0 1691900 -211.87455 -211.87455 1.9252982 7.6380003 9.8491446 -11.71125 -211.87455 0 1692000 -211.87481 -211.87481 -0.099375857 -0.59215935 -0.69243968 0.98647146 -211.87481 0 1692100 -211.87481 -211.87481 -0.0014325643 -0.065705495 0.098149925 -0.036742123 -211.87481 0 1692200 -211.87481 -211.87481 -0.0094244004 7.9963282e-05 -0.085488029 0.057134865 -211.87481 0 1692300 -211.87481 -211.87481 0.020059504 0.014813683 0.038879262 0.0064855659 -211.87481 0 1692400 -211.87481 -211.87481 -0.00078352101 -0.00086707751 0.00021338635 -0.0016968719 -211.87481 0 1692500 -211.87481 -211.87481 0.0016642138 0.001857334 0.0023262864 0.0008090209 -211.87481 0 1692563 -211.87481 -211.87481 5.3868903e-06 7.780128e-05 -6.2870537e-05 1.2299276e-06 -211.87481 0 Loop time of 20.9201 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.873665483 -211.874808911 -211.874808911 Force two-norm initial, final = 0.44104 4.23876e-07 Force max component initial, final = 0.392287 2.44136e-07 Final line search alpha, max atom move = 1 2.44136e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.431 | 19.431 | 19.431 | 0.0 | 92.88 Neigh | 0.34682 | 0.34682 | 0.34682 | 0.0 | 1.66 Comm | 0.23591 | 0.23591 | 0.23591 | 0.0 | 1.13 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.9046 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 55 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 : 1692563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692563 -211.83615 -211.83615 18.248161 -43.682665 -0.057388621 98.484535 -211.83615 0 1692600 -211.83681 -211.83681 3.2507784 0.81925605 6.8319014 2.1011778 -211.83681 0 1692700 -211.83685 -211.83685 0.17000413 0.57725458 -0.32730084 0.26005866 -211.83685 0 1692800 -211.83685 -211.83685 0.16043199 0.18114882 0.10834187 0.19180526 -211.83685 0 1692900 -211.83685 -211.83685 0.16663593 0.22759328 0.17042627 0.10188824 -211.83685 0 1693000 -211.83685 -211.83685 0.011850353 0.028214936 0.0093434351 -0.0020073106 -211.83685 0 1693100 -211.83685 -211.83685 -0.00060829236 -0.0014135258 -0.00060020354 0.00018885226 -211.83685 0 1693200 -211.83685 -211.83685 0.00048516168 0.00056239592 0.00056874881 0.00032434031 -211.83685 0 1693300 -211.83685 -211.83685 3.9672792e-06 3.8319094e-05 5.1495694e-05 -7.7912951e-05 -211.83685 0 1693324 -211.83685 -211.83685 9.9118838e-08 -7.4279206e-08 3.6226332e-07 9.3723952e-09 -211.83685 0 Loop time of 23.2381 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.836150325 -211.836854063 -211.836854063 Force two-norm initial, final = 0.343828 2.79956e-08 Force max component initial, final = 0.308982 6.66835e-09 Final line search alpha, max atom move = 0.5 3.33417e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.341 | 21.341 | 21.341 | 0.0 | 91.83 Neigh | 0.27412 | 0.27412 | 0.27412 | 0.0 | 1.18 Comm | 0.32918 | 0.32918 | 0.32918 | 0.0 | 1.42 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.01 Other | | 1.292 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1693324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693324 -211.81033 -211.81033 9.6626618 -34.183612 0.75921019 62.412387 -211.81033 0 1693400 -211.81065 -211.81065 0.062407133 -0.73083385 -0.3280375 1.2460928 -211.81065 0 1693500 -211.81066 -211.81066 0.17333539 0.12786961 0.023918301 0.36821825 -211.81066 0 1693600 -211.81066 -211.81066 -0.095585185 -0.24942541 -0.012719832 -0.024610314 -211.81066 0 1693700 -211.81066 -211.81066 0.0090376959 0.011620774 -0.015095572 0.030587886 -211.81066 0 1693800 -211.81066 -211.81066 -0.033397153 -0.047120539 -0.025970098 -0.027100822 -211.81066 0 1693900 -211.81066 -211.81066 0.00086752789 -0.0038460223 -0.0087241499 0.015172756 -211.81066 0 1694000 -211.81066 -211.81066 -0.0070117688 -0.0030200127 -0.0073861347 -0.010629159 -211.81066 0 1694100 -211.81066 -211.81066 1.068245e-06 5.2534095e-06 -3.1541656e-06 1.1054913e-06 -211.81066 0 1694200 -211.81066 -211.81066 3.0185504e-08 3.4940049e-08 3.363417e-08 2.1982293e-08 -211.81066 0 1694300 -211.81066 -211.81066 -3.3531627e-09 -2.5346125e-09 -6.4774265e-09 -1.0474492e-09 -211.81066 0 1694356 -211.81066 -211.81066 -8.4506094e-10 -5.91287e-10 -8.7095327e-10 -1.0729426e-09 -211.81066 0 Loop time of 31.723 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.810332958 -211.810660809 -211.810660809 Force two-norm initial, final = 0.227468 7.26011e-12 Force max component initial, final = 0.195839 3.36652e-12 Final line search alpha, max atom move = 1 3.36652e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.323 | 29.323 | 29.323 | 0.0 | 92.43 Neigh | 0.59945 | 0.59945 | 0.59945 | 0.0 | 1.89 Comm | 0.50462 | 0.50462 | 0.50462 | 0.0 | 1.59 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.07 Other | | 1.273 | | | 4.01 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: 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 = 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 : 1694356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694356 -211.79676 -211.79676 6.2601915 -17.404212 2.0274162 34.157371 -211.79676 0 1694400 -211.79685 -211.79685 -0.21509535 -0.2359455 -0.33667141 -0.072669131 -211.79685 0 1694500 -211.79685 -211.79685 -0.016845593 -0.14641636 -0.13216137 0.22804094 -211.79685 0 1694600 -211.79685 -211.79685 0.058766187 -0.19465023 -0.088726616 0.45967541 -211.79685 0 1694700 -211.79685 -211.79685 -0.21749472 -0.2402399 -0.23175564 -0.18048863 -211.79685 0 1694800 -211.79685 -211.79685 0.0050875337 -0.0017834564 0.0065973384 0.010448719 -211.79685 0 1694879 -211.79685 -211.79685 -0.0013157111 -0.002558737 -0.002789094 0.0014006977 -211.79685 0 Loop time of 15.9792 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 = -211.796758953 -211.796854865 -211.796854865 Force two-norm initial, final = 0.122771 1.36699e-05 Force max component initial, final = 0.107191 8.75278e-06 Final line search alpha, max atom move = 1 8.75278e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 93.34 Neigh | 0.18747 | 0.18747 | 0.18747 | 0.0 | 1.17 Comm | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.97 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.7197 | | | 4.50 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: 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 = 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 : 1694879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694879 -211.79571 -211.79571 -1.5013965 -4.304241 -1.1315414 0.93159298 -211.79571 0 1694900 -211.79571 -211.79571 0.0083858322 0.017270023 -0.069021208 0.076908682 -211.79571 0 1695000 -211.79571 -211.79571 0.13227731 -0.029060692 0.24103112 0.18486149 -211.79571 0 1695100 -211.79571 -211.79571 -0.005007327 -0.006785811 -0.0058496713 -0.0023864988 -211.79571 0 1695200 -211.79571 -211.79571 0.00018253701 0.00049295247 3.2805177e-05 2.1853385e-05 -211.79571 0 1695300 -211.79571 -211.79571 8.4378216e-07 1.2922709e-05 -1.208211e-06 -9.1831514e-06 -211.79571 0 1695400 -211.79571 -211.79571 8.1802726e-09 7.658373e-09 8.9765947e-09 7.9058503e-09 -211.79571 0 1695500 -211.79571 -211.79571 2.0991956e-09 1.085245e-09 2.6611012e-09 2.5512406e-09 -211.79571 0 1695509 -211.79571 -211.79571 -1.5575123e-09 -2.2186094e-09 -9.1000582e-10 -1.5439216e-09 -211.79571 0 Loop time of 18.928 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.79570907 -211.795714718 -211.795714718 Force two-norm initial, final = 0.0155175 1.00129e-11 Force max component initial, final = 0.013508 6.9627e-12 Final line search alpha, max atom move = 1 6.9627e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.876 | 17.876 | 17.876 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24318 | 0.24318 | 0.24318 | 0.0 | 1.28 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.11 Other | | 0.7873 | | | 4.16 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695509 -211.80717 -211.80717 -5.2887175 11.705565 -0.85809887 -26.713618 -211.80717 0 1695600 -211.80723 -211.80723 -0.021907982 -0.58081141 0.19243356 0.3226539 -211.80723 0 1695700 -211.80723 -211.80723 0.019698725 0.035675907 -0.039046328 0.062466595 -211.80723 0 1695800 -211.80723 -211.80723 0.030324222 0.11300402 -0.073057942 0.051026586 -211.80723 0 1695900 -211.80723 -211.80723 -0.0015996309 -0.033186359 0.012179324 0.016208142 -211.80723 0 1696000 -211.80723 -211.80723 0.034460688 0.023354468 0.025579355 0.05444824 -211.80723 0 1696100 -211.80723 -211.80723 0.004045797 0.0070953869 0.0055838592 -0.00054185512 -211.80723 0 1696200 -211.80723 -211.80723 0.00055326818 0.0045351447 -0.0024595732 -0.00041576698 -211.80723 0 1696300 -211.80723 -211.80723 1.7139943e-05 2.7476948e-06 1.5950091e-05 3.2722043e-05 -211.80723 0 1696313 -211.80723 -211.80723 3.3413538e-06 0.00010224969 2.8009273e-05 -0.0001202349 -211.80723 0 Loop time of 24.5606 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 = -211.807168734 -211.807231671 -211.807231671 Force two-norm initial, final = 0.0936198 5.05057e-07 Force max component initial, final = 0.0838348 3.77337e-07 Final line search alpha, max atom move = 1 3.77337e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.895 | 22.895 | 22.895 | 0.0 | 93.22 Neigh | 0.16735 | 0.16735 | 0.16735 | 0.0 | 0.68 Comm | 0.47004 | 0.47004 | 0.47004 | 0.0 | 1.91 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.01 Other | | 1.026 | | | 4.18 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: 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 = 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 : 1696313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696313 -211.83089 -211.83089 -10.448636 27.577895 -0.61530017 -58.308503 -211.83089 0 1696400 -211.83115 -211.83115 -0.68893539 -1.7008749 -0.42436756 0.058436264 -211.83115 0 1696500 -211.83116 -211.83116 -0.37640904 0.39870973 -1.4097494 -0.11818744 -211.83116 0 1696600 -211.83116 -211.83116 -0.17640979 -0.27870994 -0.23118268 -0.019336753 -211.83116 0 1696700 -211.83116 -211.83116 -0.011121229 -0.0092523059 -0.00026349554 -0.023847886 -211.83116 0 1696739 -211.83116 -211.83116 0.0078090443 0.0043751918 0.0075983286 0.011453612 -211.83116 0 Loop time of 13.4429 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 = -211.830886858 -211.831156587 -211.831156587 Force two-norm initial, final = 0.206049 6.05716e-05 Force max component initial, final = 0.182981 3.59448e-05 Final line search alpha, max atom move = 1 3.59448e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.194 | 12.194 | 12.194 | 0.0 | 90.71 Neigh | 0.56711 | 0.56711 | 0.56711 | 0.0 | 4.22 Comm | 0.17374 | 0.17374 | 0.17374 | 0.0 | 1.29 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.01 Other | | 0.5067 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696739 -211.86629 -211.86629 -14.040523 43.020633 0.64931589 -85.791519 -211.86629 0 1696800 -211.86685 -211.86685 -4.9449954 -7.7308852 -1.3843741 -5.7197269 -211.86685 0 1696900 -211.86688 -211.86688 -0.0035769753 -0.054200409 0.065234823 -0.02176534 -211.86688 0 1697000 -211.86688 -211.86688 0.14317844 0.35025854 0.059565027 0.019711754 -211.86688 0 1697100 -211.86688 -211.86688 -8.6519578e-05 -0.0020259023 0.0031817306 -0.0014153871 -211.86688 0 1697200 -211.86688 -211.86688 6.8192196e-05 -0.00022367824 0.00015281265 0.00027544218 -211.86688 0 1697300 -211.86688 -211.86688 0.00031023134 0.00024273444 0.00026369053 0.00042426904 -211.86688 0 1697400 -211.86688 -211.86688 5.4098007e-08 1.7527891e-07 -1.7337019e-07 1.603853e-07 -211.86688 0 1697447 -211.86688 -211.86688 8.0447999e-09 5.9105594e-08 -4.4795005e-08 9.8238115e-09 -211.86688 0 Loop time of 21.9196 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.86628546 -211.866879383 -211.866879383 Force two-norm initial, final = 0.306537 6.40696e-10 Force max component initial, final = 0.269201 1.85416e-10 Final line search alpha, max atom move = 1 1.85416e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.063 | 20.063 | 20.063 | 0.0 | 91.53 Neigh | 0.67746 | 0.67746 | 0.67746 | 0.0 | 3.09 Comm | 0.25911 | 0.25911 | 0.25911 | 0.0 | 1.18 Output | 0.016619 | 0.016619 | 0.016619 | 0.0 | 0.08 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.01 Other | | 0.9022 | | | 4.12 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: 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 = 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 : 1697447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697447 -211.91252 -211.91252 -19.9299 53.371034 0.77615911 -113.93689 -211.91252 0 1697500 -211.91349 -211.91349 -0.61741359 -4.1947509 0.13204363 2.2104665 -211.91349 0 1697600 -211.91354 -211.91354 0.055503841 0.31125454 -0.15771596 0.012972936 -211.91354 0 1697700 -211.91354 -211.91354 0.087659703 -0.072388753 0.15631197 0.17905589 -211.91354 0 1697800 -211.91354 -211.91354 -0.00062068008 -0.040327443 0.022421437 0.016043966 -211.91354 0 1697900 -211.91354 -211.91354 0.00061500762 -0.00015411717 0.0012419538 0.00075718626 -211.91354 0 1698000 -211.91354 -211.91354 -4.0034411e-06 -7.1000827e-06 -7.2420706e-06 2.3318298e-06 -211.91354 0 1698100 -211.91354 -211.91354 1.3609217e-09 6.7634145e-08 9.6010854e-09 -7.3152465e-08 -211.91354 0 1698200 -211.91354 -211.91354 4.5400857e-08 1.2519915e-07 1.0510515e-07 -9.4101719e-08 -211.91354 0 1698253 -211.91354 -211.91354 -4.4795578e-09 5.0078447e-09 1.0862426e-08 -2.9308944e-08 -211.91354 0 Loop time of 25.1028 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 = -211.912522256 -211.913539193 -211.913539193 Force two-norm initial, final = 0.401628 1.13673e-10 Force max component initial, final = 0.357471 9.19654e-11 Final line search alpha, max atom move = 1 9.19654e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.969 | 22.969 | 22.969 | 0.0 | 91.50 Neigh | 0.72585 | 0.72585 | 0.72585 | 0.0 | 2.89 Comm | 0.34194 | 0.34194 | 0.34194 | 0.0 | 1.36 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.01 Other | | 1.064 | | | 4.24 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: 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 = 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 : 1698253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698253 -211.96818 -211.96818 -22.269944 64.694139 2.3827817 -133.88675 -211.96818 0 1698300 -211.96957 -211.96957 -1.4778271 -1.2157285 -0.10019571 -3.1175572 -211.96957 0 1698400 -211.96964 -211.96964 0.44239928 -0.039009233 0.65641464 0.70979245 -211.96964 0 1698500 -211.96964 -211.96964 -0.29121978 -0.65312583 -0.13122165 -0.089311856 -211.96964 0 1698600 -211.96964 -211.96964 0.04991756 -0.11159549 0.37411717 -0.11276901 -211.96964 0 1698700 -211.96964 -211.96964 0.055587569 0.2882016 -0.11397703 -0.0074618593 -211.96964 0 1698800 -211.96964 -211.96964 -0.051882156 -0.02621258 -0.063552314 -0.065881574 -211.96964 0 1698900 -211.96964 -211.96964 0.003340938 -0.0047147587 0.0033326559 0.011404917 -211.96964 0 1699000 -211.96964 -211.96964 0.0041027703 0.0024833308 0.0033072041 0.006517776 -211.96964 0 1699051 -211.96964 -211.96964 -0.0012733451 -0.0063666735 0.00028487891 0.0022617593 -211.96964 0 Loop time of 24.909 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 = -211.968182449 -211.969641314 -211.969641314 Force two-norm initial, final = 0.474788 2.12604e-05 Force max component initial, final = 0.419993 1.99637e-05 Final line search alpha, max atom move = 1 1.99637e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.475 | 22.475 | 22.475 | 0.0 | 90.23 Neigh | 0.77672 | 0.77672 | 0.77672 | 0.0 | 3.12 Comm | 0.39384 | 0.39384 | 0.39384 | 0.0 | 1.58 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.09 Other | | 1.241 | | | 4.98 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: 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 = 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 : 1699051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699051 -212.03145 -212.03145 -25.30712 71.081528 5.1367541 -152.13964 -212.03145 0 1699100 -212.03324 -212.03324 -0.8307235 -4.7068786 5.3727887 -3.1580806 -212.03324 0 1699200 -212.03333 -212.03333 -0.085528283 -0.010277921 0.083290304 -0.32959723 -212.03333 0 1699300 -212.03333 -212.03333 -0.032676586 -0.0083960074 -0.060201662 -0.029432088 -212.03333 0 1699400 -212.03333 -212.03333 -0.0021901488 -0.0081110358 -0.018230563 0.019771153 -212.03333 0 1699500 -212.03333 -212.03333 1.2829192e-05 0.003600085 -0.0025787536 -0.00098284386 -212.03333 0 1699600 -212.03333 -212.03333 2.1623257e-05 2.5449546e-05 1.8061397e-05 2.1358829e-05 -212.03333 0 1699700 -212.03333 -212.03333 -4.5379198e-07 -6.3270503e-08 -9.232299e-07 -3.7487553e-07 -212.03333 0 1699790 -212.03333 -212.03333 -2.4126205e-09 -4.4670342e-09 -3.1720024e-09 4.0117522e-10 -212.03333 0 Loop time of 23.0785 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.031451574 -212.033331774 -212.033331774 Force two-norm initial, final = 0.536226 2.54764e-11 Force max component initial, final = 0.477162 1.40037e-11 Final line search alpha, max atom move = 1 1.40037e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.869 | 20.869 | 20.869 | 0.0 | 90.43 Neigh | 0.71583 | 0.71583 | 0.71583 | 0.0 | 3.10 Comm | 0.58969 | 0.58969 | 0.58969 | 0.0 | 2.56 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.08 Other | | 0.8859 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1699790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699790 -212.09998 -212.09998 -28.05551 72.527871 6.1899045 -162.88431 -212.09998 0 1699800 -212.10167 -212.10167 54.169502 41.917955 23.812049 96.778502 -212.10167 0 1699900 -212.10215 -212.10215 -2.1904613 -6.4211879 -0.11920601 -0.030989983 -212.10215 0 1700000 -212.10218 -212.10218 0.05942636 0.4266369 0.58369813 -0.83205595 -212.10218 0 1700100 -212.10218 -212.10218 0.10278468 0.012543413 0.22594068 0.069869942 -212.10218 0 1700200 -212.10218 -212.10218 0.016066026 -0.046872939 0.052768789 0.042302228 -212.10218 0 1700300 -212.10218 -212.10218 0.051212665 -0.041923965 0.11544811 0.080113846 -212.10218 0 1700400 -212.10218 -212.10218 0.021747706 0.052223835 0.013918462 -0.00089917873 -212.10218 0 1700466 -212.10218 -212.10218 0.0041777007 0.0016217585 0.0012620961 0.0096492474 -212.10218 0 Loop time of 21.4243 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.099981287 -212.102181705 -212.102181705 Force two-norm initial, final = 0.569565 4.07888e-05 Force max component initial, final = 0.510755 3.02632e-05 Final line search alpha, max atom move = 1 3.02632e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 89.00 Neigh | 1.0386 | 1.0386 | 1.0386 | 0.0 | 4.85 Comm | 0.24102 | 0.24102 | 0.24102 | 0.0 | 1.12 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.08 Other | | 1.06 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1700466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700466 -212.1706 -212.1706 -30.108909 69.21397 8.3274357 -167.86813 -212.1706 0 1700500 -212.17277 -212.17277 -22.799765 -11.524712 -47.287394 -9.5871881 -212.17277 0 1700600 -212.17295 -212.17295 -0.19095172 0.29771858 0.31752365 -1.1880974 -212.17295 0 1700700 -212.17295 -212.17295 0.021405087 0.027533448 0.033366995 0.0033148172 -212.17295 0 1700800 -212.17295 -212.17295 0.0047334516 0.0018460265 0.039087156 -0.026732828 -212.17295 0 1700900 -212.17295 -212.17295 -0.00010274619 -8.1608228e-05 -9.0275424e-05 -0.00013635491 -212.17295 0 1700977 -212.17295 -212.17295 -2.2030061e-07 9.4614263e-07 -1.580297e-06 -2.6747484e-08 -212.17295 0 Loop time of 16.2018 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.17059656 -212.172952042 -212.172952042 Force two-norm initial, final = 0.580311 2.89549e-08 Force max component initial, final = 0.526268 6.69835e-09 Final line search alpha, max atom move = 0.5 3.34917e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.448 | 14.448 | 14.448 | 0.0 | 89.18 Neigh | 0.78756 | 0.78756 | 0.78756 | 0.0 | 4.86 Comm | 0.24251 | 0.24251 | 0.24251 | 0.0 | 1.50 Output | 0.013897 | 0.013897 | 0.013897 | 0.0 | 0.09 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.01 Other | | 0.7085 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1700977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700977 -212.23963 -212.23963 -30.222837 60.236564 11.300435 -162.20551 -212.23963 0 1701000 -212.24154 -212.24154 -4.0859035 -5.4210336 -3.2874601 -3.5492167 -212.24154 0 1701100 -212.24189 -212.24189 0.0013896229 0.45439338 -0.60823581 0.15801131 -212.24189 0 1701200 -212.24189 -212.24189 -0.041240872 0.12732121 0.13624822 -0.38729205 -212.24189 0 1701300 -212.24189 -212.24189 0.076296728 0.064673544 0.18843337 -0.024216733 -212.24189 0 1701400 -212.24189 -212.24189 0.0018159611 0.0070074368 0.0019369356 -0.003496489 -212.24189 0 1701500 -212.24189 -212.24189 5.4719061e-05 5.7076972e-05 4.5829441e-05 6.1250769e-05 -212.24189 0 1701600 -212.24189 -212.24189 1.0784038e-08 1.7689427e-07 -3.1180357e-07 1.6726141e-07 -212.24189 0 1701632 -212.24189 -212.24189 2.2428019e-08 1.4718198e-08 2.5116481e-08 2.7449378e-08 -212.24189 0 Loop time of 20.5818 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.239630519 -212.24188933 -212.24188933 Force two-norm initial, final = 0.553871 1.85789e-10 Force max component initial, final = 0.508402 8.60537e-11 Final line search alpha, max atom move = 1 8.60537e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 91.07 Neigh | 0.56125 | 0.56125 | 0.56125 | 0.0 | 2.73 Comm | 0.27341 | 0.27341 | 0.27341 | 0.0 | 1.33 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.11 Other | | 0.9818 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1701632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701632 -212.30301 -212.30301 -26.809966 47.644416 16.680083 -144.7544 -212.30301 0 1701700 -212.30486 -212.30486 -0.19928831 5.7760796 -7.668888 1.2949435 -212.30486 0 1701800 -212.30492 -212.30492 0.40810265 0.85134638 0.6223913 -0.24942974 -212.30492 0 1701900 -212.30492 -212.30492 0.23830557 0.39696935 -0.29058426 0.60853163 -212.30492 0 1702000 -212.30492 -212.30492 -0.0072982209 0.0088687523 0.043242559 -0.074005974 -212.30492 0 1702100 -212.30492 -212.30492 -0.00021137234 0.003460437 0.0057335878 -0.0098281418 -212.30492 0 1702137 -212.30492 -212.30492 0.00086287193 -0.00040562653 -0.00011924786 0.0031134902 -212.30492 0 Loop time of 16.6723 on 1 procs for 505 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.30301377 -212.304920102 -212.304920102 Force two-norm initial, final = 0.490199 9.89142e-06 Force max component initial, final = 0.453604 9.75857e-06 Final line search alpha, max atom move = 1 9.75857e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.327 | 15.327 | 15.327 | 0.0 | 91.93 Neigh | 0.44826 | 0.44826 | 0.44826 | 0.0 | 2.69 Comm | 0.22593 | 0.22593 | 0.22593 | 0.0 | 1.36 Output | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.12 Modify | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.13 Other | | 0.6287 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1702137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702137 -212.35657 -212.35657 -22.207181 30.858789 22.268273 -119.74861 -212.35657 0 1702200 -212.35784 -212.35784 4.7268713 7.7987547 4.0477914 2.3340677 -212.35784 0 1702300 -212.3579 -212.3579 0.94461767 4.3829433 -0.79220643 -0.75688386 -212.3579 0 1702400 -212.3579 -212.3579 -0.44316298 -0.55020346 1.2672164 -2.0465019 -212.3579 0 1702500 -212.35791 -212.35791 -0.0084251096 -0.014281864 -0.02960622 0.018612756 -212.35791 0 1702600 -212.35791 -212.35791 0.024690853 0.037080745 0.02038468 0.016607134 -212.35791 0 1702700 -212.35791 -212.35791 -0.0069224631 -0.0063028557 -0.0062938825 -0.0081706512 -212.35791 0 1702800 -212.35791 -212.35791 0.0038425103 0.0043522215 0.0034204181 0.0037548914 -212.35791 0 1702900 -212.35791 -212.35791 -2.7313054e-05 0.00071357496 -0.00091184767 0.00011633355 -212.35791 0 1702995 -212.35791 -212.35791 1.6942537e-08 1.5828522e-06 -1.3871277e-06 -1.4489694e-07 -212.35791 0 Loop time of 28.454 on 1 procs for 858 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.356569855 -212.35790629 -212.35790629 Force two-norm initial, final = 0.402106 6.8225e-09 Force max component initial, final = 0.375168 4.95742e-09 Final line search alpha, max atom move = 1 4.95742e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.915 | 25.915 | 25.915 | 0.0 | 91.08 Neigh | 1.0252 | 1.0252 | 1.0252 | 0.0 | 3.60 Comm | 0.48704 | 0.48704 | 0.48704 | 0.0 | 1.71 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.08 Other | | 1.004 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702995 -212.39638 -212.39638 -16.071304 11.59025 29.993388 -89.797549 -212.39638 0 1703000 -212.39684 -212.39684 -6.086035 -2.0962127 2.3780813 -18.539974 -212.39684 0 1703100 -212.39711 -212.39711 0.21305604 1.1268404 -0.23260437 -0.25506788 -212.39711 0 1703200 -212.39712 -212.39712 -0.074193462 -0.38043018 0.05051531 0.10733448 -212.39712 0 1703300 -212.39713 -212.39713 0.03077614 0.56885149 -0.051284213 -0.42523886 -212.39713 0 1703400 -212.39713 -212.39713 0.0017493157 0.041629055 0.03630082 -0.072681928 -212.39713 0 1703500 -212.39713 -212.39713 -0.039256994 -0.05297852 -0.027131159 -0.037661301 -212.39713 0 1703600 -212.39713 -212.39713 -0.004693296 -0.00017076929 -0.0093890524 -0.0045200663 -212.39713 0 1703700 -212.39713 -212.39713 -2.8028727e-07 7.3175573e-07 3.7069391e-07 -1.9433115e-06 -212.39713 0 1703800 -212.39713 -212.39713 5.5669891e-07 -3.2915565e-07 9.4731879e-07 1.0519336e-06 -212.39713 0 1703900 -212.39713 -212.39713 5.491127e-07 1.1007877e-06 7.2326432e-07 -1.7671398e-07 -212.39713 0 1704000 -212.39713 -212.39713 2.5902343e-07 -1.4281158e-07 5.2919001e-07 3.9069185e-07 -212.39713 0 1704100 -212.39713 -212.39713 7.5222897e-09 1.2970364e-08 -3.8163135e-10 9.9781359e-09 -212.39713 0 1704190 -212.39713 -212.39713 -8.4266765e-11 -1.8923102e-10 6.7910593e-10 -7.426752e-10 -212.39713 0 Loop time of 38.9057 on 1 procs for 1195 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396376416 -212.397126986 -212.397126986 Force two-norm initial, final = 0.304955 4.13285e-12 Force max component initial, final = 0.281287 2.32676e-12 Final line search alpha, max atom move = 1 2.32676e-12 Iterations, force evaluations = 1195 2389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.855 | 35.855 | 35.855 | 0.0 | 92.16 Neigh | 0.85131 | 0.85131 | 0.85131 | 0.0 | 2.19 Comm | 0.59287 | 0.59287 | 0.59287 | 0.0 | 1.52 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.018992 | 0.018992 | 0.018992 | 0.0 | 0.05 Other | | 1.587 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 91 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 : 1704190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704190 -212.41982 -212.41982 -9.301925 -13.404883 37.919951 -52.420843 -212.41982 0 1704200 -212.42001 -212.42001 -25.894442 -24.628492 -12.940413 -40.114422 -212.42001 0 1704300 -212.42008 -212.42008 1.703705 0.70351203 1.4571534 2.9504494 -212.42008 0 1704400 -212.42008 -212.42008 0.59558926 1.5399916 -0.1906831 0.43745924 -212.42008 0 1704500 -212.42008 -212.42008 -0.23387803 -0.046533023 -0.59982229 -0.055278772 -212.42008 0 1704600 -212.42009 -212.42009 0.023546213 0.018503817 0.017874982 0.03425984 -212.42009 0 1704700 -212.42009 -212.42009 0.035279072 0.029169005 0.064908751 0.01175946 -212.42009 0 1704800 -212.42009 -212.42009 0.00085469038 0.002066138 -0.0016288774 0.0021268105 -212.42009 0 1704900 -212.42009 -212.42009 0.0042442391 0.0035037743 0.0047286487 0.0045002943 -212.42009 0 1704991 -212.42009 -212.42009 -4.9596568e-06 -7.9664508e-06 -2.5672201e-06 -4.3452996e-06 -212.42009 0 Loop time of 26.3836 on 1 procs for 801 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.419816838 -212.420085714 -212.420085714 Force two-norm initial, final = 0.210111 2.99015e-08 Force max component initial, final = 0.164189 2.49517e-08 Final line search alpha, max atom move = 1 2.49517e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.327 | 24.327 | 24.327 | 0.0 | 92.21 Neigh | 0.68387 | 0.68387 | 0.68387 | 0.0 | 2.59 Comm | 0.32072 | 0.32072 | 0.32072 | 0.0 | 1.22 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 0.01 Other | | 1.05 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1704991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704991 -212.42596 -212.42596 -0.56780364 -34.323352 42.335805 -9.7158634 -212.42596 0 1705000 -212.42599 -212.42599 0.82657998 -0.51355803 1.6974696 1.2958284 -212.42599 0 1705100 -212.426 -212.426 -0.27233718 -0.39435725 -0.52446851 0.10181422 -212.426 0 1705200 -212.426 -212.426 -0.24056604 -0.13250712 -0.20251889 -0.38667211 -212.426 0 1705300 -212.426 -212.426 0.079953376 0.07069972 0.15105587 0.018104536 -212.426 0 1705400 -212.426 -212.426 -0.043548033 0.012106 -0.083300071 -0.059450029 -212.426 0 1705500 -212.426 -212.426 -0.0060087651 -0.0052908408 -0.010650673 -0.0020847817 -212.426 0 1705513 -212.426 -212.426 0.0028484651 0.0037884501 0.003182778 0.0015741673 -212.426 0 Loop time of 16.8644 on 1 procs for 522 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 = -212.425955888 -212.425997005 -212.425997005 Force two-norm initial, final = 0.17376 2.12633e-05 Force max component initial, final = 0.132593 1.1867e-05 Final line search alpha, max atom move = 1 1.1867e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.577 | 15.577 | 15.577 | 0.0 | 92.36 Neigh | 0.26444 | 0.26444 | 0.26444 | 0.0 | 1.57 Comm | 0.18196 | 0.18196 | 0.18196 | 0.0 | 1.08 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.13 Other | | 0.8197 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1705513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705513 -212.41591 -212.41591 3.8956457 -58.845192 47.234718 23.297411 -212.41591 0 1705600 -212.416 -212.416 -0.62154233 -1.1859102 -1.3104403 0.63172352 -212.416 0 1705700 -212.416 -212.416 0.0012405952 0.048287017 0.01201525 -0.056580482 -212.416 0 1705800 -212.416 -212.416 -0.0061320122 0.0038229466 -0.0071406225 -0.015078361 -212.416 0 1705900 -212.416 -212.416 -2.0771067e-05 -9.7078758e-05 0.00011019601 -7.5430447e-05 -212.416 0 1705928 -212.416 -212.416 -5.2536273e-05 6.9462513e-05 -0.00011759993 -0.0001094714 -212.416 0 Loop time of 13.5383 on 1 procs for 415 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 = -212.41590581 -212.416004521 -212.416004521 Force two-norm initial, final = 0.247932 6.69543e-07 Force max component initial, final = 0.184298 3.68241e-07 Final line search alpha, max atom move = 1 3.68241e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.654 | 12.654 | 12.654 | 0.0 | 93.47 Neigh | 0.14531 | 0.14531 | 0.14531 | 0.0 | 1.07 Comm | 0.28978 | 0.28978 | 0.28978 | 0.0 | 2.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.01 Other | | 0.4483 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1705928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705928 -212.39254 -212.39254 9.2229415 -73.76574 47.630959 53.803606 -212.39254 0 1706000 -212.39285 -212.39285 0.43854779 1.0991885 -0.03496755 0.25142238 -212.39285 0 1706100 -212.39286 -212.39286 -0.04769387 -0.13974255 -0.27999479 0.27665573 -212.39286 0 1706200 -212.39286 -212.39286 -0.19473616 -0.54030138 0.15704212 -0.20094921 -212.39286 0 1706300 -212.39286 -212.39286 -0.16019139 -0.7487568 0.33271054 -0.064527915 -212.39286 0 1706400 -212.39286 -212.39286 -0.0072372545 -0.017603441 -0.0047431472 0.00063482441 -212.39286 0 1706480 -212.39286 -212.39286 -0.00043543608 -0.002437917 -0.00030990605 0.0014415149 -212.39286 0 Loop time of 17.97 on 1 procs for 552 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.392539557 -212.39285861 -212.39285861 Force two-norm initial, final = 0.324668 9.51138e-06 Force max component initial, final = 0.231034 7.63848e-06 Final line search alpha, max atom move = 1 7.63848e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.525 | 16.525 | 16.525 | 0.0 | 91.96 Neigh | 0.34235 | 0.34235 | 0.34235 | 0.0 | 1.91 Comm | 0.35672 | 0.35672 | 0.35672 | 0.0 | 1.99 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.017561 | 0.017561 | 0.017561 | 0.0 | 0.10 Other | | 0.7277 | | | 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: 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 = 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 : 1706480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706480 -212.35979 -212.35979 12.970656 -84.868636 49.331471 74.449132 -212.35979 0 1706500 -212.36029 -212.36029 -3.2950643 -4.1971774 -0.41778515 -5.2702304 -212.36029 0 1706600 -212.36037 -212.36037 0.16709597 0.28733918 0.13765917 0.076289557 -212.36037 0 1706700 -212.36038 -212.36038 0.3600221 0.68527799 -0.31457596 0.70936428 -212.36038 0 1706800 -212.36038 -212.36038 -0.042015286 0.0080047011 0.012801443 -0.146852 -212.36038 0 1706900 -212.36038 -212.36038 0.0029657334 0.0021559028 0.0042789208 0.0024623767 -212.36038 0 1707000 -212.36038 -212.36038 -0.0039625882 -0.0032946982 -0.0057683677 -0.0028246986 -212.36038 0 1707100 -212.36038 -212.36038 0.00037568571 0.00023662321 -0.00094783101 0.0018382649 -212.36038 0 1707196 -212.36038 -212.36038 -5.7659146e-08 1.9131492e-06 -2.0701869e-06 -1.5939686e-08 -212.36038 0 Loop time of 23.4741 on 1 procs for 716 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.359790451 -212.360375835 -212.360375835 Force two-norm initial, final = 0.389369 1.4766e-07 Force max component initial, final = 0.265823 3.09065e-08 Final line search alpha, max atom move = 1 3.09065e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.707 | 21.707 | 21.707 | 0.0 | 92.47 Neigh | 0.62263 | 0.62263 | 0.62263 | 0.0 | 2.65 Comm | 0.45927 | 0.45927 | 0.45927 | 0.0 | 1.96 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.09 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.01 Other | | 0.6624 | | | 2.82 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: 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 = 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 : 1707196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707196 -212.39185 -212.39185 -14.259442 1.8818267 29.318687 -73.978841 -212.39185 0 1707200 -212.39213 -212.39213 48.140349 61.318365 57.409602 25.693079 -212.39213 0 1707300 -212.39232 -212.39232 2.5720986 -1.2355689 2.2444343 6.7074303 -212.39232 0 1707400 -212.39234 -212.39234 0.0016706207 1.0707439 -1.9750436 0.90931157 -212.39234 0 1707500 -212.39234 -212.39234 0.39415966 0.79249419 0.041384338 0.34860045 -212.39234 0 1707600 -212.39235 -212.39235 0.57158423 0.43639754 0.89514946 0.38320569 -212.39235 0 1707700 -212.39235 -212.39235 -0.011821756 -0.0078603988 -0.004445894 -0.023158974 -212.39235 0 1707800 -212.39235 -212.39235 -0.017627906 -0.019012177 -0.041757797 0.0078862556 -212.39235 0 1707900 -212.39235 -212.39235 -2.6972944e-06 -0.0028738716 -0.001704106 0.0045698857 -212.39235 0 1708000 -212.39235 -212.39235 8.7039019e-09 -1.4482087e-07 5.7794221e-07 -4.0700963e-07 -212.39235 0 1708034 -212.39235 -212.39235 -5.1140525e-07 -1.2069717e-06 1.9127859e-07 -5.185226e-07 -212.39235 0 Loop time of 27.8018 on 1 procs for 838 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 = -212.391852295 -212.392346006 -212.392346006 Force two-norm initial, final = 0.254244 4.39071e-09 Force max component initial, final = 0.231738 3.7805e-09 Final line search alpha, max atom move = 1 3.7805e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.241 | 24.241 | 24.241 | 0.0 | 87.19 Neigh | 1.8219 | 1.8219 | 1.8219 | 0.0 | 6.55 Comm | 0.57919 | 0.57919 | 0.57919 | 0.0 | 2.08 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.01 Other | | 1.157 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708034 -212.35824 -212.35824 14.176636 -89.356643 54.957204 76.929347 -212.35824 0 1708100 -212.35883 -212.35883 -4.2219606 -3.4218016 -2.465508 -6.7785721 -212.35883 0 1708200 -212.35885 -212.35885 -0.40895396 0.16468058 -0.13229651 -1.259246 -212.35885 0 1708300 -212.35885 -212.35885 -0.10235426 0.13251667 -0.21796563 -0.22161381 -212.35885 0 1708400 -212.35885 -212.35885 -0.025775688 -0.052357362 -0.0035569431 -0.021412759 -212.35885 0 1708500 -212.35885 -212.35885 -0.044895737 -0.20017222 0.037282831 0.028202181 -212.35885 0 1708600 -212.35885 -212.35885 -0.0013533129 -0.0028255333 1.5542521e-07 -0.0012345607 -212.35885 0 1708681 -212.35885 -212.35885 -0.00023557742 -0.00047134391 -0.00014912039 -8.6267959e-05 -212.35885 0 Loop time of 20.4538 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.358240392 -212.358849762 -212.358849762 Force two-norm initial, final = 0.410974 1.98266e-06 Force max component initial, final = 0.279883 1.47704e-06 Final line search alpha, max atom move = 1 1.47704e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 90.50 Neigh | 0.71551 | 0.71551 | 0.71551 | 0.0 | 3.50 Comm | 0.28709 | 0.28709 | 0.28709 | 0.0 | 1.40 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.11 Other | | 0.9186 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1708681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708681 -212.32274 -212.32274 15.791334 -88.61576 50.717292 85.272469 -212.32274 0 1708700 -212.32331 -212.32331 -3.7033967 -4.9239348 -2.2020227 -3.9842326 -212.32331 0 1708800 -212.32342 -212.32342 0.31171021 0.63943785 0.27590277 0.019790026 -212.32342 0 1708900 -212.32342 -212.32342 -0.025025276 0.052742261 -0.19386642 0.066048336 -212.32342 0 1709000 -212.32342 -212.32342 0.12184939 0.15495268 0.11254426 0.09805123 -212.32342 0 1709100 -212.32342 -212.32342 6.5852587e-05 0.00015953797 -2.9128974e-05 6.7148766e-05 -212.32342 0 1709126 -212.32342 -212.32342 0.0002760377 -0.00030438529 -0.00056023328 0.0016927317 -212.32342 0 Loop time of 13.8093 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.322741528 -212.323417836 -212.323417836 Force two-norm initial, final = 0.420611 5.95655e-06 Force max component initial, final = 0.277589 5.30178e-06 Final line search alpha, max atom move = 1 5.30178e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.349 | 12.349 | 12.349 | 0.0 | 89.42 Neigh | 0.42118 | 0.42118 | 0.42118 | 0.0 | 3.05 Comm | 0.31999 | 0.31999 | 0.31999 | 0.0 | 2.32 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.15 Other | | 0.6978 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709126 -212.28893 -212.28893 15.914705 -77.799242 43.28112 82.262237 -212.28893 0 1709200 -212.28953 -212.28953 -0.33057533 0.10797012 -0.69645121 -0.40324491 -212.28953 0 1709300 -212.28954 -212.28954 0.14445117 0.10456356 0.25286547 0.075924466 -212.28954 0 1709400 -212.28954 -212.28954 -0.044870324 -0.10009667 0.028358715 -0.062873014 -212.28954 0 1709500 -212.28954 -212.28954 -0.023173838 -0.039306966 0.0019784918 -0.032193039 -212.28954 0 1709600 -212.28954 -212.28954 -0.035656649 -0.062755332 -0.0090360705 -0.035178544 -212.28954 0 1709604 -212.28954 -212.28954 -0.0014822797 0.0020778031 -0.0033116982 -0.0032129439 -212.28954 0 Loop time of 15.083 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 = -212.288925174 -212.289540068 -212.289540068 Force two-norm initial, final = 0.38367 2.03264e-05 Force max component initial, final = 0.257713 1.03741e-05 Final line search alpha, max atom move = 1 1.03741e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 91.43 Neigh | 0.61272 | 0.61272 | 0.61272 | 0.0 | 4.06 Comm | 0.16525 | 0.16525 | 0.16525 | 0.0 | 1.10 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.01 Other | | 0.5141 | | | 3.41 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: 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 = 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 : 1709604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709604 -212.25967 -212.25967 12.790785 -66.063197 34.443944 69.991606 -212.25967 0 1709700 -212.26011 -212.26011 -0.62046946 -1.9553499 0.2871188 -0.19317728 -212.26011 0 1709800 -212.26012 -212.26012 -0.13052463 0.42473332 -0.86390715 0.047599926 -212.26012 0 1709900 -212.26012 -212.26012 1.0224692 1.2159325 0.6620787 1.1893964 -212.26012 0 1710000 -212.26013 -212.26013 -0.056335707 -0.18562392 -0.2202676 0.2368844 -212.26013 0 1710100 -212.26013 -212.26013 0.049591846 0.05896737 0.090060486 -0.00025231694 -212.26013 0 1710200 -212.26013 -212.26013 0.031023418 0.076918188 0.025339655 -0.0091875908 -212.26013 0 1710300 -212.26013 -212.26013 0.0005931101 -0.0040153988 -0.0021778996 0.0079726287 -212.26013 0 1710400 -212.26013 -212.26013 9.048916e-05 -0.00011232107 -1.4997865e-05 0.00039878641 -212.26013 0 1710500 -212.26013 -212.26013 -4.0632398e-07 5.9429508e-06 -3.676844e-06 -3.4850787e-06 -212.26013 0 1710600 -212.26013 -212.26013 3.5488028e-07 4.3572608e-07 3.4079199e-07 2.8812277e-07 -212.26013 0 1710700 -212.26013 -212.26013 9.5227072e-10 8.1507205e-10 9.2885986e-10 1.1128803e-09 -212.26013 0 1710800 -212.26013 -212.26013 2.3343646e-09 2.5016676e-09 4.5251678e-09 -2.3741497e-11 -212.26013 0 1710900 -212.26013 -212.26013 -2.9756256e-10 1.0942782e-10 -6.1770141e-10 -3.8441409e-10 -212.26013 0 1710906 -212.26013 -212.26013 2.8994068e-10 4.7201207e-10 1.7421662e-10 2.2359335e-10 -212.26013 0 Loop time of 39.7287 on 1 procs for 1302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.259670441 -212.260125369 -212.260125369 Force two-norm initial, final = 0.323792 3.09594e-12 Force max component initial, final = 0.219295 1.4794e-12 Final line search alpha, max atom move = 1 1.4794e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.622 | 36.622 | 36.622 | 0.0 | 92.18 Neigh | 0.40801 | 0.40801 | 0.40801 | 0.0 | 1.03 Comm | 0.52657 | 0.52657 | 0.52657 | 0.0 | 1.33 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.023169 | 0.023169 | 0.023169 | 0.0 | 0.06 Other | | 2.148 | | | 5.41 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: 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710906 -212.23712 -212.23712 8.3068482 -49.491814 23.585979 50.826379 -212.23712 0 1711000 -212.23737 -212.23737 -0.30123006 -0.66066919 -0.2109618 -0.032059186 -212.23737 0 1711100 -212.23737 -212.23737 0.034777823 0.13827133 -0.075583505 0.041645642 -212.23737 0 1711200 -212.23737 -212.23737 0.019720785 -0.0053651968 0.14459526 -0.08006771 -212.23737 0 1711300 -212.23737 -212.23737 0.078397439 0.085743997 0.074657462 0.074790859 -212.23737 0 1711400 -212.23737 -212.23737 -0.00071042361 0.0028856175 -0.0048807901 -0.00013609826 -212.23737 0 1711500 -212.23737 -212.23737 -3.8960353e-06 -8.6676282e-05 8.8974925e-05 -1.3986749e-05 -212.23737 0 1711600 -212.23737 -212.23737 -3.7621365e-07 1.2391758e-06 -2.15865e-06 -2.0916683e-07 -212.23737 0 1711700 -212.23737 -212.23737 -5.3443249e-09 -2.7249336e-09 -3.2331873e-09 -1.0074854e-08 -212.23737 0 1711789 -212.23737 -212.23737 -3.6811453e-10 4.2351167e-10 -4.649918e-11 -1.4813561e-09 -212.23737 0 Loop time of 27.0292 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.237115447 -212.237370896 -212.237370896 Force two-norm initial, final = 0.23711 7.16202e-12 Force max component initial, final = 0.159262 4.64141e-12 Final line search alpha, max atom move = 1 4.64141e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.27 | 25.27 | 25.27 | 0.0 | 93.49 Neigh | 0.35741 | 0.35741 | 0.35741 | 0.0 | 1.32 Comm | 0.36456 | 0.36456 | 0.36456 | 0.0 | 1.35 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.01 Other | | 1.035 | | | 3.83 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: 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 = 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 : 1711789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711789 -212.22269 -212.22269 7.4687663 -28.470306 15.026027 35.850577 -212.22269 0 1711800 -212.22278 -212.22278 0.92707079 0.46105096 1.774165 0.54599643 -212.22278 0 1711900 -212.2228 -212.2228 0.12240386 0.04558051 0.46387556 -0.14224449 -212.2228 0 1712000 -212.2228 -212.2228 0.026212844 0.15668993 0.045266154 -0.12331755 -212.2228 0 1712100 -212.2228 -212.2228 0.023790992 0.13913046 -0.0061197207 -0.061637764 -212.2228 0 1712200 -212.2228 -212.2228 -0.0020463965 0.0027517516 0.031358951 -0.040249892 -212.2228 0 1712300 -212.2228 -212.2228 5.798685e-05 -0.00018363223 9.6155403e-05 0.00026143738 -212.2228 0 1712400 -212.2228 -212.2228 -2.6642536e-06 -2.6187406e-07 -2.9407244e-06 -4.7901622e-06 -212.2228 0 1712500 -212.2228 -212.2228 -3.9643383e-09 9.311204e-09 1.156181e-09 -2.23604e-08 -212.2228 0 1712600 -212.2228 -212.2228 -4.318606e-10 3.9702192e-10 -7.3369736e-10 -9.5890637e-10 -212.2228 0 1712700 -212.2228 -212.2228 -1.0169978e-09 1.1427228e-10 -1.9730411e-09 -1.1922245e-09 -212.2228 0 1712783 -212.2228 -212.2228 1.1964443e-10 2.8923111e-10 -7.9931262e-11 1.4963344e-10 -212.2228 0 Loop time of 30.1197 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.222689307 -212.222801699 -212.222801699 Force two-norm initial, final = 0.152878 1.54291e-12 Force max component initial, final = 0.112343 9.06484e-13 Final line search alpha, max atom move = 1 9.06484e-13 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.289 | 28.289 | 28.289 | 0.0 | 93.92 Neigh | 0.19024 | 0.19024 | 0.19024 | 0.0 | 0.63 Comm | 0.36261 | 0.36261 | 0.36261 | 0.0 | 1.20 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 0.01 Other | | 1.275 | | | 4.23 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: 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 = 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 : 1712783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712783 -212.21736 -212.21736 3.8530389 -7.9888313 5.4961263 14.051822 -212.21736 0 1712800 -212.21738 -212.21738 0.69716445 2.0593439 0.011975328 0.02017417 -212.21738 0 1712900 -212.21738 -212.21738 -0.21428687 -0.30584906 -0.56816501 0.23115347 -212.21738 0 1713000 -212.21738 -212.21738 0.0073635327 0.058020556 -0.031453528 -0.0044764298 -212.21738 0 1713100 -212.21738 -212.21738 0.026578761 0.0011108827 0.062899595 0.015725807 -212.21738 0 1713200 -212.21738 -212.21738 -3.8183695e-05 -0.0022819964 0.0023540723 -0.00018662696 -212.21738 0 1713300 -212.21738 -212.21738 7.1326048e-08 1.1677047e-07 5.1415469e-08 4.5792206e-08 -212.21738 0 1713400 -212.21738 -212.21738 -9.690002e-09 -6.4349829e-09 -1.3328041e-08 -9.3069818e-09 -212.21738 0 1713500 -212.21738 -212.21738 1.9259797e-10 -6.1291677e-10 6.6549821e-10 5.2521246e-10 -212.21738 0 1713594 -212.21738 -212.21738 -6.1036321e-10 3.4149945e-10 -1.7853591e-09 -3.8722999e-10 -212.21738 0 Loop time of 24.4705 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.217360766 -212.217380445 -212.217380445 Force two-norm initial, final = 0.0544339 6.10536e-12 Force max component initial, final = 0.0440355 5.59499e-12 Final line search alpha, max atom move = 1 5.59499e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.035 | 23.035 | 23.035 | 0.0 | 94.13 Neigh | 0.064431 | 0.064431 | 0.064431 | 0.0 | 0.26 Comm | 0.25735 | 0.25735 | 0.25735 | 0.0 | 1.05 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.01 Other | | 1.112 | | | 4.54 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: 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 : 1713594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713594 -212.22141 -212.22141 -2.9727208 5.2484865 -4.4281342 -9.7385146 -212.22141 0 1713600 -212.22141 -212.22141 -0.36494793 0.30400722 -0.30970606 -1.0891449 -212.22141 0 1713700 -212.22142 -212.22142 -0.014342759 -0.28099588 0.21383265 0.024134955 -212.22142 0 1713800 -212.22142 -212.22142 0.052169009 0.38934953 -0.078127908 -0.15471459 -212.22142 0 1713900 -212.22142 -212.22142 -0.036088561 -0.10297705 -0.003079961 -0.002208676 -212.22142 0 1713911 -212.22142 -212.22142 -0.0010742795 0.0023431233 -0.010778203 0.0052122413 -212.22142 0 Loop time of 9.66453 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.221405983 -212.221417454 -212.221417454 Force two-norm initial, final = 0.0381184 4.15825e-05 Force max component initial, final = 0.0305193 3.37774e-05 Final line search alpha, max atom move = 1 3.37774e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1415 | 9.1415 | 9.1415 | 0.0 | 94.59 Neigh | 0.048266 | 0.048266 | 0.048266 | 0.0 | 0.50 Comm | 0.17974 | 0.17974 | 0.17974 | 0.0 | 1.86 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.01 Other | | 0.2942 | | | 3.04 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: 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 = 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 : 1713911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713911 -212.23464 -212.23464 -7.7748962 24.392352 -14.864647 -32.852394 -212.23464 0 1714000 -212.23473 -212.23473 0.66716207 -0.72899463 2.311453 0.41902786 -212.23473 0 1714100 -212.23474 -212.23474 0.11404375 0.22988841 -0.085989244 0.19823208 -212.23474 0 1714200 -212.23474 -212.23474 0.0038379253 0.0012062301 0.048841406 -0.03853386 -212.23474 0 1714300 -212.23474 -212.23474 2.0032142e-05 -0.0041358215 0.0045634435 -0.00036752556 -212.23474 0 1714400 -212.23474 -212.23474 -8.4550769e-06 9.01978e-06 9.1783901e-06 -4.3563401e-05 -212.23474 0 1714500 -212.23474 -212.23474 1.4398911e-06 -1.0885885e-05 6.4853167e-06 8.7202416e-06 -212.23474 0 1714600 -212.23474 -212.23474 -3.3543667e-08 -3.1275496e-08 -3.3785818e-08 -3.5569685e-08 -212.23474 0 1714648 -212.23474 -212.23474 2.7338473e-09 1.315915e-09 5.0503807e-09 1.8352462e-09 -212.23474 0 Loop time of 22.4478 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 = -212.234644255 -212.234737045 -212.234737045 Force two-norm initial, final = 0.138085 3.2584e-11 Force max component initial, final = 0.102953 1.5827e-11 Final line search alpha, max atom move = 1 1.5827e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.986 | 20.986 | 20.986 | 0.0 | 93.49 Neigh | 0.26552 | 0.26552 | 0.26552 | 0.0 | 1.18 Comm | 0.38 | 0.38 | 0.38 | 0.0 | 1.69 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.10 Other | | 0.7942 | | | 3.54 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 = 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 : 1714648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714648 -212.25627 -212.25627 -9.0542459 42.812006 -22.751508 -47.223236 -212.25627 0 1714700 -212.25649 -212.25649 -1.4810126 0.28674378 -2.1709138 -2.5588678 -212.25649 0 1714800 -212.2565 -212.2565 -0.94792767 -0.21320075 -0.54945134 -2.0811309 -212.2565 0 1714900 -212.2565 -212.2565 0.16177546 0.12908369 0.44211908 -0.085876384 -212.2565 0 1715000 -212.2565 -212.2565 0.0090250058 0.00022274275 0.023660804 0.0031914707 -212.2565 0 1715100 -212.2565 -212.2565 -0.0098675862 -0.0086052453 -0.0081021933 -0.01289532 -212.2565 0 1715200 -212.2565 -212.2565 -0.00037995031 -0.0016598735 -0.0030853919 0.0036054145 -212.2565 0 1715300 -212.2565 -212.2565 5.737319e-05 4.9401403e-05 3.1473795e-05 9.1244373e-05 -212.2565 0 1715354 -212.2565 -212.2565 -1.8207765e-08 7.3106436e-09 -1.4990073e-08 -4.6943867e-08 -212.2565 0 Loop time of 21.748 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 = -212.256273058 -212.256500103 -212.256500103 Force two-norm initial, final = 0.214782 2.01005e-08 Force max component initial, final = 0.147981 4.81505e-09 Final line search alpha, max atom move = 0.5 2.40752e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.151 | 20.151 | 20.151 | 0.0 | 92.65 Neigh | 0.45875 | 0.45875 | 0.45875 | 0.0 | 2.11 Comm | 0.30696 | 0.30696 | 0.30696 | 0.0 | 1.41 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.10 Other | | 0.8094 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1715354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715354 -212.28486 -212.28486 -12.398586 60.911022 -31.229545 -66.877234 -212.28486 0 1715400 -212.28526 -212.28526 -0.071120459 0.099636017 0.087106868 -0.40010426 -212.28526 0 1715500 -212.28527 -212.28527 0.094528344 -0.22221939 -0.015899627 0.52170405 -212.28527 0 1715600 -212.28528 -212.28528 -0.22770957 -0.12975824 -0.14856568 -0.40480478 -212.28528 0 1715700 -212.28528 -212.28528 -0.081892137 -0.16989925 -0.11708996 0.041312801 -212.28528 0 1715800 -212.28528 -212.28528 -0.023667421 -0.00070126909 -0.014117418 -0.056183577 -212.28528 0 1715900 -212.28528 -212.28528 0.013648227 0.022557806 0.02784194 -0.0094550653 -212.28528 0 1715975 -212.28528 -212.28528 -0.0013693557 -0.0056002042 -0.0037910287 0.0052831658 -212.28528 0 Loop time of 19.1356 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.284864856 -212.28527683 -212.28527683 Force two-norm initial, final = 0.303147 4.06312e-05 Force max component initial, final = 0.209555 1.75422e-05 Final line search alpha, max atom move = 1 1.75422e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 92.45 Neigh | 0.38642 | 0.38642 | 0.38642 | 0.0 | 2.02 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 0.69 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.01 Other | | 0.9243 | | | 4.83 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: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1715975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715975 -212.3183 -212.3183 -15.116322 73.55007 -39.292575 -79.60646 -212.3183 0 1716000 -212.31881 -212.31881 2.8334133 3.5832789 1.8944049 3.0225562 -212.31881 0 1716100 -212.31887 -212.31887 1.1935101 -1.0571934 0.20393379 4.4337901 -212.31887 0 1716200 -212.31888 -212.31888 -0.0085674253 -0.070871444 -0.13103035 0.17619952 -212.31888 0 1716300 -212.31888 -212.31888 0.030002342 0.11507687 0.054143618 -0.079213463 -212.31888 0 1716400 -212.31888 -212.31888 -0.012914881 -0.074874585 0.14023703 -0.10410709 -212.31888 0 1716500 -212.31888 -212.31888 -0.029084751 -0.030282744 -0.010908701 -0.046062807 -212.31888 0 1716600 -212.31888 -212.31888 -0.0010292024 -0.0015162112 -0.0011661936 -0.00040520237 -212.31888 0 1716700 -212.31888 -212.31888 -0.00076145621 -0.00070558115 -0.00056616455 -0.0010126229 -212.31888 0 1716712 -212.31888 -212.31888 9.1664735e-07 -0.00017543804 7.1664614e-05 0.00010652337 -212.31888 0 Loop time of 23.3745 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.31830229 -212.318878267 -212.318878267 Force two-norm initial, final = 0.364928 1.0952e-06 Force max component initial, final = 0.249418 5.49452e-07 Final line search alpha, max atom move = 1 5.49452e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.906 | 20.906 | 20.906 | 0.0 | 89.44 Neigh | 1.0067 | 1.0067 | 1.0067 | 0.0 | 4.31 Comm | 0.48653 | 0.48653 | 0.48653 | 0.0 | 2.08 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.09 Other | | 0.9525 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1716712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716712 -212.35385 -212.35385 -17.043089 80.052032 -48.569921 -82.611378 -212.35385 0 1716800 -212.35449 -212.35449 1.4110789 7.6794883 0.0027303101 -3.4489818 -212.35449 0 1716900 -212.35452 -212.35452 0.52552892 0.15769484 0.4613097 0.95758222 -212.35452 0 1717000 -212.35452 -212.35452 0.27001655 0.11805119 0.60119971 0.090798764 -212.35452 0 1717100 -212.35452 -212.35452 -0.069593229 -0.21212409 0.011925142 -0.0085807366 -212.35452 0 1717200 -212.35452 -212.35452 -0.0029104818 -0.024188387 -0.008112679 0.023569621 -212.35452 0 1717300 -212.35452 -212.35452 0.0072145569 0.0063846925 -0.0024490961 0.017708074 -212.35452 0 1717392 -212.35452 -212.35452 -0.0012977554 -0.002291426 -0.003118938 0.0015170979 -212.35452 0 Loop time of 21.3395 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 = -212.353849192 -212.354517717 -212.354517717 Force two-norm initial, final = 0.395081 1.77881e-05 Force max component initial, final = 0.258806 9.7719e-06 Final line search alpha, max atom move = 1 9.7719e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.796 | 19.796 | 19.796 | 0.0 | 92.77 Neigh | 0.46636 | 0.46636 | 0.46636 | 0.0 | 2.19 Comm | 0.33257 | 0.33257 | 0.33257 | 0.0 | 1.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.10 Other | | 0.7222 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1717392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717392 -212.38808 -212.38808 -12.450169 86.788725 -50.954522 -73.184711 -212.38808 0 1717400 -212.38849 -212.38849 -3.76811 -6.5539136 -4.4016432 -0.34877329 -212.38849 0 1717500 -212.38867 -212.38867 -2.4262598 -0.44983707 -1.3346713 -5.4942711 -212.38867 0 1717600 -212.38868 -212.38868 -0.092669874 -0.063979588 -0.20626905 -0.0077609825 -212.38868 0 1717700 -212.38868 -212.38868 0.049215715 -0.0098358381 0.2391183 -0.081635318 -212.38868 0 1717800 -212.38868 -212.38868 0.0018255398 -0.030687513 -0.016800977 0.052965109 -212.38868 0 1717900 -212.38868 -212.38868 -5.9869009e-05 0.0071308661 -0.0042983983 -0.0030120748 -212.38868 0 1718000 -212.38868 -212.38868 2.9894011e-05 3.3992835e-05 0.00016194259 -0.00010625339 -212.38868 0 1718100 -212.38868 -212.38868 4.0217329e-06 -2.1850294e-05 1.3879771e-05 2.0035721e-05 -212.38868 0 1718199 -212.38868 -212.38868 8.5474541e-10 1.3126917e-08 1.6814287e-09 -1.224411e-08 -212.38868 0 Loop time of 25.4035 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 = -212.388081404 -212.388676086 -212.388676086 Force two-norm initial, final = 0.393327 7.58624e-11 Force max component initial, final = 0.271858 4.11003e-11 Final line search alpha, max atom move = 1 4.11003e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.988 | 22.988 | 22.988 | 0.0 | 90.49 Neigh | 0.90414 | 0.90414 | 0.90414 | 0.0 | 3.56 Comm | 0.44088 | 0.44088 | 0.44088 | 0.0 | 1.74 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.01 Other | | 1.068 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1718199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718199 -212.41688 -212.41688 -12.384691 83.365538 -54.696005 -65.823606 -212.41688 0 1718200 -212.41697 -212.41697 12.580467 16.321909 -1.4911634 22.910656 -212.41697 0 1718300 -212.41734 -212.41734 -0.27310861 -0.73508566 0.30765718 -0.39189734 -212.41734 0 1718400 -212.41735 -212.41735 -0.29276197 -0.607459 0.15079169 -0.4216186 -212.41735 0 1718500 -212.41735 -212.41735 -0.23332673 -0.82977999 0.35758661 -0.22778681 -212.41735 0 1718600 -212.41735 -212.41735 -0.028372971 -0.060230449 -0.022613409 -0.0022750535 -212.41735 0 1718700 -212.41735 -212.41735 -0.031449698 -0.0094185687 -0.080303166 -0.0046273588 -212.41735 0 1718800 -212.41735 -212.41735 -0.010054003 -0.0105946 0.0015348741 -0.021102282 -212.41735 0 1718900 -212.41735 -212.41735 -0.00096552583 -0.0021493672 -0.00010076548 -0.00064644479 -212.41735 0 1718912 -212.41735 -212.41735 1.6676088e-05 -0.0036622568 0.0036735304 3.875472e-05 -212.41735 0 Loop time of 22.0848 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.416883259 -212.417347935 -212.417347935 Force two-norm initial, final = 0.376868 1.6318e-05 Force max component initial, final = 0.261114 1.15081e-05 Final line search alpha, max atom move = 1 1.15081e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 93.70 Neigh | 0.30137 | 0.30137 | 0.30137 | 0.0 | 1.36 Comm | 0.45272 | 0.45272 | 0.45272 | 0.0 | 2.05 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.6352 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718912 -212.43616 -212.43616 -7.8978931 76.377492 -56.141693 -43.929478 -212.43616 0 1719000 -212.4364 -212.4364 -0.18660584 -1.612569 0.11211952 0.94063195 -212.4364 0 1719100 -212.43641 -212.43641 -0.19096315 0.018916596 -0.33281229 -0.25899375 -212.43641 0 1719200 -212.43641 -212.43641 0.072819081 0.058288482 0.017090904 0.14307786 -212.43641 0 1719300 -212.43641 -212.43641 0.010420549 0.0080931027 0.010086631 0.013081913 -212.43641 0 1719400 -212.43641 -212.43641 0.00015939349 -0.00014248683 -0.00032714279 0.00094781008 -212.43641 0 1719500 -212.43641 -212.43641 0.0001536583 0.00014620763 0.00019530688 0.00011946038 -212.43641 0 1719600 -212.43641 -212.43641 2.1323279e-07 -1.5259564e-06 1.5346887e-06 6.3096599e-07 -212.43641 0 1719700 -212.43641 -212.43641 2.7151567e-09 -3.4378757e-08 -3.4327642e-08 7.6851869e-08 -212.43641 0 1719718 -212.43641 -212.43641 2.4449699e-10 5.3120411e-09 -1.8781378e-08 1.4202828e-08 -212.43641 0 Loop time of 24.7121 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.436159354 -212.436405373 -212.436405373 Force two-norm initial, final = 0.328605 8.79763e-11 Force max component initial, final = 0.239207 5.88341e-11 Final line search alpha, max atom move = 1 5.88341e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.007 | 23.007 | 23.007 | 0.0 | 93.10 Neigh | 0.20619 | 0.20619 | 0.20619 | 0.0 | 0.83 Comm | 0.39792 | 0.39792 | 0.39792 | 0.0 | 1.61 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.01 Other | | 1.099 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1719718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719718 -212.44211 -212.44211 -1.9219582 62.642069 -54.734758 -13.673186 -212.44211 0 1719800 -212.44219 -212.44219 -0.57727829 -1.130546 -0.34346157 -0.25782731 -212.44219 0 1719900 -212.44219 -212.44219 -0.20367647 -0.30279893 -0.13677898 -0.1714515 -212.44219 0 1720000 -212.44219 -212.44219 -0.3236179 -0.23612062 -0.45960518 -0.27512789 -212.44219 0 1720100 -212.44219 -212.44219 0.0040992786 -0.0038095495 -0.00089771993 0.017005105 -212.44219 0 1720200 -212.44219 -212.44219 0.00087320696 -0.0021930123 0.0014939997 0.0033186335 -212.44219 0 1720300 -212.44219 -212.44219 0.003142079 0.0066772332 0.0024354193 0.00031358449 -212.44219 0 1720398 -212.44219 -212.44219 1.8830127e-05 1.7632257e-05 5.4382743e-05 -1.552462e-05 -212.44219 0 Loop time of 20.6946 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 = -212.442111871 -212.442187508 -212.442187508 Force two-norm initial, final = 0.264258 5.80327e-07 Force max component initial, final = 0.196179 1.70354e-07 Final line search alpha, max atom move = 1 1.70354e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 93.94 Neigh | 0.055091 | 0.055091 | 0.055091 | 0.0 | 0.27 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.84 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 1.024 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720398 -212.43194 -212.43194 3.6583736 43.590081 -51.987991 19.373031 -212.43194 0 1720400 -212.43198 -212.43198 2.6437627 3.7449957 1.7380502 2.4482423 -212.43198 0 1720500 -212.43203 -212.43203 0.012212564 -0.26774546 0.24442643 0.059956725 -212.43203 0 1720600 -212.43203 -212.43203 0.061068701 0.1211978 0.037804975 0.02420333 -212.43203 0 1720700 -212.43203 -212.43203 0.028336911 0.042497555 0.069035943 -0.026522765 -212.43203 0 1720800 -212.43203 -212.43203 -0.017673823 -0.11692267 0.028348497 0.035552702 -212.43203 0 1720900 -212.43203 -212.43203 -0.012777575 -0.057405176 -0.013996903 0.033069353 -212.43203 0 1721000 -212.43203 -212.43203 -0.0014261418 -0.00053406332 -0.0017704568 -0.0019739052 -212.43203 0 1721100 -212.43203 -212.43203 -0.0006320276 -2.5094643e-06 -0.0010845629 -0.00080901043 -212.43203 0 1721200 -212.43203 -212.43203 -2.5041194e-06 1.0352542e-05 -1.20952e-05 -5.7697003e-06 -212.43203 0 1721265 -212.43203 -212.43203 -3.8556104e-08 -6.0316129e-08 -4.5263339e-08 -1.0088843e-08 -212.43203 0 Loop time of 26.2831 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.431942721 -212.432028603 -212.432028603 Force two-norm initial, final = 0.221645 2.45721e-10 Force max component initial, final = 0.162811 1.8886e-10 Final line search alpha, max atom move = 1 1.8886e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.701 | 24.701 | 24.701 | 0.0 | 93.98 Neigh | 0.058132 | 0.058132 | 0.058132 | 0.0 | 0.22 Comm | 0.3274 | 0.3274 | 0.3274 | 0.0 | 1.25 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.08 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.01 Other | | 1.174 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1721265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721265 -212.40446 -212.40446 12.172371 19.780287 -46.548176 63.285004 -212.40446 0 1721300 -212.40482 -212.40482 3.3953015 1.7613381 4.3187741 4.1057922 -212.40482 0 1721400 -212.40484 -212.40484 2.0399491 1.6123544 2.1714204 2.3360724 -212.40484 0 1721500 -212.40484 -212.40484 -0.12576106 -0.20934096 -0.17916936 0.01122713 -212.40484 0 1721600 -212.40484 -212.40484 -0.0073858906 0.018084575 -0.12033141 0.080089163 -212.40484 0 1721700 -212.40484 -212.40484 0.005167627 -0.0072447586 0.014477523 0.008270116 -212.40484 0 1721794 -212.40484 -212.40484 0.00087642969 0.00097481813 0.0053019661 -0.0036474952 -212.40484 0 Loop time of 16.4204 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.404461075 -212.40483951 -212.40483951 Force two-norm initial, final = 0.257436 2.06627e-05 Force max component initial, final = 0.198195 1.66088e-05 Final line search alpha, max atom move = 1 1.66088e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.982 | 14.982 | 14.982 | 0.0 | 91.24 Neigh | 0.27248 | 0.27248 | 0.27248 | 0.0 | 1.66 Comm | 0.37841 | 0.37841 | 0.37841 | 0.0 | 2.30 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.01 Other | | 0.7862 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1721794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721794 -212.36056 -212.36056 19.667292 -4.3404837 -40.384008 103.72637 -212.36056 0 1721800 -212.36115 -212.36115 -0.18299127 0.14870639 -2.2312209 1.5335407 -212.36115 0 1721900 -212.3615 -212.3615 -1.0391786 0.88238196 -2.1363175 -1.8636004 -212.3615 0 1722000 -212.3615 -212.3615 -0.074482116 -0.29687393 0.25135638 -0.1779288 -212.3615 0 1722100 -212.3615 -212.3615 0.030324879 0.01762903 0.020209353 0.053136253 -212.3615 0 1722200 -212.3615 -212.3615 -0.0042095357 -0.0047468044 -0.0046060243 -0.0032757783 -212.3615 0 1722300 -212.3615 -212.3615 -0.00017139349 -6.4998456e-05 -0.00028664533 -0.00016253668 -212.3615 0 1722400 -212.3615 -212.3615 5.6488222e-07 1.5813162e-06 7.4149542e-07 -6.2816496e-07 -212.3615 0 1722500 -212.3615 -212.3615 -1.1623991e-06 -1.2037456e-06 -1.158773e-06 -1.1246786e-06 -212.3615 0 1722600 -212.3615 -212.3615 4.3768135e-08 8.2622455e-08 3.6862589e-08 1.1819361e-08 -212.3615 0 1722670 -212.3615 -212.3615 6.124817e-10 8.9750828e-10 2.7295897e-10 6.6697787e-10 -212.3615 0 Loop time of 27.0626 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 = -212.36055726 -212.361502009 -212.361502009 Force two-norm initial, final = 0.355824 3.97409e-12 Force max component initial, final = 0.324872 2.8115e-12 Final line search alpha, max atom move = 1 2.8115e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.773 | 24.773 | 24.773 | 0.0 | 91.54 Neigh | 0.64699 | 0.64699 | 0.64699 | 0.0 | 2.39 Comm | 0.43073 | 0.43073 | 0.43073 | 0.0 | 1.59 Output | 0.020785 | 0.020785 | 0.020785 | 0.0 | 0.08 Modify | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.01 Other | | 1.189 | | | 4.39 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: 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 = 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 : 1722670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722670 -212.3029 -212.3029 23.929505 -28.299923 -32.513286 132.60173 -212.3029 0 1722700 -212.30428 -212.30428 1.7790584 1.1799055 1.4872708 2.6699989 -212.30428 0 1722800 -212.30447 -212.30447 -0.22969316 -3.2695293 0.56176106 2.0186887 -212.30447 0 1722900 -212.30447 -212.30447 -0.12255523 -0.90796804 -0.30647789 0.84678026 -212.30447 0 1723000 -212.30447 -212.30447 0.034611906 0.057438858 0.075836804 -0.029439945 -212.30447 0 1723100 -212.30447 -212.30447 -0.002599795 -0.001229948 -0.0042518985 -0.0023175384 -212.30447 0 1723200 -212.30447 -212.30447 0.0022129461 -0.0004872223 0.0036809219 0.0034451387 -212.30447 0 1723300 -212.30447 -212.30447 8.014983e-05 9.9125061e-05 7.9389516e-05 6.1934914e-05 -212.30447 0 1723400 -212.30447 -212.30447 -2.1513551e-07 -1.5549309e-07 -9.3670281e-11 -4.8981978e-07 -212.30447 0 1723500 -212.30447 -212.30447 -6.9253352e-09 -7.9092633e-10 -1.4339104e-08 -5.6459747e-09 -212.30447 0 1723510 -212.30447 -212.30447 -1.3937416e-08 1.7561886e-08 -2.0994356e-08 -3.8379778e-08 -212.30447 0 Loop time of 26.0897 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.302895816 -212.30446854 -212.30446854 Force two-norm initial, final = 0.446419 1.48503e-10 Force max component initial, final = 0.415366 1.20198e-10 Final line search alpha, max atom move = 1 1.20198e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.82 | 23.82 | 23.82 | 0.0 | 91.30 Neigh | 0.52324 | 0.52324 | 0.52324 | 0.0 | 2.01 Comm | 0.47718 | 0.47718 | 0.47718 | 0.0 | 1.83 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.01 Other | | 1.267 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1723510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723510 -212.23537 -212.23537 31.651399 -45.500039 -25.198745 165.65298 -212.23537 0 1723600 -212.23752 -212.23752 -0.011852053 -3.7461258 1.1174561 2.5931135 -212.23752 0 1723700 -212.23761 -212.23761 -0.2853321 -0.24532968 -0.44734008 -0.16332654 -212.23761 0 1723800 -212.23761 -212.23761 0.044256307 0.19995794 0.090300764 -0.15748978 -212.23761 0 1723900 -212.23761 -212.23761 -0.23988769 -0.33748306 0.0023194358 -0.38449944 -212.23761 0 1724000 -212.23761 -212.23761 -0.00037795815 -0.0015963418 0.00065508418 -0.00019261683 -212.23761 0 1724036 -212.23761 -212.23761 -0.00022129016 -0.00095762217 0.00092745696 -0.00063370526 -212.23761 0 Loop time of 16.8194 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.235366839 -212.237609508 -212.237609508 Force two-norm initial, final = 0.554905 8.34319e-06 Force max component initial, final = 0.518983 3.00149e-06 Final line search alpha, max atom move = 1 3.00149e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.837 | 14.837 | 14.837 | 0.0 | 88.21 Neigh | 1.0038 | 1.0038 | 1.0038 | 0.0 | 5.97 Comm | 0.26157 | 0.26157 | 0.26157 | 0.0 | 1.56 Output | 0.020544 | 0.020544 | 0.020544 | 0.0 | 0.12 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.01 Other | | 0.6959 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 103 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 : 1724036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724036 -212.16243 -212.16243 32.936463 -59.740468 -19.483636 178.03349 -212.16243 0 1724100 -212.16496 -212.16496 5.5488932 1.9188858 7.7211295 7.0066643 -212.16496 0 1724200 -212.16504 -212.16504 0.26711797 -0.45114762 0.8207368 0.43176472 -212.16504 0 1724300 -212.16504 -212.16504 -0.10112212 -0.40446102 -0.11604947 0.21714413 -212.16504 0 1724400 -212.16504 -212.16504 0.13359669 0.17502449 0.17789901 0.047866576 -212.16504 0 1724500 -212.16504 -212.16504 -0.012101024 -0.087359406 0.10165054 -0.050594205 -212.16504 0 1724600 -212.16504 -212.16504 -0.012808904 -0.033958359 -0.022636958 0.018168605 -212.16504 0 1724700 -212.16504 -212.16504 -0.0071789542 -0.02253081 0.017849292 -0.016855345 -212.16504 0 1724800 -212.16504 -212.16504 -0.00031775594 -0.00013523337 -0.00047569688 -0.00034233757 -212.16504 0 1724826 -212.16504 -212.16504 -0.0015296576 0.0024475515 -0.00066081897 -0.0063757054 -212.16504 0 Loop time of 24.4046 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.162434436 -212.165038103 -212.165038103 Force two-norm initial, final = 0.603615 2.17298e-05 Force max component initial, final = 0.557892 1.99746e-05 Final line search alpha, max atom move = 1 1.99746e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.481 | 22.481 | 22.481 | 0.0 | 92.12 Neigh | 0.61338 | 0.61338 | 0.61338 | 0.0 | 2.51 Comm | 0.25261 | 0.25261 | 0.25261 | 0.0 | 1.04 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.01 Other | | 1.056 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1724826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724826 -212.08817 -212.08817 32.405272 -71.789974 -13.452492 182.45828 -212.08817 0 1724900 -212.09074 -212.09074 -1.5143069 0.8825389 0.37823554 -5.8036951 -212.09074 0 1725000 -212.09085 -212.09085 0.7751583 -0.96930063 0.47872891 2.8160466 -212.09085 0 1725100 -212.09085 -212.09085 0.11884843 0.34618185 0.064425341 -0.054061908 -212.09085 0 1725200 -212.09085 -212.09085 0.00031786561 0.011923647 -0.0057641344 -0.0052059154 -212.09085 0 1725300 -212.09085 -212.09085 -0.010861599 -0.0054191666 0.0021422846 -0.029307914 -212.09085 0 1725400 -212.09085 -212.09085 -0.0030250549 0.0015142732 -0.00073539608 -0.0098540417 -212.09085 0 1725500 -212.09085 -212.09085 0.01118466 0.0043016937 0.022543289 0.0067089986 -212.09085 0 1725600 -212.09085 -212.09085 1.3229617e-05 0.00023153576 -0.00022363203 3.1785121e-05 -212.09085 0 1725700 -212.09085 -212.09085 3.7583938e-08 5.108116e-08 9.0006471e-09 5.2670007e-08 -212.09085 0 1725800 -212.09085 -212.09085 1.774922e-08 8.8162147e-09 2.643045e-08 1.8000994e-08 -212.09085 0 1725900 -212.09085 -212.09085 -3.6325337e-09 -5.0271633e-09 -2.3793921e-09 -3.4910457e-09 -212.09085 0 1725980 -212.09085 -212.09085 -1.6934476e-09 -1.7229639e-09 -1.037896e-09 -2.3194829e-09 -212.09085 0 Loop time of 36.4736 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.088174073 -212.090853583 -212.090853583 Force two-norm initial, final = 0.628123 1.12626e-11 Force max component initial, final = 0.571893 7.2685e-12 Final line search alpha, max atom move = 1 7.2685e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.947 | 32.947 | 32.947 | 0.0 | 90.33 Neigh | 1.4403 | 1.4403 | 1.4403 | 0.0 | 3.95 Comm | 0.6938 | 0.6938 | 0.6938 | 0.0 | 1.90 Output | 0.016773 | 0.016773 | 0.016773 | 0.0 | 0.05 Modify | 0.0025594 | 0.0025594 | 0.0025594 | 0.0 | 0.01 Other | | 1.373 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 168 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 : 1725980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725980 -212.01625 -212.01625 29.402423 -78.9357 -9.9151487 177.05812 -212.01625 0 1726000 -212.01831 -212.01831 -7.1898959 -7.5738733 -16.095018 2.0992041 -212.01831 0 1726100 -212.01871 -212.01871 2.2033596 1.8642829 2.7782632 1.9675328 -212.01871 0 1726200 -212.01874 -212.01874 -0.12758999 -0.3156734 0.3882395 -0.45533606 -212.01874 0 1726300 -212.01875 -212.01875 -0.076203353 -0.22405831 0.0026896427 -0.0072413934 -212.01875 0 1726400 -212.01875 -212.01875 0.1971948 0.3266133 0.21100025 0.053970853 -212.01875 0 1726500 -212.01875 -212.01875 0.054041568 0.081423913 0.11159372 -0.030892929 -212.01875 0 1726600 -212.01875 -212.01875 0.0023753374 0.0085071372 4.865038e-05 -0.0014297754 -212.01875 0 1726700 -212.01875 -212.01875 -0.0016372257 -0.0015003858 -0.0014246282 -0.0019866631 -212.01875 0 1726800 -212.01875 -212.01875 -1.5161839e-06 7.6359e-05 6.2366823e-05 -0.00014327437 -212.01875 0 1726900 -212.01875 -212.01875 1.2107874e-08 3.8408005e-07 -2.2643666e-07 -1.2131977e-07 -212.01875 0 1726954 -212.01875 -212.01875 1.2798729e-09 -3.3594773e-09 1.5666927e-08 -8.4678306e-09 -212.01875 0 Loop time of 31.2247 on 1 procs for 974 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 = -212.016250205 -212.018746257 -212.018746257 Force two-norm initial, final = 0.620147 7.46756e-11 Force max component initial, final = 0.555099 4.91254e-11 Final line search alpha, max atom move = 1 4.91254e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.393 | 28.393 | 28.393 | 0.0 | 90.93 Neigh | 0.83204 | 0.83204 | 0.83204 | 0.0 | 2.66 Comm | 0.66177 | 0.66177 | 0.66177 | 0.0 | 2.12 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.01 Other | | 1.335 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1726954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726954 -211.94978 -211.94978 28.335442 -75.539833 -6.9304083 167.47657 -211.94978 0 1727000 -211.95182 -211.95182 7.4599672 -15.271063 13.11791 24.533056 -211.95182 0 1727100 -211.95191 -211.95191 -0.56725729 0.18950552 0.42498253 -2.3162599 -211.95191 0 1727200 -211.95192 -211.95192 -0.0099231975 -0.15382108 0.014105097 0.10994639 -211.95192 0 1727300 -211.95192 -211.95192 0.0077126471 -0.03599218 -0.012778269 0.071908391 -211.95192 0 1727400 -211.95192 -211.95192 -0.0017430518 -0.034389265 0.045278796 -0.016118686 -211.95192 0 1727500 -211.95192 -211.95192 -0.0036304349 -0.0035081499 -0.003908436 -0.0034747187 -211.95192 0 1727600 -211.95192 -211.95192 0.0049967434 0.0021989242 0.0020419061 0.0107494 -211.95192 0 1727700 -211.95192 -211.95192 -0.0001228601 -0.0039891813 0.0042039563 -0.00058335531 -211.95192 0 1727741 -211.95192 -211.95192 2.6579632e-05 0.00044295315 -0.0004342322 7.1017943e-05 -211.95192 0 Loop time of 25.947 on 1 procs for 787 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.949779237 -211.95191995 -211.95191995 Force two-norm initial, final = 0.587123 2.49017e-06 Force max component initial, final = 0.525181 1.3897e-06 Final line search alpha, max atom move = 1 1.3897e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.917 | 23.917 | 23.917 | 0.0 | 92.17 Neigh | 0.80852 | 0.80852 | 0.80852 | 0.0 | 3.12 Comm | 0.34752 | 0.34752 | 0.34752 | 0.0 | 1.34 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.01 Other | | 0.8723 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1727741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727741 -211.89115 -211.89115 24.930327 -69.697131 -4.714968 149.20308 -211.89115 0 1727800 -211.89275 -211.89275 -2.6582368 -1.7377222 -4.4755676 -1.7614207 -211.89275 0 1727900 -211.89282 -211.89282 0.004416289 0.15385977 0.017443282 -0.15805419 -211.89282 0 1728000 -211.89282 -211.89282 0.41010238 0.28456346 0.70278272 0.24296097 -211.89282 0 1728100 -211.89282 -211.89282 0.0081897587 0.023717298 -0.019717854 0.020569832 -211.89282 0 1728200 -211.89282 -211.89282 -0.034152935 -0.037365088 0.037397936 -0.10249165 -211.89282 0 1728300 -211.89282 -211.89282 -0.026286511 -0.036305321 -0.025899233 -0.01665498 -211.89282 0 1728373 -211.89282 -211.89282 0.0045917989 0.0059787483 0.0032076271 0.0045890212 -211.89282 0 Loop time of 21.0658 on 1 procs for 632 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.891145208 -211.892820756 -211.892820756 Force two-norm initial, final = 0.52596 2.72012e-05 Force max component initial, final = 0.467981 1.87606e-05 Final line search alpha, max atom move = 1 1.87606e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 90.88 Neigh | 0.7455 | 0.7455 | 0.7455 | 0.0 | 3.54 Comm | 0.33829 | 0.33829 | 0.33829 | 0.0 | 1.61 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.8348 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1728373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728373 -211.84221 -211.84221 22.872437 -57.420111 -2.1521935 128.18961 -211.84221 0 1728400 -211.84328 -211.84328 -2.3555742 -2.4852771 -8.8018537 4.2204081 -211.84328 0 1728500 -211.84338 -211.84338 -0.4836064 3.9847593 1.1023231 -6.5379016 -211.84338 0 1728600 -211.84339 -211.84339 0.2140721 0.020527721 0.19295903 0.42872955 -211.84339 0 1728700 -211.84339 -211.84339 0.045147504 0.22643371 -0.081977715 -0.0090134842 -211.84339 0 1728800 -211.84339 -211.84339 0.0049780718 0.020931599 0.0010695909 -0.007066974 -211.84339 0 1728900 -211.84339 -211.84339 0.0054811322 0.0075800537 0.0092673297 -0.0004039868 -211.84339 0 1729000 -211.84339 -211.84339 0.00041095502 0.00074940214 -0.0001063979 0.00058986082 -211.84339 0 1729100 -211.84339 -211.84339 0.00041704125 0.00032957193 0.00025733658 0.00066421524 -211.84339 0 1729200 -211.84339 -211.84339 2.0177561e-08 -6.6957212e-09 -2.9922481e-08 9.7150886e-08 -211.84339 0 1729283 -211.84339 -211.84339 -8.4001794e-10 -1.644544e-09 -1.0941252e-09 2.1861539e-10 -211.84339 0 Loop time of 29.8231 on 1 procs for 910 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.842208832 -211.843389896 -211.843389896 Force two-norm initial, final = 0.448303 2.43437e-11 Force max component initial, final = 0.402153 5.41094e-12 Final line search alpha, max atom move = 1 5.41094e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.16 | 27.16 | 27.16 | 0.0 | 91.07 Neigh | 0.83029 | 0.83029 | 0.83029 | 0.0 | 2.78 Comm | 0.38331 | 0.38331 | 0.38331 | 0.0 | 1.29 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0021052 | 0.0021052 | 0.0021052 | 0.0 | 0.01 Other | | 1.447 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1729283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729283 -211.80432 -211.80432 19.293778 -41.988267 -0.31857107 100.18817 -211.80432 0 1729300 -211.80492 -211.80492 -19.028501 -25.108667 -7.7064148 -24.27042 -211.80492 0 1729400 -211.80503 -211.80503 -0.33160829 -0.99182772 0.4143251 -0.41732225 -211.80503 0 1729500 -211.80503 -211.80503 -0.28396147 -0.46425663 0.10511997 -0.49274776 -211.80503 0 1729600 -211.80504 -211.80504 -0.049182089 0.12177806 -0.1769648 -0.092359523 -211.80504 0 1729700 -211.80504 -211.80504 -0.15281682 0.12504258 -0.28857512 -0.2949179 -211.80504 0 1729800 -211.80504 -211.80504 -0.049365737 0.031453385 -0.070977091 -0.10857351 -211.80504 0 1729900 -211.80504 -211.80504 0.037655601 -0.033559697 0.066394792 0.080131707 -211.80504 0 1730000 -211.80504 -211.80504 -0.004417369 0.013187597 -0.011863303 -0.014576401 -211.80504 0 1730100 -211.80504 -211.80504 0.0032847243 -0.0084160669 0.0085080846 0.0097621552 -211.80504 0 1730200 -211.80504 -211.80504 -1.6817664e-05 1.8482272e-05 -2.0849706e-06 -6.6850294e-05 -211.80504 0 1730300 -211.80504 -211.80504 4.1937716e-06 9.3810446e-06 -1.8627793e-05 2.1828063e-05 -211.80504 0 1730352 -211.80504 -211.80504 7.1258809e-08 2.4731345e-06 2.4674383e-06 -4.7267964e-06 -211.80504 0 Loop time of 34.5906 on 1 procs for 1069 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.804317396 -211.805039273 -211.805039273 Force two-norm initial, final = 0.346779 1.89178e-08 Force max component initial, final = 0.314364 1.48304e-08 Final line search alpha, max atom move = 1 1.48304e-08 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.095 | 32.095 | 32.095 | 0.0 | 92.78 Neigh | 0.54546 | 0.54546 | 0.54546 | 0.0 | 1.58 Comm | 0.58227 | 0.58227 | 0.58227 | 0.0 | 1.68 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0024581 | 0.0024581 | 0.0024581 | 0.0 | 0.01 Other | | 1.365 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1730352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730352 -211.77841 -211.77841 10.534556 -32.109053 -0.01639809 63.729119 -211.77841 0 1730400 -211.77873 -211.77873 -1.2758048 2.1470331 -3.9001917 -2.0742557 -211.77873 0 1730500 -211.77874 -211.77874 0.15518928 0.33428321 0.0055187836 0.12576585 -211.77874 0 1730600 -211.77874 -211.77874 -0.043332187 -0.010853978 -0.14143136 0.022288775 -211.77874 0 1730700 -211.77874 -211.77874 0.0012067461 -0.0080379226 -0.043085912 0.054744073 -211.77874 0 1730800 -211.77874 -211.77874 -0.00014785179 -0.0016053031 0.0011042098 5.7538009e-05 -211.77874 0 1730900 -211.77874 -211.77874 -6.3363388e-06 5.9394347e-06 -9.8269338e-06 -1.5121517e-05 -211.77874 0 1731000 -211.77874 -211.77874 -9.9324471e-08 2.2375224e-07 -3.3862768e-07 -1.8309797e-07 -211.77874 0 1731100 -211.77874 -211.77874 -3.9027052e-10 -1.8872871e-10 -3.7206776e-10 -6.1001509e-10 -211.77874 0 1731148 -211.77874 -211.77874 1.274801e-10 -3.302201e-10 -7.1648544e-10 1.4291458e-09 -211.77874 0 Loop time of 25.7712 on 1 procs for 796 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.778414887 -211.778741433 -211.778741433 Force two-norm initial, final = 0.228156 5.7695e-12 Force max component initial, final = 0.199997 4.48475e-12 Final line search alpha, max atom move = 1 4.48475e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.973 | 23.973 | 23.973 | 0.0 | 93.02 Neigh | 0.36559 | 0.36559 | 0.36559 | 0.0 | 1.42 Comm | 0.29519 | 0.29519 | 0.29519 | 0.0 | 1.15 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.01 Other | | 1.135 | | | 4.40 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: 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 = 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 : 1731148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731148 -211.76494 -211.76494 4.6889874 -18.034162 -0.73160055 32.832725 -211.76494 0 1731200 -211.76503 -211.76503 0.437967 0.58450914 0.47728026 0.2521116 -211.76503 0 1731300 -211.76503 -211.76503 -0.073978893 -0.12937436 -0.042547157 -0.050015163 -211.76503 0 1731400 -211.76503 -211.76503 0.058740685 0.0078438834 0.064691114 0.10368706 -211.76503 0 1731500 -211.76503 -211.76503 -0.0085212667 -0.0049059121 0.0005023967 -0.021160285 -211.76503 0 1731600 -211.76503 -211.76503 -0.0064478719 -0.01016356 -0.0035216925 -0.0056583627 -211.76503 0 1731700 -211.76503 -211.76503 -0.0079098866 -0.012437506 -0.00032703245 -0.010965121 -211.76503 0 1731800 -211.76503 -211.76503 -0.0020035313 -3.9203428e-05 -0.00075168996 -0.0052197004 -211.76503 0 1731900 -211.76503 -211.76503 -6.4271472e-07 -0.00011725286 5.6217116e-05 5.9107602e-05 -211.76503 0 1732000 -211.76503 -211.76503 4.958683e-06 6.7056157e-06 1.1309771e-05 -3.1393375e-06 -211.76503 0 1732100 -211.76503 -211.76503 1.5610082e-06 -3.5349324e-07 1.0599035e-06 3.9766144e-06 -211.76503 0 1732200 -211.76503 -211.76503 3.5016288e-06 9.9947248e-06 -1.5054279e-06 2.0155894e-06 -211.76503 0 1732300 -211.76503 -211.76503 -5.9295355e-08 -5.6250413e-08 -6.6775587e-08 -5.4860064e-08 -211.76503 0 1732317 -211.76503 -211.76503 -2.3171006e-09 -2.5205825e-09 -2.2290675e-09 -2.201652e-09 -211.76503 0 Loop time of 37.2305 on 1 procs for 1169 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.764941676 -211.765034081 -211.765034081 Force two-norm initial, final = 0.119904 2.05264e-11 Force max component initial, final = 0.103046 7.91165e-12 Final line search alpha, max atom move = 1 7.91165e-12 Iterations, force evaluations = 1169 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.948 | 34.948 | 34.948 | 0.0 | 93.87 Neigh | 0.2509 | 0.2509 | 0.2509 | 0.0 | 0.67 Comm | 0.45183 | 0.45183 | 0.45183 | 0.0 | 1.21 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0030401 | 0.0030401 | 0.0030401 | 0.0 | 0.01 Other | | 1.576 | | | 4.23 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: 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 = 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 : 1732317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732317 -211.76416 -211.76416 -2.3775826 -5.3596631 -1.403636 -0.36944872 -211.76416 0 1732400 -211.76417 -211.76417 0.076637326 -0.021067758 0.11618936 0.13479038 -211.76417 0 1732500 -211.76417 -211.76417 -0.087168705 -0.0018871517 -0.21335606 -0.046262906 -211.76417 0 1732600 -211.76417 -211.76417 0.029695778 -0.12905958 0.037455274 0.18069164 -211.76417 0 1732700 -211.76417 -211.76417 -0.00052734439 0.049799338 -0.0036092021 -0.047772169 -211.76417 0 1732800 -211.76417 -211.76417 -0.00086570417 -0.00073316389 -0.00069275974 -0.0011711889 -211.76417 0 1732900 -211.76417 -211.76417 0.00029659875 0.00027492594 0.00053918297 7.568733e-05 -211.76417 0 1733000 -211.76417 -211.76417 -7.2397472e-05 -0.00036966748 1.9754336e-05 0.00013272072 -211.76417 0 1733100 -211.76417 -211.76417 -1.2831041e-07 2.642501e-07 -4.2594058e-07 -2.2324076e-07 -211.76417 0 1733200 -211.76417 -211.76417 -1.0601558e-07 -8.9781851e-08 -1.3833667e-07 -8.9928216e-08 -211.76417 0 1733300 -211.76417 -211.76417 -8.1243579e-09 -1.3872798e-08 -5.0420932e-09 -5.4581829e-09 -211.76417 0 1733398 -211.76417 -211.76417 -6.1284855e-10 7.8739869e-11 -6.7433371e-10 -1.2429518e-09 -211.76417 0 Loop time of 34.4637 on 1 procs for 1081 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.764161409 -211.76416655 -211.76416655 Force two-norm initial, final = 0.018391 7.80246e-12 Force max component initial, final = 0.0168221 3.90114e-12 Final line search alpha, max atom move = 1 3.90114e-12 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.233 | 32.233 | 32.233 | 0.0 | 93.53 Neigh | 0.039591 | 0.039591 | 0.039591 | 0.0 | 0.11 Comm | 0.45842 | 0.45842 | 0.45842 | 0.0 | 1.33 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.0027487 | 0.0027487 | 0.0027487 | 0.0 | 0.01 Other | | 1.73 | | | 5.02 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: 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 = 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 : 1733398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733398 -211.77613 -211.77613 -3.213245 14.118728 1.1431902 -24.901653 -211.77613 0 1733400 -211.77613 -211.77613 -6.1356437 -9.7242869 -4.304053 -4.3785913 -211.77613 0 1733500 -211.77619 -211.77619 -0.45085979 -0.64735315 -0.56365474 -0.14157147 -211.77619 0 1733600 -211.77619 -211.77619 -0.20273159 0.038776811 -0.33011352 -0.31685806 -211.77619 0 1733700 -211.77619 -211.77619 0.02686716 0.096329757 0.0090397246 -0.024768002 -211.77619 0 1733800 -211.77619 -211.77619 0.0026768089 0.010512622 -0.0093864358 0.0069042405 -211.77619 0 1733900 -211.77619 -211.77619 6.4085416e-06 -1.187098e-06 4.026215e-06 1.6386508e-05 -211.77619 0 1734000 -211.77619 -211.77619 1.1888434e-06 1.6941872e-06 1.9625644e-06 -9.0221584e-08 -211.77619 0 1734080 -211.77619 -211.77619 -1.0297008e-09 2.0143113e-10 3.8447955e-10 -3.6750132e-09 -211.77619 0 Loop time of 21.9401 on 1 procs for 682 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.776126025 -211.776192024 -211.776192024 Force two-norm initial, final = 0.0921302 1.91761e-11 Force max component initial, final = 0.0781566 1.15347e-11 Final line search alpha, max atom move = 1 1.15347e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.564 | 20.564 | 20.564 | 0.0 | 93.73 Neigh | 0.22087 | 0.22087 | 0.22087 | 0.0 | 1.01 Comm | 0.27999 | 0.27999 | 0.27999 | 0.0 | 1.28 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.10 Other | | 0.8528 | | | 3.89 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: 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 : 1734080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734080 -211.80047 -211.80047 -11.516189 27.141676 0.37262313 -62.062867 -211.80047 0 1734100 -211.80072 -211.80072 5.4433368 3.4224982 7.7940568 5.1134554 -211.80072 0 1734200 -211.80076 -211.80076 -0.30037508 -0.32270521 -0.14034778 -0.43807225 -211.80076 0 1734300 -211.80076 -211.80076 -0.074586427 -0.17211304 -0.19647332 0.14482708 -211.80076 0 1734400 -211.80076 -211.80076 0.11474414 0.16442779 0.11809125 0.061713369 -211.80076 0 1734500 -211.80076 -211.80076 -0.019155611 -0.0032155509 0.02026153 -0.074512811 -211.80076 0 1734600 -211.80076 -211.80076 -0.0052912026 0.10539933 -0.080210152 -0.041062782 -211.80076 0 1734700 -211.80076 -211.80076 -0.00071998217 -0.0011010721 -0.046011386 0.044952512 -211.80076 0 1734800 -211.80076 -211.80076 -0.0017152886 -0.00066956308 0.0041181475 -0.0085944502 -211.80076 0 1734900 -211.80076 -211.80076 0.0012008478 -0.012064954 0.004302351 0.011365147 -211.80076 0 1735000 -211.80076 -211.80076 -6.6633305e-05 -4.9220349e-05 -2.6107121e-05 -0.00012457245 -211.80076 0 1735100 -211.80076 -211.80076 -8.5379563e-08 2.3611535e-06 -4.9418815e-07 -2.1231041e-06 -211.80076 0 1735200 -211.80076 -211.80076 -3.2824873e-09 -1.2075067e-08 1.618217e-08 -1.3954565e-08 -211.80076 0 1735206 -211.80076 -211.80076 -3.7021708e-09 1.9251305e-09 4.7942447e-10 -1.3511068e-08 -211.80076 0 Loop time of 36.2771 on 1 procs for 1126 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 = -211.800473535 -211.800762639 -211.800762639 Force two-norm initial, final = 0.216313 5.80752e-11 Force max component initial, final = 0.194784 4.24065e-11 Final line search alpha, max atom move = 1 4.24065e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.84 | 33.84 | 33.84 | 0.0 | 93.28 Neigh | 0.31434 | 0.31434 | 0.31434 | 0.0 | 0.87 Comm | 0.51415 | 0.51415 | 0.51415 | 0.0 | 1.42 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.023561 | 0.023561 | 0.023561 | 0.0 | 0.06 Other | | 1.584 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1735206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735206 -211.83678 -211.83678 -15.28039 42.338423 0.059702038 -88.239296 -211.83678 0 1735300 -211.83738 -211.83738 -1.3653176 -4.7495255 -1.1171706 1.7707432 -211.83738 0 1735400 -211.83739 -211.83739 0.69209071 1.3145584 1.8566377 -1.094924 -211.83739 0 1735500 -211.8374 -211.8374 0.02786967 -0.01336233 0.43937886 -0.34240752 -211.8374 0 1735600 -211.8374 -211.8374 -0.016532637 0.045385859 -0.024580822 -0.070402947 -211.8374 0 1735700 -211.8374 -211.8374 0.029120672 0.056564358 0.02066894 0.010128718 -211.8374 0 1735800 -211.8374 -211.8374 -0.00021715148 -0.0001130321 -0.00047691888 -6.1503456e-05 -211.8374 0 1735900 -211.8374 -211.8374 5.6891316e-05 0.00051383812 -2.2980426e-05 -0.00032018375 -211.8374 0 1736000 -211.8374 -211.8374 2.86214e-09 3.6419848e-08 -3.0797791e-08 2.9643624e-09 -211.8374 0 1736100 -211.8374 -211.8374 1.6617423e-09 -7.3000822e-09 8.1877156e-09 4.0975935e-09 -211.8374 0 1736200 -211.8374 -211.8374 -3.9324188e-09 -2.1363931e-09 -4.7830832e-09 -4.8777803e-09 -211.8374 0 1736230 -211.8374 -211.8374 -3.2632663e-09 -5.2209421e-09 -2.1497465e-09 -2.4191102e-09 -211.8374 0 Loop time of 33.4596 on 1 procs for 1024 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.836778407 -211.83739724 -211.83739724 Force two-norm initial, final = 0.312665 2.13571e-11 Force max component initial, final = 0.276912 1.638e-11 Final line search alpha, max atom move = 1 1.638e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.667 | 30.667 | 30.667 | 0.0 | 91.65 Neigh | 0.85076 | 0.85076 | 0.85076 | 0.0 | 2.54 Comm | 0.52707 | 0.52707 | 0.52707 | 0.0 | 1.58 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.038948 | 0.038948 | 0.038948 | 0.0 | 0.12 Other | | 1.375 | | | 4.11 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: 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 = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736230 -211.88415 -211.88415 -20.869755 52.781628 2.6047046 -117.9956 -211.88415 0 1736300 -211.8852 -211.8852 -0.59588557 -0.77919351 -0.71380367 -0.29465952 -211.8852 0 1736400 -211.88522 -211.88522 -0.70905447 -1.7520509 -0.075397095 -0.29971543 -211.88522 0 1736500 -211.88522 -211.88522 -0.24034716 -0.013677147 -0.64046887 -0.066895452 -211.88522 0 1736600 -211.88522 -211.88522 -0.072057406 0.039360539 -0.020685123 -0.23484763 -211.88522 0 1736700 -211.88522 -211.88522 0.061662094 0.10160107 -0.024212923 0.10759814 -211.88522 0 1736800 -211.88522 -211.88522 0.00034358309 0.0023800918 -0.0027460784 0.0013967359 -211.88522 0 1736900 -211.88522 -211.88522 2.8783773e-05 -0.00031415614 0.00041740639 -1.6898925e-05 -211.88522 0 1737000 -211.88522 -211.88522 3.9553009e-06 3.7268842e-06 4.1389116e-06 4.0001068e-06 -211.88522 0 1737100 -211.88522 -211.88522 -1.3457214e-08 -2.5152464e-08 -5.7284772e-09 -9.4907011e-09 -211.88522 0 1737200 -211.88522 -211.88522 7.8971604e-10 -5.464171e-10 2.2253906e-09 6.9017462e-10 -211.88522 0 1737300 -211.88522 -211.88522 3.7878782e-10 9.2984087e-10 3.4614697e-10 -1.3962437e-10 -211.88522 0 1737339 -211.88522 -211.88522 -1.1712436e-09 -8.4513261e-10 -2.3176618e-10 -2.4368321e-09 -211.88522 0 Loop time of 35.8538 on 1 procs for 1109 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.884147097 -211.885218984 -211.885218984 Force two-norm initial, final = 0.412752 8.25022e-12 Force max component initial, final = 0.370244 7.64705e-12 Final line search alpha, max atom move = 1 7.64705e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.468 | 33.468 | 33.468 | 0.0 | 93.35 Neigh | 0.20456 | 0.20456 | 0.20456 | 0.0 | 0.57 Comm | 0.47654 | 0.47654 | 0.47654 | 0.0 | 1.33 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0025218 | 0.0025218 | 0.0025218 | 0.0 | 0.01 Other | | 1.702 | | | 4.75 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: 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 = 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 : 1737339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737339 -211.94132 -211.94132 -21.438791 65.445868 6.6540633 -136.4163 -211.94132 0 1737400 -211.94276 -211.94276 -0.99520971 -2.0943112 4.7128528 -5.6041707 -211.94276 0 1737500 -211.94283 -211.94283 0.23341631 -0.49130237 -0.15208286 1.3436342 -211.94283 0 1737600 -211.94284 -211.94284 -0.099455454 -0.31772885 -0.13227379 0.15163628 -211.94284 0 1737700 -211.94284 -211.94284 0.25618703 0.19615353 1.6656724 -1.0932648 -211.94284 0 1737800 -211.94284 -211.94284 0.01677629 -0.039128638 0.048235616 0.041221892 -211.94284 0 1737900 -211.94284 -211.94284 -0.11945837 -0.13044633 -0.10652964 -0.12139914 -211.94284 0 1738000 -211.94284 -211.94284 0.0027081877 -0.029186715 0.020209427 0.017101851 -211.94284 0 1738100 -211.94284 -211.94284 -0.00059546885 0.0001160772 -0.0036032976 0.0017008138 -211.94284 0 1738200 -211.94284 -211.94284 -4.196223e-05 -0.00011177064 -0.00010844117 9.4325124e-05 -211.94284 0 1738300 -211.94284 -211.94284 -1.3421772e-06 -1.295098e-06 3.6868896e-07 -3.1001226e-06 -211.94284 0 1738400 -211.94284 -211.94284 -1.3814934e-08 -9.8363722e-09 -1.0942304e-08 -2.0666125e-08 -211.94284 0 1738500 -211.94284 -211.94284 5.2185957e-10 3.1103991e-09 3.0558047e-09 -4.6006251e-09 -211.94284 0 1738600 -211.94284 -211.94284 7.9737125e-10 1.4081452e-09 1.1998092e-09 -2.158406e-10 -211.94284 0 1738630 -211.94284 -211.94284 1.6417739e-09 2.0452241e-09 -5.3976479e-10 3.4198625e-09 -211.94284 0 Loop time of 42.3731 on 1 procs for 1291 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.941315217 -211.942838979 -211.942838979 Force two-norm initial, final = 0.483689 1.27707e-11 Force max component initial, final = 0.427968 1.07305e-11 Final line search alpha, max atom move = 1 1.07305e-11 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.833 | 38.833 | 38.833 | 0.0 | 91.64 Neigh | 0.95411 | 0.95411 | 0.95411 | 0.0 | 2.25 Comm | 0.67763 | 0.67763 | 0.67763 | 0.0 | 1.60 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.002888 | 0.002888 | 0.002888 | 0.0 | 0.01 Other | | 1.905 | | | 4.50 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: 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 = 136 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738630 -212.00653 -212.00653 -26.64424 69.196055 8.4730267 -157.6018 -212.00653 0 1738700 -212.00847 -212.00847 4.94681 15.182446 3.7812166 -4.1232325 -212.00847 0 1738800 -212.00852 -212.00852 -0.24114553 -1.7687051 0.37145451 0.67381398 -212.00852 0 1738900 -212.00853 -212.00853 -0.68606526 -1.0166683 -0.37627474 -0.66525273 -212.00853 0 1739000 -212.00853 -212.00853 0.16130523 -0.36486818 0.44368935 0.40509453 -212.00853 0 1739100 -212.00853 -212.00853 -0.001257821 0.13968845 -0.062344537 -0.081117374 -212.00853 0 1739200 -212.00853 -212.00853 0.0041227566 0.0053706865 0.0073393607 -0.00034177739 -212.00853 0 1739300 -212.00853 -212.00853 -2.254292e-05 -0.00022656306 7.8517359e-05 8.0416945e-05 -212.00853 0 1739384 -212.00853 -212.00853 -1.9700893e-07 1.5218018e-07 -5.0814207e-07 -2.3506489e-07 -212.00853 0 Loop time of 24.7612 on 1 procs for 754 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.006534196 -212.008531278 -212.008531278 Force two-norm initial, final = 0.550206 9.16018e-09 Force max component initial, final = 0.49434 2.40709e-09 Final line search alpha, max atom move = 0.5 1.20355e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.613 | 22.613 | 22.613 | 0.0 | 91.32 Neigh | 0.76708 | 0.76708 | 0.76708 | 0.0 | 3.10 Comm | 0.24963 | 0.24963 | 0.24963 | 0.0 | 1.01 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.01 Other | | 1.13 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1739384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739384 -212.07755 -212.07755 -29.198468 71.565008 10.311415 -169.47183 -212.07755 0 1739400 -212.07956 -212.07956 8.4954302 -2.7412926 13.012557 15.215026 -212.07956 0 1739500 -212.0799 -212.0799 -3.6856921 -4.0053839 -1.9039188 -5.1477737 -212.0799 0 1739600 -212.07991 -212.07991 0.42200483 0.95879539 0.25557321 0.051645873 -212.07991 0 1739700 -212.07991 -212.07991 0.016442828 0.08530728 -0.082949659 0.046970865 -212.07991 0 1739800 -212.07991 -212.07991 -0.010360747 0.0053473514 -0.012896555 -0.023533037 -212.07991 0 1739900 -212.07991 -212.07991 -0.0071431846 -0.0073539088 -0.0098752053 -0.0042004399 -212.07991 0 1740000 -212.07991 -212.07991 -0.0060432311 -0.0078016591 0.0073131126 -0.017641147 -212.07991 0 1740058 -212.07991 -212.07991 0.0075834863 0.010187346 -0.0031185917 0.015681705 -212.07991 0 Loop time of 22.2391 on 1 procs for 674 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.077548179 -212.079906683 -212.079906683 Force two-norm initial, final = 0.588347 6.3643e-05 Force max component initial, final = 0.531456 4.91872e-05 Final line search alpha, max atom move = 1 4.91872e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.534 | 20.534 | 20.534 | 0.0 | 92.33 Neigh | 0.63006 | 0.63006 | 0.63006 | 0.0 | 2.83 Comm | 0.35757 | 0.35757 | 0.35757 | 0.0 | 1.61 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.021908 | 0.021908 | 0.021908 | 0.0 | 0.10 Other | | 0.6955 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1740058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740058 -212.15131 -212.15131 -31.897421 68.168837 12.045465 -175.90656 -212.15131 0 1740100 -212.15367 -212.15367 -15.620447 -28.969188 6.1280662 -24.020219 -212.15367 0 1740200 -212.15386 -212.15386 1.4802613 1.7633578 2.1120752 0.56535101 -212.15386 0 1740300 -212.15387 -212.15387 0.017858288 -1.167735 0.88464517 0.33666467 -212.15387 0 1740400 -212.15387 -212.15387 0.19430985 -0.66889534 0.53480527 0.71701963 -212.15387 0 1740500 -212.15387 -212.15387 0.40363162 0.21771916 0.5706916 0.42248411 -212.15387 0 1740600 -212.15387 -212.15387 0.02529504 -0.040264393 0.043167551 0.072981963 -212.15387 0 1740700 -212.15387 -212.15387 0.024975734 0.016016019 0.038954031 0.019957152 -212.15387 0 1740800 -212.15387 -212.15387 -0.00029648237 0.016628649 0.014025561 -0.031543657 -212.15387 0 1740900 -212.15387 -212.15387 1.3461511e-06 -1.9417951e-06 -7.5262435e-06 1.3506492e-05 -212.15387 0 1741000 -212.15387 -212.15387 -2.6876464e-06 -2.3277746e-06 -3.41924e-06 -2.3159246e-06 -212.15387 0 1741100 -212.15387 -212.15387 -5.6033311e-11 3.4833702e-10 1.9691988e-09 -2.4856358e-09 -212.15387 0 1741138 -212.15387 -212.15387 2.0145385e-10 -6.8847658e-10 -1.216217e-10 1.4144598e-09 -212.15387 0 Loop time of 35.1853 on 1 procs for 1080 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.151306039 -212.15386983 -212.15386983 Force two-norm initial, final = 0.603667 8.32589e-12 Force max component initial, final = 0.551509 4.43566e-12 Final line search alpha, max atom move = 1 4.43566e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.903 | 31.903 | 31.903 | 0.0 | 90.67 Neigh | 1.0642 | 1.0642 | 1.0642 | 0.0 | 3.02 Comm | 0.75478 | 0.75478 | 0.75478 | 0.0 | 2.15 Output | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.00 Modify | 0.0024483 | 0.0024483 | 0.0024483 | 0.0 | 0.01 Other | | 1.46 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1741138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741138 -212.22429 -212.22429 -31.184294 60.41269 15.744616 -169.71019 -212.22429 0 1741200 -212.22667 -212.22667 -0.020476055 4.0807089 -6.2240006 2.0818635 -212.22667 0 1741300 -212.22679 -212.22679 0.88060798 2.1191621 0.28902022 0.23364164 -212.22679 0 1741400 -212.2268 -212.2268 0.2761597 0.24088923 0.34580906 0.24178079 -212.2268 0 1741500 -212.2268 -212.2268 0.039383305 0.1126248 0.012322665 -0.006797554 -212.2268 0 1741600 -212.2268 -212.2268 -0.0082490857 -0.055875313 0.020350119 0.010777937 -212.2268 0 1741700 -212.2268 -212.2268 -0.0030662449 -0.0052664931 -0.010578101 0.0066458589 -212.2268 0 1741800 -212.2268 -212.2268 0.0087478673 0.022641613 -0.019720576 0.023322565 -212.2268 0 1741900 -212.2268 -212.2268 0.0006680199 -0.001557652 0.0024044065 0.0011573052 -212.2268 0 1741968 -212.2268 -212.2268 -0.0024198847 -9.4770168e-05 -0.0044019982 -0.0027628857 -212.2268 0 Loop time of 27.6215 on 1 procs for 830 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.224292243 -212.226799518 -212.226799518 Force two-norm initial, final = 0.577916 1.80179e-05 Force max component initial, final = 0.531955 1.37953e-05 Final line search alpha, max atom move = 1 1.37953e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.268 | 25.268 | 25.268 | 0.0 | 91.48 Neigh | 0.7216 | 0.7216 | 0.7216 | 0.0 | 2.61 Comm | 0.47149 | 0.47149 | 0.47149 | 0.0 | 1.71 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.022313 | 0.022313 | 0.022313 | 0.0 | 0.08 Other | | 1.138 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1741968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741968 -212.29245 -212.29245 -28.866468 46.504466 21.310652 -154.41452 -212.29245 0 1742000 -212.29426 -212.29426 2.2731029 9.6634624 -20.53493 17.690777 -212.29426 0 1742100 -212.29456 -212.29456 -3.9324571 -5.4284995 -8.0665678 1.6976959 -212.29456 0 1742200 -212.29462 -212.29462 -0.13494052 -0.80456371 3.8465507 -3.4468085 -212.29462 0 1742300 -212.29463 -212.29463 -0.015361834 0.32180824 0.13775417 -0.50564791 -212.29463 0 1742400 -212.29464 -212.29464 -0.016346649 0.038875637 -0.018783176 -0.069132409 -212.29464 0 1742500 -212.29464 -212.29464 0.029608563 0.022288161 0.04559008 0.020947447 -212.29464 0 1742600 -212.29464 -212.29464 8.4296873e-05 -0.00024323745 -0.00063576315 0.0011318912 -212.29464 0 1742700 -212.29464 -212.29464 -3.6914104e-07 -2.5532827e-06 -1.2740647e-06 2.7199243e-06 -212.29464 0 1742800 -212.29464 -212.29464 2.2377594e-09 1.6806449e-09 2.6458682e-09 2.3867651e-09 -212.29464 0 1742900 -212.29464 -212.29464 -2.1028521e-09 -1.8893153e-09 -1.296401e-09 -3.12284e-09 -212.29464 0 1742968 -212.29464 -212.29464 9.6948886e-11 4.9581661e-10 3.2462042e-10 -5.2959037e-10 -212.29464 0 Loop time of 34.4386 on 1 procs for 1000 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.292452147 -212.294636108 -212.294636108 Force two-norm initial, final = 0.520387 3.19522e-12 Force max component initial, final = 0.483898 1.65999e-12 Final line search alpha, max atom move = 1 1.65999e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.922 | 29.922 | 29.922 | 0.0 | 86.89 Neigh | 2.3835 | 2.3835 | 2.3835 | 0.0 | 6.92 Comm | 0.69364 | 0.69364 | 0.69364 | 0.0 | 2.01 Output | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.06 Modify | 0.0028296 | 0.0028296 | 0.0028296 | 0.0 | 0.01 Other | | 1.416 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 274 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742968 -212.35158 -212.35158 -24.154771 29.434758 29.329392 -131.22846 -212.35158 0 1743000 -212.35301 -212.35301 1.2730173 2.4635628 -2.51746 3.8729492 -212.35301 0 1743100 -212.35315 -212.35315 0.20040436 -1.9714553 -0.8559567 3.4286251 -212.35315 0 1743200 -212.35318 -212.35318 -0.2304681 0.77062021 -2.5737889 1.1117644 -212.35318 0 1743300 -212.35319 -212.35319 -0.052311894 -0.31673346 -0.10187431 0.2616721 -212.35319 0 1743400 -212.35319 -212.35319 -0.025562212 0.00078557897 -0.0082877823 -0.069184434 -212.35319 0 1743500 -212.35319 -212.35319 -0.031476105 -0.0067133033 -0.091589731 0.0038747204 -212.35319 0 1743600 -212.35319 -212.35319 -0.04631775 -0.062304763 -0.024265888 -0.052382599 -212.35319 0 1743700 -212.35319 -212.35319 -0.020434895 0.00019171234 -0.0352618 -0.026234598 -212.35319 0 1743800 -212.35319 -212.35319 0.0024528881 0.019928644 -0.010768702 -0.0018012786 -212.35319 0 1743900 -212.35319 -212.35319 -6.2018009e-05 0.0057285083 -0.0047931095 -0.0011214528 -212.35319 0 1744000 -212.35319 -212.35319 -0.00059353455 0.0032254862 -0.0039201851 -0.0010859048 -212.35319 0 1744100 -212.35319 -212.35319 7.3018108e-07 1.8389407e-05 -1.8723019e-05 2.5241547e-06 -212.35319 0 1744160 -212.35319 -212.35319 -1.3327837e-07 -2.0406451e-07 -1.1375395e-07 -8.2016638e-08 -212.35319 0 Loop time of 39.5113 on 1 procs for 1192 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.351579919 -212.35318617 -212.35318617 Force two-norm initial, final = 0.440617 7.98062e-10 Force max component initial, final = 0.411148 6.39142e-10 Final line search alpha, max atom move = 1 6.39142e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.595 | 35.595 | 35.595 | 0.0 | 90.09 Neigh | 1.3706 | 1.3706 | 1.3706 | 0.0 | 3.47 Comm | 0.79907 | 0.79907 | 0.79907 | 0.0 | 2.02 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.11 Other | | 1.702 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1744160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744160 -212.39757 -212.39757 -20.173985 10.613604 36.537749 -107.67331 -212.39757 0 1744200 -212.39847 -212.39847 7.7406498 16.863654 8.8589219 -2.500626 -212.39847 0 1744300 -212.39857 -212.39857 0.45878217 1.5348732 0.72161371 -0.88014042 -212.39857 0 1744400 -212.39858 -212.39858 -0.17983954 -0.96141686 0.26889874 0.15299951 -212.39858 0 1744500 -212.39858 -212.39858 0.073320371 0.43713486 -0.31240543 0.095231684 -212.39858 0 1744600 -212.39858 -212.39858 0.16688229 0.28282534 0.1734609 0.044360629 -212.39858 0 1744700 -212.39858 -212.39858 0.0052362798 0.014281263 0.014376025 -0.012948449 -212.39858 0 1744800 -212.39858 -212.39858 0.00034771534 0.00071831302 0.00061506025 -0.00029022727 -212.39858 0 1744900 -212.39858 -212.39858 -1.9278392e-06 -8.7117741e-07 -2.9542367e-06 -1.9581033e-06 -212.39858 0 1744997 -212.39858 -212.39858 -1.1543096e-08 -1.2158073e-08 -1.7110261e-08 -5.3609528e-09 -212.39858 0 Loop time of 27.6463 on 1 procs for 837 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397566439 -212.398578332 -212.398578332 Force two-norm initial, final = 0.364599 8.10436e-11 Force max component initial, final = 0.337292 5.35859e-11 Final line search alpha, max atom move = 1 5.35859e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.127 | 25.127 | 25.127 | 0.0 | 90.89 Neigh | 0.87868 | 0.87868 | 0.87868 | 0.0 | 3.18 Comm | 0.42304 | 0.42304 | 0.42304 | 0.0 | 1.53 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 0.01 Other | | 1.216 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1744997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744997 -212.42763 -212.42763 -13.168743 -14.076488 43.39291 -68.82265 -212.42763 0 1745000 -212.42768 -212.42768 2.3737359 35.178188 -15.701187 -12.355793 -212.42768 0 1745100 -212.42807 -212.42807 0.19721369 0.31149392 -0.086231557 0.3663787 -212.42807 0 1745200 -212.42807 -212.42807 -0.079712536 -0.070639321 -0.14086817 -0.027630119 -212.42807 0 1745300 -212.42807 -212.42807 -7.4846415e-05 -0.01377477 0.037501816 -0.023951585 -212.42807 0 1745400 -212.42807 -212.42807 6.0561991e-06 -0.00033945569 6.0494738e-05 0.00029712955 -212.42807 0 1745498 -212.42807 -212.42807 -8.1830239e-08 2.6556008e-08 8.8258429e-08 -3.6030516e-07 -212.42807 0 Loop time of 16.2483 on 1 procs for 501 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.42762856 -212.428070791 -212.428070791 Force two-norm initial, final = 0.262728 1.85036e-09 Force max component initial, final = 0.215562 1.12866e-09 Final line search alpha, max atom move = 1 1.12866e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.01 | 15.01 | 15.01 | 0.0 | 92.38 Neigh | 0.26408 | 0.26408 | 0.26408 | 0.0 | 1.63 Comm | 0.29653 | 0.29653 | 0.29653 | 0.0 | 1.82 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.01 Other | | 0.6769 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1745498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745498 -212.44042 -212.44042 -2.5240871 -34.820117 49.90423 -22.656374 -212.44042 0 1745500 -212.44045 -212.44045 -3.0602226 -0.21420741 -6.2257004 -2.7407599 -212.44045 0 1745600 -212.44052 -212.44052 -0.0037440019 0.12955985 -0.204504 0.063712149 -212.44052 0 1745700 -212.44052 -212.44052 -0.2386163 -0.29817616 -0.36817644 -0.049496293 -212.44052 0 1745800 -212.44052 -212.44052 0.065120825 0.016448243 0.11275691 0.066157324 -212.44052 0 1745900 -212.44052 -212.44052 -0.0013064722 -0.0025636396 -0.0016206165 0.00026483939 -212.44052 0 1746000 -212.44052 -212.44052 -6.8224619e-06 6.5430737e-05 8.1594323e-05 -0.00016749245 -212.44052 0 1746100 -212.44052 -212.44052 4.749709e-06 -1.6856967e-05 -3.9657054e-05 7.0763148e-05 -212.44052 0 1746200 -212.44052 -212.44052 2.0413052e-08 6.4072815e-09 1.8418764e-07 -1.2935576e-07 -212.44052 0 1746300 -212.44052 -212.44052 -1.7960986e-09 -3.60344e-09 8.7288716e-11 -1.8721445e-09 -212.44052 0 1746364 -212.44052 -212.44052 -2.4071012e-09 -5.2948287e-09 -2.2001749e-09 2.7370006e-10 -212.44052 0 Loop time of 27.8103 on 1 procs for 866 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.440424859 -212.440521378 -212.440521378 Force two-norm initial, final = 0.204373 2.13784e-11 Force max component initial, final = 0.156294 1.65851e-11 Final line search alpha, max atom move = 1 1.65851e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.116 | 26.116 | 26.116 | 0.0 | 93.91 Neigh | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.56 Comm | 0.3411 | 0.3411 | 0.3411 | 0.0 | 1.23 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 0.01 Other | | 1.195 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1746364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746364 -212.43667 -212.43667 1.2599433 -59.607108 54.536845 8.8500934 -212.43667 0 1746400 -212.43673 -212.43673 0.27006126 0.46119233 -0.47724167 0.82623313 -212.43673 0 1746500 -212.43673 -212.43673 0.44237426 0.52609137 0.4224469 0.37858449 -212.43673 0 1746600 -212.43673 -212.43673 0.049530362 0.067784235 0.28618025 -0.2053734 -212.43673 0 1746700 -212.43673 -212.43673 -0.17423316 -0.035587378 -0.26760897 -0.21950313 -212.43673 0 1746800 -212.43673 -212.43673 0.0041572807 -0.010564403 0.020217363 0.0028188821 -212.43673 0 1746900 -212.43673 -212.43673 0.00021691507 -0.0013906072 0.0021099883 -6.8635869e-05 -212.43673 0 1747000 -212.43673 -212.43673 2.0334038e-07 9.9546544e-07 -1.2017883e-05 1.1632438e-05 -212.43673 0 1747100 -212.43673 -212.43673 -3.3380875e-06 -1.1352644e-05 -9.9428377e-06 1.1281219e-05 -212.43673 0 1747200 -212.43673 -212.43673 3.0646976e-11 9.4101449e-10 -3.2118735e-10 -5.2788621e-10 -212.43673 0 1747300 -212.43673 -212.43673 7.1317172e-09 8.2843183e-10 1.026906e-08 1.029766e-08 -212.43673 0 1747400 -212.43673 -212.43673 4.111067e-10 2.3637343e-09 6.446661e-10 -1.7750803e-09 -212.43673 0 1747438 -212.43673 -212.43673 -4.0432909e-10 -5.4918976e-10 -1.0802543e-09 4.1645676e-10 -212.43673 0 Loop time of 34.2274 on 1 procs for 1074 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 = -212.436671941 -212.436734459 -212.436734459 Force two-norm initial, final = 0.2547 5.85537e-12 Force max component initial, final = 0.186679 3.38235e-12 Final line search alpha, max atom move = 1 3.38235e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.291 | 32.291 | 32.291 | 0.0 | 94.34 Neigh | 0.1936 | 0.1936 | 0.1936 | 0.0 | 0.57 Comm | 0.51693 | 0.51693 | 0.51693 | 0.0 | 1.51 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.039595 | 0.039595 | 0.039595 | 0.0 | 0.12 Other | | 1.186 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1747438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747438 -212.41897 -212.41897 6.8034722 -74.862819 54.826033 40.447202 -212.41897 0 1747500 -212.41917 -212.41917 -0.17574719 1.5972683 -1.9896401 -0.13486974 -212.41917 0 1747600 -212.41918 -212.41918 -2.1716551 -1.1154915 -1.8176607 -3.5818131 -212.41918 0 1747700 -212.41919 -212.41919 0.023212689 0.0059255703 0.044242802 0.019469694 -212.41919 0 1747800 -212.41919 -212.41919 -0.0022396595 -0.0008566334 -0.0048479874 -0.0010143578 -212.41919 0 1747900 -212.41919 -212.41919 0.0020027944 0.0017192144 0.003259722 0.0010294469 -212.41919 0 1747950 -212.41919 -212.41919 0.00077491089 0.00039108793 0.00023897076 0.001694674 -212.41919 0 Loop time of 16.8207 on 1 procs for 512 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.418970281 -212.419185519 -212.419185519 Force two-norm initial, final = 0.318279 6.55813e-06 Force max component initial, final = 0.234459 5.30705e-06 Final line search alpha, max atom move = 1 5.30705e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 91.25 Neigh | 0.70544 | 0.70544 | 0.70544 | 0.0 | 4.19 Comm | 0.20079 | 0.20079 | 0.20079 | 0.0 | 1.19 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.01 Other | | 0.5646 | | | 3.36 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: 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 = 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 : 1747950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747950 -212.39111 -212.39111 11.584796 -86.241707 56.512519 64.483576 -212.39111 0 1748000 -212.39154 -212.39154 0.36690582 -3.9538093 2.0568769 2.9976499 -212.39154 0 1748100 -212.39156 -212.39156 0.48940693 0.95197828 0.41666928 0.099573238 -212.39156 0 1748200 -212.39156 -212.39156 0.0012040173 -0.0021302444 0.0094900728 -0.0037477764 -212.39156 0 1748300 -212.39156 -212.39156 -0.00081679667 0.0021032636 -0.001582836 -0.0029708176 -212.39156 0 1748400 -212.39156 -212.39156 -1.4178405e-06 -1.0293051e-06 -1.9881386e-06 -1.236078e-06 -212.39156 0 1748500 -212.39156 -212.39156 1.044265e-09 2.9099363e-08 4.1868117e-09 -3.015338e-08 -212.39156 0 1748552 -212.39156 -212.39156 1.8424797e-09 1.5212025e-09 -1.2559116e-09 5.2621484e-09 -212.39156 0 Loop time of 19.5963 on 1 procs for 602 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.391111471 -212.391556438 -212.391556438 Force two-norm initial, final = 0.383439 2.12351e-11 Force max component initial, final = 0.270107 1.64791e-11 Final line search alpha, max atom move = 1 1.64791e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 92.14 Neigh | 0.31986 | 0.31986 | 0.31986 | 0.0 | 1.63 Comm | 0.42027 | 0.42027 | 0.42027 | 0.0 | 2.14 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 0.7982 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1748552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748552 -212.42077 -212.42077 -11.671481 3.4834643 28.774516 -67.272423 -212.42077 0 1748600 -212.42116 -212.42116 -1.5191498 -3.7483254 0.62818658 -1.4373107 -212.42116 0 1748700 -212.42119 -212.42119 -0.51789561 -0.33600598 -1.2712239 0.05354306 -212.42119 0 1748800 -212.42119 -212.42119 -0.080963568 -0.0067804561 -0.098474259 -0.13763599 -212.42119 0 1748900 -212.42119 -212.42119 -0.0360852 -0.011495063 -0.037157162 -0.059603376 -212.42119 0 1749000 -212.42119 -212.42119 0.001363747 0.0013235777 0.0025787039 0.00018895943 -212.42119 0 1749100 -212.42119 -212.42119 0.0014073033 0.0017553222 0.00044883953 0.0020177482 -212.42119 0 1749200 -212.42119 -212.42119 7.5549571e-06 -2.4444579e-05 6.4681353e-05 -1.7571903e-05 -212.42119 0 1749300 -212.42119 -212.42119 5.2417629e-07 4.9682091e-06 3.6121316e-06 -7.0078119e-06 -212.42119 0 1749400 -212.42119 -212.42119 -2.2350655e-09 -2.0336292e-08 1.0500296e-08 3.1307991e-09 -212.42119 0 1749437 -212.42119 -212.42119 -3.2525252e-10 -1.1645578e-10 -1.0700552e-10 -7.5229627e-10 -212.42119 0 Loop time of 28.7381 on 1 procs for 885 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420773517 -212.42119415 -212.42119415 Force two-norm initial, final = 0.233979 3.08862e-12 Force max component initial, final = 0.210711 2.35663e-12 Final line search alpha, max atom move = 1 2.35663e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.318 | 26.318 | 26.318 | 0.0 | 91.58 Neigh | 0.53561 | 0.53561 | 0.53561 | 0.0 | 1.86 Comm | 0.47125 | 0.47125 | 0.47125 | 0.0 | 1.64 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.08 Other | | 1.391 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1749437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749437 -212.39103 -212.39103 13.615885 -90.624689 62.478647 68.993696 -212.39103 0 1749500 -212.39153 -212.39153 -0.8992345 -2.2795757 1.1114737 -1.5296016 -212.39153 0 1749600 -212.39154 -212.39154 -0.15228485 0.42579584 -0.40896905 -0.47368135 -212.39154 0 1749700 -212.39154 -212.39154 -0.19937502 -0.031268785 -0.36892776 -0.1979285 -212.39154 0 1749800 -212.39154 -212.39154 -0.0078585556 0.11563853 -0.21077746 0.071563269 -212.39154 0 1749900 -212.39154 -212.39154 -0.085910955 0.039096419 -0.16532229 -0.13150699 -212.39154 0 1750000 -212.39154 -212.39154 -0.024889054 -0.040828516 0.033374938 -0.067213585 -212.39154 0 1750100 -212.39154 -212.39154 0.0034452415 -0.01721649 0.023618754 0.0039334599 -212.39154 0 1750143 -212.39154 -212.39154 0.019734362 0.020601617 0.018084231 0.02051724 -212.39154 0 Loop time of 23.1123 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.391034412 -212.391544465 -212.391544465 Force two-norm initial, final = 0.409628 0.000119389 Force max component initial, final = 0.283833 6.45542e-05 Final line search alpha, max atom move = 1 6.45542e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.637 | 21.637 | 21.637 | 0.0 | 93.62 Neigh | 0.38795 | 0.38795 | 0.38795 | 0.0 | 1.68 Comm | 0.39411 | 0.39411 | 0.39411 | 0.0 | 1.71 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.10 Other | | 0.6706 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1750143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750143 -212.35864 -212.35864 11.66424 -91.223421 54.653693 71.562449 -212.35864 0 1750200 -212.35918 -212.35918 0.60227759 0.11044147 5.1939946 -3.4976033 -212.35918 0 1750300 -212.3592 -212.3592 -0.24528132 -0.13954305 -0.37561424 -0.22068666 -212.3592 0 1750400 -212.3592 -212.3592 -0.37401701 -0.59408126 -0.19284859 -0.33512117 -212.3592 0 1750500 -212.3592 -212.3592 -0.042329012 -0.12831491 0.10662519 -0.10529732 -212.3592 0 1750600 -212.3592 -212.3592 0.034867682 -0.005700492 0.014042801 0.096260737 -212.3592 0 1750700 -212.3592 -212.3592 0.00027688145 -0.00081067581 0.0025556194 -0.0009142993 -212.3592 0 1750800 -212.3592 -212.3592 0.00024208335 0.0010879962 0.00027913331 -0.00064087948 -212.3592 0 1750900 -212.3592 -212.3592 -5.3221278e-05 -6.6528458e-05 0.00013921581 -0.00023235118 -212.3592 0 1751000 -212.3592 -212.3592 -1.766788e-07 1.6600081e-07 -4.6260526e-07 -2.3343193e-07 -212.3592 0 1751100 -212.3592 -212.3592 -8.4867676e-07 -6.2000897e-07 -8.8861472e-07 -1.0374066e-06 -212.3592 0 1751164 -212.3592 -212.3592 -6.4737267e-09 8.8509938e-09 -2.1636903e-08 -6.6352709e-09 -212.3592 0 Loop time of 33.0999 on 1 procs for 1021 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.358637844 -212.359198732 -212.359198732 Force two-norm initial, final = 0.404798 8.05349e-11 Force max component initial, final = 0.285733 6.77606e-11 Final line search alpha, max atom move = 1 6.77606e-11 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.025 | 31.025 | 31.025 | 0.0 | 93.73 Neigh | 0.33018 | 0.33018 | 0.33018 | 0.0 | 1.00 Comm | 0.4537 | 0.4537 | 0.4537 | 0.0 | 1.37 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 0.01 Other | | 1.288 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 : 1751164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751164 -212.32719 -212.32719 15.967397 -78.453997 47.705061 78.651128 -212.32719 0 1751200 -212.3277 -212.3277 0.20805656 0.9154595 -2.5251968 2.233907 -212.3277 0 1751300 -212.32774 -212.32774 0.077173023 0.060481643 0.16918785 0.0018495798 -212.32774 0 1751400 -212.32774 -212.32774 0.19582299 0.1712503 0.08220755 0.33401111 -212.32774 0 1751500 -212.32774 -212.32774 0.18955996 0.12083042 0.19563971 0.25220977 -212.32774 0 1751600 -212.32774 -212.32774 -0.0092773116 -0.01066313 -0.013052216 -0.0041165898 -212.32774 0 1751700 -212.32774 -212.32774 -1.7723073e-05 5.2274614e-05 1.814583e-05 -0.00012358966 -212.32774 0 1751800 -212.32774 -212.32774 -5.1351156e-07 -6.7630242e-07 -8.4022437e-08 -7.8020982e-07 -212.32774 0 1751900 -212.32774 -212.32774 4.3009493e-07 7.3947022e-07 2.9333895e-08 5.2148067e-07 -212.32774 0 1752000 -212.32774 -212.32774 -7.0911492e-09 -1.5987516e-08 1.7044609e-09 -6.9903924e-09 -212.32774 0 1752048 -212.32774 -212.32774 -1.1237232e-09 -3.7909234e-09 8.5624728e-10 -4.3649345e-10 -212.32774 0 Loop time of 28.4042 on 1 procs for 884 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 = -212.327193024 -212.327741885 -212.327741885 Force two-norm initial, final = 0.382106 1.5694e-11 Force max component initial, final = 0.246374 1.188e-11 Final line search alpha, max atom move = 1 1.188e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.252 | 26.252 | 26.252 | 0.0 | 92.42 Neigh | 0.40396 | 0.40396 | 0.40396 | 0.0 | 1.42 Comm | 0.4763 | 0.4763 | 0.4763 | 0.0 | 1.68 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.01 Other | | 1.269 | | | 4.47 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: 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 = 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 : 1752048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752048 -212.29977 -212.29977 9.1978399 -68.407867 35.547207 60.45418 -212.29977 0 1752100 -212.30014 -212.30014 0.7267678 1.8891134 -0.85354928 1.1447392 -212.30014 0 1752200 -212.30016 -212.30016 0.038950586 0.039034944 0.054374207 0.023442607 -212.30016 0 1752300 -212.30016 -212.30016 -0.010254357 0.0024192564 0.0023077791 -0.035490106 -212.30016 0 1752400 -212.30016 -212.30016 -0.034241782 -0.014678507 -0.033959741 -0.054087099 -212.30016 0 1752500 -212.30016 -212.30016 0.0066092977 0.011302183 0.002786779 0.0057389311 -212.30016 0 1752600 -212.30016 -212.30016 0.00025648505 0.0010801804 -0.00011542085 -0.00019530437 -212.30016 0 1752698 -212.30016 -212.30016 5.0912934e-06 6.3708889e-06 1.3354127e-05 -4.4511363e-06 -212.30016 0 Loop time of 21.4028 on 1 procs for 650 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.299769432 -212.300157347 -212.300157347 Force two-norm initial, final = 0.310071 1.02069e-07 Force max component initial, final = 0.21431 4.18328e-08 Final line search alpha, max atom move = 1 4.18328e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 91.16 Neigh | 0.52256 | 0.52256 | 0.52256 | 0.0 | 2.44 Comm | 0.40848 | 0.40848 | 0.40848 | 0.0 | 1.91 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.01 Other | | 0.959 | | | 4.48 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: 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 = 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 : 1752698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752698 -212.27845 -212.27845 8.5096991 -50.412124 25.187872 50.753349 -212.27845 0 1752700 -212.27849 -212.27849 5.4658562 8.4063391 5.8079011 2.1833286 -212.27849 0 1752800 -212.27869 -212.27869 -1.2765504 -2.5653593 -0.96529817 -0.29899381 -212.27869 0 1752900 -212.27869 -212.27869 -0.076370511 -0.1022146 -0.023850907 -0.10304602 -212.27869 0 1753000 -212.27869 -212.27869 -0.05806989 -0.048376415 -0.087076663 -0.038756593 -212.27869 0 1753100 -212.27869 -212.27869 -2.0755553e-05 -7.342706e-05 -0.00022312595 0.00023428635 -212.27869 0 1753200 -212.27869 -212.27869 -6.4787003e-07 -8.3856348e-07 -8.5009414e-07 -2.5495246e-07 -212.27869 0 1753300 -212.27869 -212.27869 4.7953864e-10 -3.9085452e-10 8.4975351e-10 9.7971693e-10 -212.27869 0 1753400 -212.27869 -212.27869 3.1326058e-10 6.5361194e-11 6.8738918e-10 1.8703137e-10 -212.27869 0 1753407 -212.27869 -212.27869 -3.6264223e-10 -5.7582665e-10 2.4402053e-10 -7.5612058e-10 -212.27869 0 Loop time of 22.8769 on 1 procs for 709 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 = -212.278454516 -212.278693012 -212.278693012 Force two-norm initial, final = 0.240106 3.21247e-12 Force max component initial, final = 0.159013 2.36879e-12 Final line search alpha, max atom move = 1 2.36879e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.306 | 21.306 | 21.306 | 0.0 | 93.13 Neigh | 0.3057 | 0.3057 | 0.3057 | 0.0 | 1.34 Comm | 0.38895 | 0.38895 | 0.38895 | 0.0 | 1.70 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.01861 | 0.01861 | 0.01861 | 0.0 | 0.08 Other | | 0.857 | | | 3.75 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: 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 = 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 : 1753407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753407 -212.26487 -212.26487 6.7051494 -27.620496 14.721091 33.014853 -212.26487 0 1753500 -212.26497 -212.26497 0.041388547 -0.09745894 0.12871604 0.092908548 -212.26497 0 1753600 -212.26497 -212.26497 0.10206922 -0.02586265 0.054088154 0.27798214 -212.26497 0 1753700 -212.26497 -212.26497 -0.031209213 0.029305049 0.12338077 -0.24631346 -212.26497 0 1753800 -212.26497 -212.26497 -0.025373361 -0.0076697028 0.15766506 -0.22611545 -212.26497 0 1753900 -212.26497 -212.26497 -0.00033676414 -0.0025625152 -0.0019629485 0.0035151713 -212.26497 0 1754000 -212.26497 -212.26497 -0.00054829314 -9.6653373e-05 -0.0023501465 0.00080192042 -212.26497 0 1754100 -212.26497 -212.26497 -0.00065233869 -0.0019915839 -0.00068573219 0.00072030005 -212.26497 0 1754200 -212.26497 -212.26497 -2.8561812e-09 4.4956798e-08 -2.2059372e-08 -3.146597e-08 -212.26497 0 1754288 -212.26497 -212.26497 1.5165426e-09 4.1000119e-09 1.0738507e-09 -6.2423483e-10 -212.26497 0 Loop time of 28.1086 on 1 procs for 881 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 = -212.264874554 -212.264973357 -212.264973357 Force two-norm initial, final = 0.144291 1.80628e-11 Force max component initial, final = 0.103444 1.28482e-11 Final line search alpha, max atom move = 1 1.28482e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.243 | 26.243 | 26.243 | 0.0 | 93.36 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 0.36 Comm | 0.45713 | 0.45713 | 0.45713 | 0.0 | 1.63 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0020208 | 0.0020208 | 0.0020208 | 0.0 | 0.01 Other | | 1.304 | | | 4.64 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: 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 = 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 : 1754288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754288 -212.26 -212.26 2.8733132 -7.7627719 4.0455169 12.337195 -212.26 0 1754300 -212.26001 -212.26001 0.94968749 0.79830042 -0.79839542 2.8491575 -212.26001 0 1754400 -212.26001 -212.26001 0.16908048 0.36545117 0.041425684 0.10036458 -212.26001 0 1754500 -212.26001 -212.26001 -0.022489522 -0.13613689 0.057078512 0.011589811 -212.26001 0 1754600 -212.26001 -212.26001 -0.10926718 -0.037845214 -0.012637297 -0.27731902 -212.26001 0 1754700 -212.26001 -212.26001 -0.00024291886 0.0055000075 0.0047595107 -0.010988275 -212.26001 0 1754800 -212.26001 -212.26001 0.0029365104 0.0041973721 0.0021585214 0.0024536376 -212.26001 0 1754900 -212.26001 -212.26001 -0.00093318022 -0.0010470698 -0.00057443476 -0.0011780361 -212.26001 0 1755000 -212.26001 -212.26001 -2.6292981e-06 -1.1559824e-05 -3.0873372e-05 3.4545301e-05 -212.26001 0 1755100 -212.26001 -212.26001 6.9939705e-08 1.0494756e-07 4.0492885e-08 6.4378675e-08 -212.26001 0 1755200 -212.26001 -212.26001 2.1097554e-09 -7.5888635e-10 1.2496903e-09 5.8384622e-09 -212.26001 0 1755300 -212.26001 -212.26001 -1.2765924e-08 -1.8131313e-08 -8.8785779e-09 -1.1287881e-08 -212.26001 0 1755400 -212.26001 -212.26001 2.4823748e-10 5.734483e-10 1.2181607e-10 4.944806e-11 -212.26001 0 1755500 -212.26001 -212.26001 3.1381158e-09 1.8133556e-09 2.7374217e-09 4.8635702e-09 -212.26001 0 1755510 -212.26001 -212.26001 6.5156e-10 1.2202829e-09 1.1257915e-09 -3.9139443e-10 -212.26001 0 Loop time of 38.865 on 1 procs for 1222 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.25999557 -212.26001156 -212.26001156 Force two-norm initial, final = 0.0482692 5.58374e-12 Force max component initial, final = 0.0386572 3.82379e-12 Final line search alpha, max atom move = 1 3.82379e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.69 | 36.69 | 36.69 | 0.0 | 94.40 Neigh | 0.014067 | 0.014067 | 0.014067 | 0.0 | 0.04 Comm | 0.5108 | 0.5108 | 0.5108 | 0.0 | 1.31 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.0026996 | 0.0026996 | 0.0026996 | 0.0 | 0.01 Other | | 1.647 | | | 4.24 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: 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 = 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 : 1755510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755510 -212.26413 -212.26413 -3.4144347 6.9030777 -6.1361257 -11.010256 -212.26413 0 1755600 -212.26414 -212.26414 -0.1910345 -0.19685371 -0.12716902 -0.24908077 -212.26414 0 1755700 -212.26414 -212.26414 -0.19349236 -0.22060873 -0.16285978 -0.19700856 -212.26414 0 1755800 -212.26414 -212.26414 -0.041467315 -0.047510235 -0.008785802 -0.068105908 -212.26414 0 1755900 -212.26414 -212.26414 -0.040287415 -0.013420448 0.022310258 -0.12975205 -212.26414 0 1756000 -212.26414 -212.26414 -0.01241628 0.016020665 -0.02255213 -0.030717375 -212.26414 0 1756048 -212.26414 -212.26414 -0.00048856195 -0.0010987081 0.0010387719 -0.0014057496 -212.26414 0 Loop time of 16.3531 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 = -212.264131004 -212.264143765 -212.264143765 Force two-norm initial, final = 0.0456781 9.13416e-06 Force max component initial, final = 0.0345 4.40487e-06 Final line search alpha, max atom move = 1 4.40487e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.264 | 15.264 | 15.264 | 0.0 | 93.34 Neigh | 0.030513 | 0.030513 | 0.030513 | 0.0 | 0.19 Comm | 0.27364 | 0.27364 | 0.27364 | 0.0 | 1.67 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 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: 6991 ave 6991 max 6991 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 = 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 : 1756048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756048 -212.27703 -212.27703 -8.0074844 24.235332 -16.630758 -31.627027 -212.27703 0 1756100 -212.27711 -212.27711 1.0688588 0.30680855 0.074856277 2.8249115 -212.27711 0 1756200 -212.27712 -212.27712 0.46948019 0.38401164 0.44565757 0.57877138 -212.27712 0 1756300 -212.27712 -212.27712 0.23109886 0.38805747 0.12547575 0.17976336 -212.27712 0 1756400 -212.27712 -212.27712 0.0793044 0.35446989 -0.22466557 0.10810888 -212.27712 0 1756500 -212.27712 -212.27712 0.0011168398 0.02566832 -0.022890617 0.00057281683 -212.27712 0 1756600 -212.27712 -212.27712 0.0081361184 0.0028403406 0.020031254 0.0015367604 -212.27712 0 1756659 -212.27712 -212.27712 -0.001165216 -0.0010028054 0.0023399964 -0.0048328389 -212.27712 0 Loop time of 18.7437 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 = -212.277029812 -212.277117445 -212.277117445 Force two-norm initial, final = 0.13686 1.79964e-05 Force max component initial, final = 0.0990994 1.51435e-05 Final line search alpha, max atom move = 1 1.51435e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.522 | 17.522 | 17.522 | 0.0 | 93.48 Neigh | 0.27659 | 0.27659 | 0.27659 | 0.0 | 1.48 Comm | 0.22852 | 0.22852 | 0.22852 | 0.0 | 1.22 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.7148 | | | 3.81 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: 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 = 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 : 1756659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756659 -212.29786 -212.29786 -8.7067011 44.374805 -25.694137 -44.800771 -212.29786 0 1756700 -212.29806 -212.29806 -1.5675664 0.30079782 -1.1460918 -3.8574054 -212.29806 0 1756800 -212.29807 -212.29807 0.35359907 0.35987672 0.63805514 0.062865342 -212.29807 0 1756900 -212.29807 -212.29807 -0.27035176 -0.14217752 -0.22293527 -0.44594249 -212.29807 0 1757000 -212.29807 -212.29807 -0.11757617 -0.056772544 -0.12844644 -0.16750954 -212.29807 0 1757100 -212.29807 -212.29807 -0.015192811 -0.0012064623 -0.027300734 -0.017071236 -212.29807 0 1757200 -212.29807 -212.29807 -0.001497351 0.0055374471 0.0028269415 -0.012856442 -212.29807 0 1757300 -212.29807 -212.29807 -0.00098611448 -0.0020912105 8.5447298e-05 -0.00095258028 -212.29807 0 1757400 -212.29807 -212.29807 -2.4232625e-05 -2.4132352e-05 -2.4318864e-05 -2.4246658e-05 -212.29807 0 1757500 -212.29807 -212.29807 1.2065869e-09 5.0251139e-09 2.1864166e-09 -3.5917699e-09 -212.29807 0 1757600 -212.29807 -212.29807 -6.5353638e-09 2.6829411e-09 -1.0850687e-08 -1.1438346e-08 -212.29807 0 1757655 -212.29807 -212.29807 1.0898504e-09 3.2824107e-09 5.8712384e-10 -5.9998319e-10 -212.29807 0 Loop time of 30.7199 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 = -212.29785883 -212.298071144 -212.298071144 Force two-norm initial, final = 0.215798 1.16668e-11 Force max component initial, final = 0.14037 1.0282e-11 Final line search alpha, max atom move = 1 1.0282e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.238 | 28.238 | 28.238 | 0.0 | 91.92 Neigh | 0.57374 | 0.57374 | 0.57374 | 0.0 | 1.87 Comm | 0.52126 | 0.52126 | 0.52126 | 0.0 | 1.70 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.01 Other | | 1.385 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757655 -212.32504 -212.32504 -12.531145 62.239053 -35.341714 -64.490774 -212.32504 0 1757700 -212.32539 -212.32539 0.28844898 1.6261311 -1.373125 0.6123409 -212.32539 0 1757800 -212.32542 -212.32542 -0.066706123 -0.13862 -0.50923705 0.44773868 -212.32542 0 1757900 -212.32542 -212.32542 -0.10944769 -0.0038781114 -0.11371477 -0.21075018 -212.32542 0 1758000 -212.32542 -212.32542 0.11586283 0.063267775 0.14542411 0.13889662 -212.32542 0 1758100 -212.32542 -212.32542 0.00090329474 -0.0046489895 -0.0060171203 0.013375994 -212.32542 0 1758200 -212.32542 -212.32542 -0.0012773383 -0.00027787063 -0.0039499167 0.00039577253 -212.32542 0 1758300 -212.32542 -212.32542 0.00029843564 0.00013685579 0.00022980457 0.00052864656 -212.32542 0 1758338 -212.32542 -212.32542 -0.00073620138 -0.00019383484 -0.0012406906 -0.00077407867 -212.32542 0 Loop time of 21.3689 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.325038596 -212.325419366 -212.325419366 Force two-norm initial, final = 0.304768 4.73036e-06 Force max component initial, final = 0.202049 3.88732e-06 Final line search alpha, max atom move = 1 3.88732e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.419 | 19.419 | 19.419 | 0.0 | 90.88 Neigh | 0.58771 | 0.58771 | 0.58771 | 0.0 | 2.75 Comm | 0.42142 | 0.42142 | 0.42142 | 0.0 | 1.97 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 0.939 | | | 4.39 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: 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 = 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 : 1758338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758338 -212.3564 -212.3564 -14.589902 74.872152 -44.159659 -74.4822 -212.3564 0 1758400 -212.35688 -212.35688 -0.22811242 6.037718 -2.8282737 -3.8937815 -212.35688 0 1758500 -212.35692 -212.35692 0.092168492 0.84929012 -1.0831229 0.51033823 -212.35692 0 1758600 -212.35692 -212.35692 -0.042128943 -0.30020713 0.029414837 0.14440546 -212.35692 0 1758700 -212.35692 -212.35692 0.099918772 -0.16514157 0.084317097 0.38058079 -212.35692 0 1758800 -212.35692 -212.35692 0.0080900938 -0.0492066 0.048159063 0.025317819 -212.35692 0 1758900 -212.35692 -212.35692 0.0018585922 0.0027685669 0.00095224357 0.0018549661 -212.35692 0 1759000 -212.35692 -212.35692 2.6217631e-06 5.5364371e-06 1.2511713e-05 -1.0182861e-05 -212.35692 0 1759100 -212.35692 -212.35692 -9.0743631e-07 -1.6008072e-06 -1.7471498e-06 6.2564804e-07 -212.35692 0 1759200 -212.35692 -212.35692 1.6792526e-06 7.425944e-07 2.5683467e-06 1.7268167e-06 -212.35692 0 1759300 -212.35692 -212.35692 -2.9314926e-07 -1.4068337e-08 -8.7827505e-08 -7.7755194e-07 -212.35692 0 1759400 -212.35692 -212.35692 -1.936936e-09 -1.2548482e-07 -1.9797196e-07 3.1764597e-07 -212.35692 0 1759500 -212.35692 -212.35692 9.6099905e-10 -1.0062447e-09 2.0524406e-09 1.8368013e-09 -212.35692 0 1759511 -212.35692 -212.35692 -1.2319211e-09 -1.1428632e-09 -3.0890452e-09 5.3614508e-10 -212.35692 0 Loop time of 36.4045 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 = -212.356397799 -212.356918193 -212.356918193 Force two-norm initial, final = 0.361901 1.18797e-11 Force max component initial, final = 0.234554 9.678e-12 Final line search alpha, max atom move = 1 9.678e-12 Iterations, force evaluations = 1173 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.474 | 33.474 | 33.474 | 0.0 | 91.95 Neigh | 0.5397 | 0.5397 | 0.5397 | 0.0 | 1.48 Comm | 0.66551 | 0.66551 | 0.66551 | 0.0 | 1.83 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.02298 | 0.02298 | 0.02298 | 0.0 | 0.06 Other | | 1.702 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1759511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759511 -212.38907 -212.38907 -14.250742 82.140884 -52.104272 -72.788839 -212.38907 0 1759600 -212.38962 -212.38962 1.874384 2.1602292 6.4916721 -3.0287493 -212.38962 0 1759700 -212.38963 -212.38963 -0.44635022 -1.0660964 -0.55309259 0.28013832 -212.38963 0 1759800 -212.38963 -212.38963 0.2825568 0.015826772 0.27655418 0.55528945 -212.38963 0 1759900 -212.38963 -212.38963 0.18543853 0.15490856 0.19433463 0.2070724 -212.38963 0 1760000 -212.38963 -212.38963 0.045515145 0.043509858 0.015035991 0.077999585 -212.38963 0 1760100 -212.38963 -212.38963 -0.00033196701 0.012205875 0.010068268 -0.023270043 -212.38963 0 1760200 -212.38963 -212.38963 0.015086202 0.017826665 0.018671988 0.0087599538 -212.38963 0 1760300 -212.38963 -212.38963 -0.0012659572 -0.0018669633 0.00040512537 -0.0023360336 -212.38963 0 1760354 -212.38963 -212.38963 -0.0030193121 -0.0036884261 -0.0025438718 -0.0028256384 -212.38963 0 Loop time of 26.3316 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 = -212.389071038 -212.389627748 -212.389627748 Force two-norm initial, final = 0.383882 1.91695e-05 Force max component initial, final = 0.257299 1.15485e-05 Final line search alpha, max atom move = 1 1.15485e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.216 | 24.216 | 24.216 | 0.0 | 91.96 Neigh | 0.64483 | 0.64483 | 0.64483 | 0.0 | 2.45 Comm | 0.50229 | 0.50229 | 0.50229 | 0.0 | 1.91 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 0.01 Other | | 0.9668 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1760354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760354 -212.41942 -212.41942 -11.195249 88.411762 -57.017131 -64.98038 -212.41942 0 1760400 -212.41989 -212.41989 8.4187656 6.9887273 14.969815 3.2977541 -212.41989 0 1760500 -212.41991 -212.41991 0.894742 1.341425 0.069799329 1.2730017 -212.41991 0 1760600 -212.41991 -212.41991 -0.078896409 -0.38575714 0.35703359 -0.20796568 -212.41991 0 1760700 -212.41991 -212.41991 -0.51060799 -0.98362054 -0.26183564 -0.28636779 -212.41991 0 1760800 -212.41992 -212.41992 0.0026504973 -0.00087754395 0.0018737601 0.0069552758 -212.41992 0 1760900 -212.41992 -212.41992 0.00030354061 0.0014118909 -0.00016077161 -0.00034049746 -212.41992 0 1761000 -212.41992 -212.41992 9.6946651e-05 0.00024945467 -2.049388e-05 6.1879159e-05 -212.41992 0 1761029 -212.41992 -212.41992 -2.4286458e-06 -3.5753003e-06 -1.0107968e-05 6.3973307e-06 -212.41992 0 Loop time of 21.13 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.419424046 -212.419915043 -212.419915043 Force two-norm initial, final = 0.390083 5.69385e-08 Force max component initial, final = 0.276914 3.16651e-08 Final line search alpha, max atom move = 1 3.16651e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.073 | 19.073 | 19.073 | 0.0 | 90.26 Neigh | 0.66447 | 0.66447 | 0.66447 | 0.0 | 3.14 Comm | 0.2941 | 0.2941 | 0.2941 | 0.0 | 1.39 Output | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.08 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 1.08 | | | 5.11 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: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1761029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761029 -212.44336 -212.44336 -8.7465686 87.206465 -60.826014 -52.620157 -212.44336 0 1761100 -212.44369 -212.44369 1.628518 4.1644901 0.56889768 0.15216627 -212.44369 0 1761200 -212.44371 -212.44371 0.12230955 -0.062265294 0.17398424 0.25520969 -212.44371 0 1761300 -212.44371 -212.44371 -0.065429758 0.20708549 -0.28301071 -0.12036405 -212.44371 0 1761400 -212.44371 -212.44371 0.0046199497 -0.026581784 0.059437006 -0.018995373 -212.44371 0 1761500 -212.44371 -212.44371 0.00063490719 0.00071728825 0.00056804009 0.00061939323 -212.44371 0 1761600 -212.44371 -212.44371 -3.0186792e-06 3.0493567e-05 -2.3940818e-05 -1.5608787e-05 -212.44371 0 1761696 -212.44371 -212.44371 -3.4627666e-08 -2.0140548e-07 4.3290696e-07 -3.3538448e-07 -212.44371 0 Loop time of 20.5269 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 = -212.443358155 -212.443705412 -212.443705412 Force two-norm initial, final = 0.373378 1.87098e-09 Force max component initial, final = 0.273119 1.35612e-09 Final line search alpha, max atom move = 1 1.35612e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.097 | 19.097 | 19.097 | 0.0 | 93.03 Neigh | 0.26851 | 0.26851 | 0.26851 | 0.0 | 1.31 Comm | 0.31868 | 0.31868 | 0.31868 | 0.0 | 1.55 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.8413 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1761696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761696 -212.45685 -212.45685 -6.6561846 75.593357 -63.253117 -32.308794 -212.45685 0 1761700 -212.45695 -212.45695 12.626227 -9.8724408 6.8632085 40.887912 -212.45695 0 1761800 -212.45702 -212.45702 -0.0079945319 0.04730893 -0.1048465 0.033553978 -212.45702 0 1761900 -212.45702 -212.45702 -0.0020992394 0.055029472 0.43079149 -0.49211868 -212.45702 0 1762000 -212.45702 -212.45702 0.0049089779 -0.018614545 -0.00050055575 0.033842035 -212.45702 0 1762100 -212.45702 -212.45702 0.00010105233 -0.0012539506 -0.0022323384 0.003789446 -212.45702 0 1762200 -212.45702 -212.45702 -1.1022807e-07 1.001715e-05 -9.9314114e-06 -4.1642249e-07 -212.45702 0 1762300 -212.45702 -212.45702 5.7493762e-10 -8.8442374e-08 9.3750216e-08 -3.5830295e-09 -212.45702 0 1762400 -212.45702 -212.45702 2.4670134e-10 1.8272789e-09 4.2203286e-09 -5.3075034e-09 -212.45702 0 1762464 -212.45702 -212.45702 -1.6681257e-10 -8.2173973e-12 -4.287272e-10 -6.3493124e-11 -212.45702 0 Loop time of 23.7688 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 = -212.456854786 -212.457020584 -212.457020584 Force two-norm initial, final = 0.325561 2.13219e-12 Force max component initial, final = 0.236735 1.34298e-12 Final line search alpha, max atom move = 1 1.34298e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.995 | 21.995 | 21.995 | 0.0 | 92.54 Neigh | 0.26251 | 0.26251 | 0.26251 | 0.0 | 1.10 Comm | 0.39201 | 0.39201 | 0.39201 | 0.0 | 1.65 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.01 Other | | 1.117 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1762464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762464 -212.45628 -212.45628 0.41892807 62.496289 -62.384074 1.1445692 -212.45628 0 1762500 -212.45634 -212.45634 0.060731401 -0.29135904 0.30653075 0.16702249 -212.45634 0 1762600 -212.45634 -212.45634 -0.14822441 -0.29755483 -0.097927195 -0.0491912 -212.45634 0 1762700 -212.45634 -212.45634 0.23039183 0.084019922 0.5660422 0.041113387 -212.45634 0 1762800 -212.45634 -212.45634 0.0046027056 -0.12782972 0.044067812 0.097570027 -212.45634 0 1762900 -212.45634 -212.45634 -0.013192819 -0.026191461 0.052639429 -0.066026424 -212.45634 0 1763000 -212.45634 -212.45634 -0.0011016716 -0.0010863243 -0.0012189275 -0.00099976295 -212.45634 0 1763100 -212.45634 -212.45634 -0.00048185423 -0.00039891426 -0.00067833956 -0.00036830887 -212.45634 0 1763200 -212.45634 -212.45634 2.321769e-07 -5.8474503e-07 -7.0013249e-07 1.9814082e-06 -212.45634 0 1763300 -212.45634 -212.45634 -2.3698201e-09 -1.6137832e-09 -2.0879603e-09 -3.4077167e-09 -212.45634 0 1763400 -212.45634 -212.45634 -1.0819878e-10 -1.5090804e-09 -1.9391657e-09 3.1236497e-09 -212.45634 0 1763419 -212.45634 -212.45634 -2.0530545e-09 2.9252039e-11 -2.4184423e-09 -3.7699734e-09 -212.45634 0 Loop time of 29.1605 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 = -212.456276547 -212.456340874 -212.456340874 Force two-norm initial, final = 0.276638 1.41351e-11 Force max component initial, final = 0.195711 1.18059e-11 Final line search alpha, max atom move = 1 1.18059e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.58 | 27.58 | 27.58 | 0.0 | 94.58 Neigh | 0.06846 | 0.06846 | 0.06846 | 0.0 | 0.23 Comm | 0.31376 | 0.31376 | 0.31376 | 0.0 | 1.08 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0020688 | 0.0020688 | 0.0020688 | 0.0 | 0.01 Other | | 1.195 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763419 -212.43917 -212.43917 7.7470402 44.414288 -58.038185 36.865018 -212.43917 0 1763500 -212.43934 -212.43934 -0.35471284 -0.74455826 -0.90886618 0.58928593 -212.43934 0 1763600 -212.43934 -212.43934 -0.11453655 -0.17075953 -0.11025219 -0.062597923 -212.43934 0 1763700 -212.43934 -212.43934 -0.35986568 -0.094297688 -0.25023282 -0.73506654 -212.43934 0 1763800 -212.43934 -212.43934 -0.28792533 0.005251912 -0.54727178 -0.32175612 -212.43934 0 1763900 -212.43934 -212.43934 -0.016202515 -0.017339422 -0.009732915 -0.021535207 -212.43934 0 1764000 -212.43934 -212.43934 -0.00055438487 -0.00096939297 -0.00010046432 -0.00059329732 -212.43934 0 1764100 -212.43934 -212.43934 -5.8702824e-05 -0.00010056271 -5.8891598e-05 -1.6654162e-05 -212.43934 0 1764161 -212.43934 -212.43934 -6.1602883e-08 -3.3193024e-08 -1.0792955e-07 -4.3686072e-08 -212.43934 0 Loop time of 23.8143 on 1 procs for 742 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 = -212.439165613 -212.439344253 -212.439344253 Force two-norm initial, final = 0.257821 2.11342e-09 Force max component initial, final = 0.18175 4.63582e-10 Final line search alpha, max atom move = 1 4.63582e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.407 | 22.407 | 22.407 | 0.0 | 94.09 Neigh | 0.2896 | 0.2896 | 0.2896 | 0.0 | 1.22 Comm | 0.25596 | 0.25596 | 0.25596 | 0.0 | 1.07 Output | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.09 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.09 Other | | 0.8188 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764161 -212.40475 -212.40475 15.929399 19.87944 -53.048612 80.957368 -212.40475 0 1764200 -212.40528 -212.40528 -1.259099 2.0738065 0.70606 -6.5571635 -212.40528 0 1764300 -212.40533 -212.40533 0.63537008 1.1146463 1.4253819 -0.63391804 -212.40533 0 1764400 -212.40534 -212.40534 0.33697873 -0.27112025 0.5243962 0.75766024 -212.40534 0 1764500 -212.40534 -212.40534 -0.031561556 -0.11747405 0.080424119 -0.057634739 -212.40534 0 1764600 -212.40534 -212.40534 -0.01167175 0.022805409 -0.015724131 -0.042096527 -212.40534 0 1764700 -212.40534 -212.40534 -0.0025645679 -0.052590458 -0.032465219 0.077361974 -212.40534 0 1764800 -212.40534 -212.40534 0.020978057 -0.0060687177 0.025306854 0.043696034 -212.40534 0 1764900 -212.40534 -212.40534 3.322227e-05 -0.0019365208 0.0042782933 -0.0022421057 -212.40534 0 1765000 -212.40534 -212.40534 -0.0012858886 -0.0013214292 -0.0036319581 0.0010957214 -212.40534 0 1765100 -212.40534 -212.40534 0.00086076539 -8.5179294e-05 0.0019747696 0.00069270589 -212.40534 0 1765200 -212.40534 -212.40534 0.00022752616 2.4388772e-06 0.00030026802 0.00037987159 -212.40534 0 1765300 -212.40534 -212.40534 -2.6836624e-07 2.4994086e-06 9.552083e-06 -1.285659e-05 -212.40534 0 1765400 -212.40534 -212.40534 -4.5871836e-10 -5.2039984e-10 8.8045466e-10 -1.7362099e-09 -212.40534 0 1765500 -212.40534 -212.40534 5.2694104e-10 -1.2456853e-09 1.7580336e-10 2.6507051e-09 -212.40534 0 1765503 -212.40534 -212.40534 -1.5327559e-09 -1.5775626e-09 -3.3001169e-09 2.7941183e-10 -212.40534 0 Loop time of 44.1808 on 1 procs for 1342 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40475286 -212.405343545 -212.405343545 Force two-norm initial, final = 0.314214 1.71516e-11 Force max component initial, final = 0.253535 1.03381e-11 Final line search alpha, max atom move = 1 1.03381e-11 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.228 | 40.228 | 40.228 | 0.0 | 91.05 Neigh | 1.3444 | 1.3444 | 1.3444 | 0.0 | 3.04 Comm | 0.73365 | 0.73365 | 0.73365 | 0.0 | 1.66 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.003016 | 0.003016 | 0.003016 | 0.0 | 0.01 Other | | 1.872 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1765503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765503 -212.35442 -212.35442 21.718066 -5.9266535 -46.431647 117.5125 -212.35442 0 1765600 -212.35564 -212.35564 -5.1931404 -1.0957077 -3.1444246 -11.339289 -212.35564 0 1765700 -212.35565 -212.35565 0.12992009 0.79035589 -0.083461954 -0.31713368 -212.35565 0 1765800 -212.35565 -212.35565 -0.15923163 -0.57171609 0.48510285 -0.39108163 -212.35565 0 1765900 -212.35565 -212.35565 -0.024423763 0.032743552 -0.23737693 0.13136209 -212.35565 0 1766000 -212.35565 -212.35565 0.059746705 0.07523698 0.22016407 -0.11616093 -212.35565 0 1766100 -212.35565 -212.35565 -0.00060481351 0.0079486287 -0.00055624491 -0.0092068243 -212.35565 0 1766200 -212.35565 -212.35565 -0.0050361669 0.0087957897 0.0032956132 -0.027199904 -212.35565 0 1766300 -212.35565 -212.35565 0.0051999181 0.0061131503 0.0052715737 0.0042150304 -212.35565 0 1766400 -212.35565 -212.35565 -4.3544313e-06 -2.596387e-05 1.8809891e-05 -5.9093154e-06 -212.35565 0 1766500 -212.35565 -212.35565 -7.9998844e-08 -6.3354555e-08 1.5901269e-06 -1.7667689e-06 -212.35565 0 1766600 -212.35565 -212.35565 2.385329e-07 2.6852704e-07 4.7625362e-07 -2.9181951e-08 -212.35565 0 1766655 -212.35565 -212.35565 2.0950395e-08 1.6533213e-08 3.554116e-08 1.0776811e-08 -212.35565 0 Loop time of 37.7044 on 1 procs for 1152 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.354419007 -212.355653509 -212.355653509 Force two-norm initial, final = 0.404208 1.30552e-10 Force max component initial, final = 0.368052 1.11348e-10 Final line search alpha, max atom move = 1 1.11348e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.836 | 34.836 | 34.836 | 0.0 | 92.39 Neigh | 0.88261 | 0.88261 | 0.88261 | 0.0 | 2.34 Comm | 0.48052 | 0.48052 | 0.48052 | 0.0 | 1.27 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.023158 | 0.023158 | 0.023158 | 0.0 | 0.06 Other | | 1.481 | | | 3.93 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: 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 = 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 : 1766655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766655 -212.2911 -212.2911 26.117468 -29.448483 -38.796196 146.59708 -212.2911 0 1766700 -212.29291 -212.29291 5.7017473 7.6806343 4.679919 4.7446887 -212.29291 0 1766800 -212.29299 -212.29299 -0.24266612 -1.0800919 -0.81144807 1.1635416 -212.29299 0 1766900 -212.293 -212.293 -0.0066686915 -0.14341328 -0.11521185 0.23861906 -212.293 0 1767000 -212.293 -212.293 0.083807273 0.063026398 0.11389036 0.074505059 -212.293 0 1767100 -212.293 -212.293 0.00078411654 -0.0065189301 0.0010055299 0.0078657497 -212.293 0 1767200 -212.293 -212.293 -0.013438799 -0.010918481 -0.012025782 -0.017372133 -212.293 0 1767300 -212.293 -212.293 -0.0020762853 -0.0011858934 -0.010867942 0.0058249792 -212.293 0 1767400 -212.293 -212.293 -0.001136147 -0.0055227558 -0.002365869 0.0044801838 -212.293 0 1767406 -212.293 -212.293 -0.0024547108 -0.0053276465 0.00052231956 -0.0025588055 -212.293 0 Loop time of 24.7382 on 1 procs for 751 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.29110035 -212.292996561 -212.292996561 Force two-norm initial, final = 0.494458 2.29976e-05 Force max component initial, final = 0.459212 1.66941e-05 Final line search alpha, max atom move = 1 1.66941e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.771 | 22.771 | 22.771 | 0.0 | 92.05 Neigh | 0.45001 | 0.45001 | 0.45001 | 0.0 | 1.82 Comm | 0.32258 | 0.32258 | 0.32258 | 0.0 | 1.30 Output | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.08 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.01 Other | | 1.172 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1767406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767406 -212.21889 -212.21889 33.071144 -46.192323 -30.392573 175.79833 -212.21889 0 1767500 -212.2214 -212.2214 3.0571192 0.6802307 3.9050103 4.5861167 -212.2214 0 1767600 -212.22144 -212.22144 0.11984414 0.57824357 0.11056795 -0.32927911 -212.22144 0 1767700 -212.22144 -212.22144 -0.066307221 0.11907478 -0.035800571 -0.28219588 -212.22144 0 1767800 -212.22144 -212.22144 -0.00068278233 -0.0090099976 0.011479865 -0.0045182144 -212.22144 0 1767900 -212.22144 -212.22144 -0.0057366379 -0.0076244421 -0.0043744288 -0.0052110429 -212.22144 0 1768000 -212.22144 -212.22144 0.0013917114 0.0013743749 0.001091708 0.0017090514 -212.22144 0 1768100 -212.22144 -212.22144 -6.3603488e-06 -7.971414e-06 -4.3687189e-06 -6.7409135e-06 -212.22144 0 1768200 -212.22144 -212.22144 1.8846602e-08 -6.5685918e-09 4.9363925e-08 1.3744474e-08 -212.22144 0 1768258 -212.22144 -212.22144 -2.873849e-10 -5.7869079e-10 1.2062509e-09 -1.4897148e-09 -212.22144 0 Loop time of 28.0452 on 1 procs for 852 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.218887932 -212.221436354 -212.221436354 Force two-norm initial, final = 0.589247 1.38119e-11 Force max component initial, final = 0.550782 4.66619e-12 Final line search alpha, max atom move = 1 4.66619e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.561 | 25.561 | 25.561 | 0.0 | 91.14 Neigh | 0.98295 | 0.98295 | 0.98295 | 0.0 | 3.50 Comm | 0.42012 | 0.42012 | 0.42012 | 0.0 | 1.50 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 1.079 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 91 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 : 1768258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768258 -212.14227 -212.14227 35.108567 -59.377693 -23.509578 188.21297 -212.14227 0 1768300 -212.145 -212.145 1.6486229 0.85408845 0.68088921 3.4108911 -212.145 0 1768400 -212.14514 -212.14514 -0.40595589 -0.21252875 -1.1359809 0.13064202 -212.14514 0 1768500 -212.14514 -212.14514 -0.31612754 -0.49915765 0.12849271 -0.57771769 -212.14514 0 1768600 -212.14514 -212.14514 0.0065358733 0.049613277 -0.058339672 0.028334015 -212.14514 0 1768700 -212.14514 -212.14514 -0.010407824 -0.0040409805 0.0044845101 -0.031667002 -212.14514 0 1768800 -212.14514 -212.14514 -0.00079476169 0.00052742733 0.0037568705 -0.0066685829 -212.14514 0 1768807 -212.14514 -212.14514 0.00081939662 0.0016444178 0.00028178429 0.00053198777 -212.14514 0 Loop time of 18.4381 on 1 procs for 549 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.142270735 -212.145137732 -212.145137732 Force two-norm initial, final = 0.635506 6.12218e-06 Force max component initial, final = 0.589812 5.15579e-06 Final line search alpha, max atom move = 1 5.15579e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.606 | 16.606 | 16.606 | 0.0 | 90.06 Neigh | 0.8392 | 0.8392 | 0.8392 | 0.0 | 4.55 Comm | 0.27334 | 0.27334 | 0.27334 | 0.0 | 1.48 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.017527 | 0.017527 | 0.017527 | 0.0 | 0.10 Other | | 0.7015 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1768807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768807 -212.06519 -212.06519 34.237839 -71.64605 -16.660726 191.02029 -212.06519 0 1768900 -212.06802 -212.06802 1.3078397 0.68773361 2.6348678 0.60091769 -212.06802 0 1769000 -212.06808 -212.06808 0.38212434 0.50439983 -0.1175418 0.759515 -212.06808 0 1769100 -212.06808 -212.06808 0.13594186 -0.091695298 0.2156659 0.28385498 -212.06808 0 1769200 -212.06808 -212.06808 0.090246357 0.21960778 -0.21860879 0.26974008 -212.06808 0 1769300 -212.06808 -212.06808 -0.012018061 0.008156715 -0.0020841979 -0.042126699 -212.06808 0 1769400 -212.06808 -212.06808 0.0024451965 0.002086914 0.0025209854 0.0027276901 -212.06808 0 1769500 -212.06808 -212.06808 -0.0035670681 -0.0021781218 -0.0053259042 -0.0031971783 -212.06808 0 1769600 -212.06808 -212.06808 1.7989624e-07 3.3750771e-07 6.0804056e-07 -4.0585954e-07 -212.06808 0 1769700 -212.06808 -212.06808 -1.8686972e-08 -1.0417084e-06 -1.7809223e-06 2.7665698e-06 -212.06808 0 1769773 -212.06808 -212.06808 -3.2342568e-07 -2.5357132e-07 -2.2941474e-07 -4.8729099e-07 -212.06808 0 Loop time of 31.8983 on 1 procs for 966 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.065191216 -212.06807984 -212.06807984 Force two-norm initial, final = 0.654229 2.49031e-09 Force max component initial, final = 0.59876 1.52709e-09 Final line search alpha, max atom move = 1 1.52709e-09 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.006 | 29.006 | 29.006 | 0.0 | 90.93 Neigh | 0.99311 | 0.99311 | 0.99311 | 0.0 | 3.11 Comm | 0.55761 | 0.55761 | 0.55761 | 0.0 | 1.75 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.06 Modify | 0.022561 | 0.022561 | 0.022561 | 0.0 | 0.07 Other | | 1.299 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1769773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769773 -211.99124 -211.99124 32.420853 -77.870222 -10.799748 185.93253 -211.99124 0 1769800 -211.99367 -211.99367 -3.5389569 -6.6699942 -2.6305585 -1.3163179 -211.99367 0 1769900 -211.99388 -211.99388 0.78700319 2.4379444 -0.45654454 0.37960973 -211.99388 0 1770000 -211.99389 -211.99389 -0.54497299 -0.35661674 -1.0126678 -0.26563443 -211.99389 0 1770100 -211.9939 -211.9939 0.88928115 0.65161813 1.2940652 0.72216007 -211.9939 0 1770200 -211.9939 -211.9939 0.072663518 0.021777586 0.14298104 0.053231923 -211.9939 0 1770300 -211.9939 -211.9939 -0.015670465 -0.10773722 0.076650592 -0.015924762 -211.9939 0 1770400 -211.9939 -211.9939 -0.0046264842 0.014446391 0.015159295 -0.043485139 -211.9939 0 1770500 -211.9939 -211.9939 -0.0003621862 0.00016892916 0.0002687957 -0.0015242835 -211.9939 0 1770509 -211.9939 -211.9939 0.0013307246 0.0021129844 0.00062713589 0.0012520537 -211.9939 0 Loop time of 24.1033 on 1 procs for 736 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.991236013 -211.993903896 -211.993903896 Force two-norm initial, final = 0.64484 1.01994e-05 Force max component initial, final = 0.582958 6.6284e-06 Final line search alpha, max atom move = 1 6.6284e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.26 | 22.26 | 22.26 | 0.0 | 92.35 Neigh | 0.62889 | 0.62889 | 0.62889 | 0.0 | 2.61 Comm | 0.38994 | 0.38994 | 0.38994 | 0.0 | 1.62 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.09 Other | | 0.8022 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1770509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770509 -211.9234 -211.9234 29.109271 -75.276284 -9.4388416 172.04294 -211.9234 0 1770600 -211.92558 -211.92558 -4.2257335 -3.7432683 -2.4986585 -6.4352736 -211.92558 0 1770700 -211.92563 -211.92563 0.79886262 1.1469126 1.3227554 -0.073080205 -211.92563 0 1770800 -211.92563 -211.92563 0.024255452 -0.007391587 0.077629912 0.0025280298 -211.92563 0 1770900 -211.92563 -211.92563 0.032256718 0.0088641346 0.003947805 0.083958213 -211.92563 0 1771000 -211.92563 -211.92563 -0.0032306884 -0.0029095908 -0.0054026929 -0.0013797815 -211.92563 0 1771100 -211.92563 -211.92563 0.0016407435 0.0067220815 0.001460868 -0.0032607189 -211.92563 0 1771200 -211.92563 -211.92563 -0.0016589533 -0.0014049438 -0.0042313421 0.00065942592 -211.92563 0 1771300 -211.92563 -211.92563 0.00055589773 0.00048529136 -0.00090235174 0.0020847536 -211.92563 0 1771398 -211.92563 -211.92563 0.00064377855 0.00017906673 0.0005121814 0.0012400875 -211.92563 0 Loop time of 29.3608 on 1 procs for 889 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.923399493 -211.925631287 -211.925631287 Force two-norm initial, final = 0.600518 4.70931e-06 Force max component initial, final = 0.539546 3.88835e-06 Final line search alpha, max atom move = 1 3.88835e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.691 | 26.691 | 26.691 | 0.0 | 90.91 Neigh | 0.95001 | 0.95001 | 0.95001 | 0.0 | 3.24 Comm | 0.42716 | 0.42716 | 0.42716 | 0.0 | 1.45 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.043064 | 0.043064 | 0.043064 | 0.0 | 0.15 Other | | 1.249 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1771398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771398 -211.86383 -211.86383 27.031449 -67.488402 -6.0667169 154.64947 -211.86383 0 1771400 -211.864 -211.864 16.214112 25.003802 20.979759 2.658774 -211.864 0 1771500 -211.86553 -211.86553 1.5968342 0.12655072 5.0661839 -0.40223198 -211.86553 0 1771600 -211.86556 -211.86556 -1.896274 -2.5220758 -2.1586431 -1.0081032 -211.86556 0 1771700 -211.86558 -211.86558 0.13448851 0.081656169 -0.004548947 0.32635831 -211.86558 0 1771800 -211.86558 -211.86558 -0.041527275 -0.039293161 -0.060372794 -0.024915871 -211.86558 0 1771900 -211.86558 -211.86558 -0.0072347587 -0.0080390187 -0.015927876 0.0022626183 -211.86558 0 1772000 -211.86558 -211.86558 -0.011889507 0.025766459 -0.021587005 -0.039847974 -211.86558 0 1772100 -211.86558 -211.86558 0.0095699125 0.0040414174 0.015778773 0.0088895473 -211.86558 0 1772200 -211.86558 -211.86558 0.0044912987 0.0038477123 0.0071551486 0.0024710351 -211.86558 0 1772300 -211.86558 -211.86558 5.2862835e-06 6.1739379e-05 -8.4623182e-05 3.8742654e-05 -211.86558 0 1772362 -211.86558 -211.86558 0.00042213507 0.00039324365 6.3606437e-05 0.00080955511 -211.86558 0 Loop time of 31.6207 on 1 procs for 964 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 = -211.863834116 -211.865578551 -211.865578551 Force two-norm initial, final = 0.538979 2.86539e-06 Force max component initial, final = 0.485106 2.53907e-06 Final line search alpha, max atom move = 1 2.53907e-06 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.187 | 29.187 | 29.187 | 0.0 | 92.30 Neigh | 0.828 | 0.828 | 0.828 | 0.0 | 2.62 Comm | 0.44566 | 0.44566 | 0.44566 | 0.0 | 1.41 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.01 Other | | 1.157 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1772362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772362 -211.81439 -211.81439 23.197694 -55.435062 -4.2665303 129.29467 -211.81439 0 1772400 -211.81552 -211.81552 2.927836 -7.2530813 3.2913944 12.745195 -211.81552 0 1772500 -211.8156 -211.8156 0.038259478 1.3830691 -0.25018575 -1.0181049 -211.8156 0 1772600 -211.8156 -211.8156 0.082780333 0.056941174 0.11918256 0.072217265 -211.8156 0 1772700 -211.8156 -211.8156 0.0042157995 0.0066406941 -0.01002914 0.016035845 -211.8156 0 1772800 -211.8156 -211.8156 4.2369106e-06 -5.3019819e-05 6.1858571e-05 3.8719797e-06 -211.8156 0 1772900 -211.8156 -211.8156 4.8633302e-07 8.552271e-08 8.8734826e-07 4.861281e-07 -211.8156 0 1773000 -211.8156 -211.8156 -1.0170446e-08 -1.5907602e-08 -1.9866747e-08 5.2630105e-09 -211.8156 0 1773037 -211.8156 -211.8156 -4.695003e-09 -1.7539792e-08 -2.1070079e-08 2.4524862e-08 -211.8156 0 Loop time of 21.6986 on 1 procs for 675 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 = -211.814386118 -211.815599624 -211.815599624 Force two-norm initial, final = 0.449328 1.15629e-10 Force max component initial, final = 0.405661 7.69382e-11 Final line search alpha, max atom move = 1 7.69382e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.164 | 20.164 | 20.164 | 0.0 | 92.93 Neigh | 0.42032 | 0.42032 | 0.42032 | 0.0 | 1.94 Comm | 0.259 | 0.259 | 0.259 | 0.0 | 1.19 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.01 Other | | 0.8538 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1773037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773037 -211.77628 -211.77628 20.226032 -40.278895 -0.94448763 101.90148 -211.77628 0 1773100 -211.77699 -211.77699 -0.62609217 2.2959743 -1.9310067 -2.2432442 -211.77699 0 1773200 -211.77701 -211.77701 -0.38256323 -1.0287477 -0.49868777 0.37974578 -211.77701 0 1773300 -211.77701 -211.77701 -0.18981638 -0.30474208 -0.11087823 -0.15382883 -211.77701 0 1773400 -211.77701 -211.77701 -0.00067984235 -0.017708605 0.037391727 -0.021722649 -211.77701 0 1773500 -211.77701 -211.77701 0.02403078 -0.0184594 0.042646981 0.04790476 -211.77701 0 1773600 -211.77701 -211.77701 0.010277593 0.0092589171 0.010492563 0.011081298 -211.77701 0 1773700 -211.77701 -211.77701 2.0571965e-05 -0.00046938732 0.00052219466 8.9085475e-06 -211.77701 0 1773800 -211.77701 -211.77701 5.2062637e-08 2.2578157e-07 1.686167e-07 -2.3821036e-07 -211.77701 0 1773900 -211.77701 -211.77701 -1.6268046e-08 4.2521993e-09 -4.6104939e-08 -6.9513998e-09 -211.77701 0 1773972 -211.77701 -211.77701 -6.3866739e-10 -5.3393655e-10 -4.6898713e-10 -9.1307848e-10 -211.77701 0 Loop time of 28.7884 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.776281681 -211.777013831 -211.777013831 Force two-norm initial, final = 0.349851 4.07854e-12 Force max component initial, final = 0.319775 2.86512e-12 Final line search alpha, max atom move = 1 2.86512e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.591 | 26.591 | 26.591 | 0.0 | 92.37 Neigh | 0.43924 | 0.43924 | 0.43924 | 0.0 | 1.53 Comm | 0.4525 | 0.4525 | 0.4525 | 0.0 | 1.57 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.022456 | 0.022456 | 0.022456 | 0.0 | 0.08 Other | | 1.283 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1773972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773972 -211.75032 -211.75032 11.401634 -31.406071 -1.660216 67.271187 -211.75032 0 1774000 -211.75064 -211.75064 -0.38789309 0.17774593 -0.69802404 -0.64340115 -211.75064 0 1774100 -211.75066 -211.75066 -0.49036667 -1.2918699 0.24930361 -0.42853376 -211.75066 0 1774200 -211.75066 -211.75066 -0.27593687 -0.21100426 0.093574757 -0.71038109 -211.75066 0 1774300 -211.75066 -211.75066 -0.13247174 0.097548394 -0.27225865 -0.22270495 -211.75066 0 1774400 -211.75066 -211.75066 -0.019086742 0.23112319 -0.11717101 -0.17121241 -211.75066 0 1774500 -211.75066 -211.75066 -0.0067895945 -0.0046618348 -0.017427285 0.0017203365 -211.75066 0 1774600 -211.75066 -211.75066 0.00068828425 -0.00050642926 0.00013263555 0.0024386465 -211.75066 0 1774700 -211.75066 -211.75066 7.7480184e-07 -5.7940647e-05 4.9511937e-05 1.0753116e-05 -211.75066 0 1774764 -211.75066 -211.75066 -1.2624127e-09 -1.2582377e-08 5.376704e-09 3.4184347e-09 -211.75066 0 Loop time of 24.3479 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.750323646 -211.750659532 -211.750659532 Force two-norm initial, final = 0.237183 5.62956e-10 Force max component initial, final = 0.211136 9.64992e-11 Final line search alpha, max atom move = 0.5 4.82496e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.703 | 22.703 | 22.703 | 0.0 | 93.25 Neigh | 0.19469 | 0.19469 | 0.19469 | 0.0 | 0.80 Comm | 0.33344 | 0.33344 | 0.33344 | 0.0 | 1.37 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.01 Other | | 1.114 | | | 4.58 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: 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774764 -211.73697 -211.73697 3.9172913 -17.874948 -1.7991407 31.425963 -211.73697 0 1774800 -211.73705 -211.73705 -0.8395263 1.4669964 -1.2475074 -2.7380678 -211.73705 0 1774900 -211.73706 -211.73706 0.00055304116 0.59070065 -0.09411394 -0.49492759 -211.73706 0 1775000 -211.73706 -211.73706 0.072692353 0.43934199 0.049299975 -0.27056491 -211.73706 0 1775100 -211.73706 -211.73706 0.019605732 0.029602732 0.063383011 -0.034168548 -211.73706 0 1775200 -211.73706 -211.73706 -0.0030179037 -0.0075398164 -0.0032424097 0.0017285149 -211.73706 0 1775300 -211.73706 -211.73706 -8.3779349e-05 -1.4518897e-05 0.00048410982 -0.00072092896 -211.73706 0 1775400 -211.73706 -211.73706 -6.4940409e-06 -5.4458319e-05 1.8457997e-05 1.65182e-05 -211.73706 0 1775500 -211.73706 -211.73706 -7.6573697e-08 -2.1753635e-05 1.2855064e-05 8.6688499e-06 -211.73706 0 1775600 -211.73706 -211.73706 -8.5323293e-10 8.9974425e-10 -2.1468518e-09 -1.3125912e-09 -211.73706 0 1775700 -211.73706 -211.73706 -5.6805138e-10 -8.4301518e-10 -5.1905673e-10 -3.4208222e-10 -211.73706 0 1775800 -211.73706 -211.73706 -1.3348377e-09 -6.8485564e-10 -1.073128e-09 -2.2465293e-09 -211.73706 0 1775864 -211.73706 -211.73706 2.0234296e-10 1.9564788e-10 1.2127924e-10 2.9010177e-10 -211.73706 0 Loop time of 33.5301 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.736968796 -211.737057071 -211.737057071 Force two-norm initial, final = 0.115948 1.47348e-12 Force max component initial, final = 0.0986424 9.10566e-13 Final line search alpha, max atom move = 1 9.10566e-13 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.577 | 31.577 | 31.577 | 0.0 | 94.18 Neigh | 0.17787 | 0.17787 | 0.17787 | 0.0 | 0.53 Comm | 0.46349 | 0.46349 | 0.46349 | 0.0 | 1.38 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0023599 | 0.0023599 | 0.0023599 | 0.0 | 0.01 Other | | 1.309 | | | 3.90 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: 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 = 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 : 1775864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775864 -211.73647 -211.73647 -1.7032919 -3.3197217 -1.8214246 0.031270394 -211.73647 0 1775900 -211.73647 -211.73647 -0.017249015 0.039297525 0.0026634838 -0.093708052 -211.73647 0 1776000 -211.73647 -211.73647 0.080930589 0.11953099 -0.1048403 0.22810107 -211.73647 0 1776100 -211.73647 -211.73647 -0.0097199001 -0.02422503 -0.030823884 0.025889214 -211.73647 0 1776200 -211.73647 -211.73647 0.00084725632 0.013777551 -0.0006906552 -0.010545127 -211.73647 0 1776300 -211.73647 -211.73647 0.0059871363 -0.0013635226 0.011938054 0.0073868773 -211.73647 0 1776400 -211.73647 -211.73647 1.5093426e-05 6.0270663e-06 1.0357014e-05 2.8896197e-05 -211.73647 0 1776500 -211.73647 -211.73647 6.55981e-06 4.0601475e-06 -3.2686873e-07 1.5946151e-05 -211.73647 0 1776600 -211.73647 -211.73647 6.6137031e-08 -7.7310115e-09 1.3525632e-07 7.0885782e-08 -211.73647 0 1776612 -211.73647 -211.73647 2.2485329e-08 3.271714e-08 1.0116264e-07 -6.6423796e-08 -211.73647 0 Loop time of 22.665 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.736466914 -211.736472726 -211.736472726 Force two-norm initial, final = 0.0133269 5.39e-10 Force max component initial, final = 0.0104206 3.17547e-10 Final line search alpha, max atom move = 1 3.17547e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 93.64 Neigh | 0.046361 | 0.046361 | 0.046361 | 0.0 | 0.20 Comm | 0.31347 | 0.31347 | 0.31347 | 0.0 | 1.38 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.01 Other | | 1.079 | | | 4.76 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: 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 = 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 : 1776612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776612 -211.7489 -211.7489 -5.7806575 12.660822 0.1381161 -30.140911 -211.7489 0 1776700 -211.74898 -211.74898 0.013768355 0.059005709 0.068263778 -0.085964421 -211.74898 0 1776800 -211.74898 -211.74898 -0.082168255 -0.099482727 -0.14650876 -0.00051328183 -211.74898 0 1776900 -211.74898 -211.74898 0.0063643863 0.031942133 0.012090147 -0.024939121 -211.74898 0 1777000 -211.74898 -211.74898 0.0059013095 0.023260109 -0.019999361 0.01444318 -211.74898 0 1777100 -211.74898 -211.74898 0.00030254448 0.00046361545 0.00014287221 0.00030114578 -211.74898 0 1777179 -211.74898 -211.74898 -0.00011816263 -9.5612837e-05 -9.2757443e-05 -0.00016611761 -211.74898 0 Loop time of 17.3208 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.748902752 -211.7489777 -211.7489777 Force two-norm initial, final = 0.104729 6.83671e-07 Force max component initial, final = 0.0946114 5.21448e-07 Final line search alpha, max atom move = 1 5.21448e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.206 | 16.206 | 16.206 | 0.0 | 93.56 Neigh | 0.13575 | 0.13575 | 0.13575 | 0.0 | 0.78 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.73 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.01 Other | | 0.8514 | | | 4.92 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: 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 = 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 : 1777179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777179 -211.7739 -211.7739 -10.689396 28.705699 1.996274 -62.770161 -211.7739 0 1777200 -211.77417 -211.77417 -1.8542841 1.8207578 -6.8499237 -0.53368635 -211.77417 0 1777300 -211.7742 -211.7742 -0.069839762 0.60056038 -0.58591505 -0.22416461 -211.7742 0 1777400 -211.7742 -211.7742 -0.10245612 -0.15243069 -0.45464398 0.29970631 -211.7742 0 1777500 -211.7742 -211.7742 0.013927513 -0.11795943 0.19056633 -0.03082436 -211.7742 0 1777600 -211.7742 -211.7742 0.043153198 0.026779668 0.062882959 0.039796967 -211.7742 0 1777700 -211.7742 -211.7742 0.0025971304 0.0061415977 0.001939255 -0.00028946155 -211.7742 0 1777800 -211.7742 -211.7742 0.0021905376 0.0035511025 -0.0016752226 0.0046957329 -211.7742 0 1777900 -211.7742 -211.7742 1.8134003e-05 8.9273517e-07 4.3665944e-05 9.8433289e-06 -211.7742 0 1777952 -211.7742 -211.7742 -8.2646759e-08 -4.969205e-07 1.9449253e-07 5.4487698e-08 -211.7742 0 Loop time of 23.6903 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.773901981 -211.774204004 -211.774204004 Force two-norm initial, final = 0.220552 1.78031e-08 Force max component initial, final = 0.197024 4.01302e-09 Final line search alpha, max atom move = 0.5 2.00651e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.9 | 21.9 | 21.9 | 0.0 | 92.44 Neigh | 0.37741 | 0.37741 | 0.37741 | 0.0 | 1.59 Comm | 0.35514 | 0.35514 | 0.35514 | 0.0 | 1.50 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.01 Other | | 1.055 | | | 4.45 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: 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 = 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 : 1777952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777952 -211.81097 -211.81097 -16.420083 40.732045 2.9408035 -92.933098 -211.81097 0 1778000 -211.81159 -211.81159 0.38635564 -0.30079499 0.57943481 0.8804271 -211.81159 0 1778100 -211.81163 -211.81163 0.29726447 0.502006 -0.24283283 0.63262023 -211.81163 0 1778200 -211.81163 -211.81163 -0.25983873 0.25389932 -0.67286438 -0.36055113 -211.81163 0 1778300 -211.81163 -211.81163 -0.10274084 0.26636286 -0.22384434 -0.35074103 -211.81163 0 1778400 -211.81163 -211.81163 0.0015751112 -0.0055267578 -0.0030389918 0.013291083 -211.81163 0 1778500 -211.81163 -211.81163 0.010251606 0.0093142339 0.023147931 -0.001707348 -211.81163 0 1778600 -211.81163 -211.81163 0.005186463 0.026844175 0.0077503365 -0.019035122 -211.81163 0 1778700 -211.81163 -211.81163 1.0917418e-06 -0.00016347328 0.00017640084 -9.6523287e-06 -211.81163 0 1778750 -211.81163 -211.81163 -1.9312451e-07 -6.79795e-07 3.2417088e-07 -2.237494e-07 -211.81163 0 Loop time of 24.5526 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.810969201 -211.811630063 -211.811630063 Force two-norm initial, final = 0.324204 1.95283e-08 Force max component initial, final = 0.291673 3.83247e-09 Final line search alpha, max atom move = 0.5 1.91624e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.798 | 22.798 | 22.798 | 0.0 | 92.86 Neigh | 0.38089 | 0.38089 | 0.38089 | 0.0 | 1.55 Comm | 0.35477 | 0.35477 | 0.35477 | 0.0 | 1.44 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.01 Other | | 1.016 | | | 4.14 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: 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 = 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 : 1778750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778750 -211.85937 -211.85937 -20.58319 52.300296 5.9016998 -119.95157 -211.85937 0 1778800 -211.86042 -211.86042 -0.25465768 -1.6565205 -2.9919556 3.8845031 -211.86042 0 1778900 -211.86048 -211.86048 0.024070636 0.095770179 -1.5588202 1.535262 -211.86048 0 1779000 -211.86048 -211.86048 0.21867836 -0.092284323 0.72152702 0.026792401 -211.86048 0 1779100 -211.86048 -211.86048 0.15541131 0.44327632 -0.22228305 0.24524065 -211.86048 0 1779200 -211.86048 -211.86048 0.0082812311 0.071527586 0.0093340903 -0.056017984 -211.86048 0 1779300 -211.86048 -211.86048 0.015815264 0.013513545 0.020507661 0.013424587 -211.86048 0 1779400 -211.86048 -211.86048 0.0012549574 0.0013194538 0.0011667712 0.0012786472 -211.86048 0 1779500 -211.86048 -211.86048 -0.00041311426 -0.00042995291 -0.00045622472 -0.00035316516 -211.86048 0 1779525 -211.86048 -211.86048 -4.8864709e-05 -4.6170407e-05 -2.5295647e-05 -7.5128073e-05 -211.86048 0 Loop time of 24.2084 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.859372657 -211.860483529 -211.860483529 Force two-norm initial, final = 0.41834 5.03645e-07 Force max component initial, final = 0.376417 2.35783e-07 Final line search alpha, max atom move = 0.5 1.17892e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.306 | 22.306 | 22.306 | 0.0 | 92.14 Neigh | 0.56958 | 0.56958 | 0.56958 | 0.0 | 2.35 Comm | 0.35143 | 0.35143 | 0.35143 | 0.0 | 1.45 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.01 Other | | 0.9794 | | | 4.05 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: 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 = 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 : 1779525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779525 -211.91787 -211.91787 -24.042211 64.237561 7.2153745 -143.57957 -211.91787 0 1779600 -211.91946 -211.91946 0.45287315 -1.4720117 1.0422585 1.7883727 -211.91946 0 1779700 -211.91947 -211.91947 0.16414907 -0.48224514 0.33235567 0.64233667 -211.91947 0 1779800 -211.91948 -211.91948 -0.38758346 -0.64111814 0.15936036 -0.68099261 -211.91948 0 1779900 -211.91948 -211.91948 -0.082254747 -0.15380824 -0.04630193 -0.046654069 -211.91948 0 1780000 -211.91948 -211.91948 0.098415995 0.10604065 0.028053447 0.16115388 -211.91948 0 1780100 -211.91948 -211.91948 -0.0072822996 -0.018306364 -0.044815866 0.041275331 -211.91948 0 1780200 -211.91948 -211.91948 -0.011549414 0.012766605 -0.00079473762 -0.046620108 -211.91948 0 1780300 -211.91948 -211.91948 0.00071008539 0.0077097254 -0.0053192193 -0.00026024995 -211.91948 0 1780400 -211.91948 -211.91948 0.0023863196 0.0051060273 -0.0011752623 0.0032281938 -211.91948 0 1780424 -211.91948 -211.91948 0.007100527 0.0098440223 0.012769656 -0.0013120974 -211.91948 0 Loop time of 27.7579 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.917869974 -211.919481155 -211.919481155 Force two-norm initial, final = 0.502739 5.4728e-05 Force max component initial, final = 0.450484 4.00596e-05 Final line search alpha, max atom move = 1 4.00596e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.427 | 25.427 | 25.427 | 0.0 | 91.60 Neigh | 0.65633 | 0.65633 | 0.65633 | 0.0 | 2.36 Comm | 0.37271 | 0.37271 | 0.37271 | 0.0 | 1.34 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.01 Other | | 1.299 | | | 4.68 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: 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 = 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 : 1780424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780424 -211.98485 -211.98485 -26.688432 68.268213 10.853206 -159.18672 -211.98485 0 1780500 -211.98687 -211.98687 2.5874752 6.0144156 0.10180606 1.646204 -211.98687 0 1780600 -211.98692 -211.98692 -0.32554623 0.4837215 0.14679741 -1.6071576 -211.98692 0 1780700 -211.98693 -211.98693 0.058589928 0.33440641 0.23915771 -0.39779434 -211.98693 0 1780800 -211.98693 -211.98693 0.01872128 -0.056185504 0.040436452 0.071912892 -211.98693 0 1780900 -211.98693 -211.98693 0.047637696 0.059591635 0.051868802 0.031452652 -211.98693 0 1781000 -211.98693 -211.98693 0.033990568 0.14482656 -0.0071609573 -0.035693895 -211.98693 0 1781100 -211.98693 -211.98693 0.033617479 0.045620125 0.027012129 0.028220183 -211.98693 0 1781105 -211.98693 -211.98693 -0.0057343379 -0.0033188371 -0.0054298289 -0.0084543476 -211.98693 0 Loop time of 21.624 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 = -211.984847728 -211.986928462 -211.986928462 Force two-norm initial, final = 0.554525 4.42813e-05 Force max component initial, final = 0.499348 2.65248e-05 Final line search alpha, max atom move = 1 2.65248e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.319 | 19.319 | 19.319 | 0.0 | 89.34 Neigh | 0.87413 | 0.87413 | 0.87413 | 0.0 | 4.04 Comm | 0.41316 | 0.41316 | 0.41316 | 0.0 | 1.91 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.01 Other | | 1.016 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1781105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781105 -212.058 -212.058 -30.56873 70.640219 13.005257 -175.35167 -212.058 0 1781200 -212.06048 -212.06048 1.7418908 3.1973686 -1.0336064 3.0619102 -212.06048 0 1781300 -212.0605 -212.0605 -0.079046089 -0.061112807 -0.17537368 -0.0006517846 -212.0605 0 1781400 -212.0605 -212.0605 -0.00079598184 -0.01475106 0.0038137637 0.0085493511 -212.0605 0 1781500 -212.0605 -212.0605 0.099031054 0.19365524 0.01915428 0.084283647 -212.0605 0 1781600 -212.0605 -212.0605 -0.0046642153 0.026623935 0.00059712851 -0.04121371 -212.0605 0 1781700 -212.0605 -212.0605 -0.00065046862 -0.00095299506 -0.00031778366 -0.00068062713 -212.0605 0 1781731 -212.0605 -212.0605 0.004670303 0.0052765618 0.005849485 0.0028848623 -212.0605 0 Loop time of 19.7175 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.057997415 -212.060501948 -212.060501948 Force two-norm initial, final = 0.605192 2.68288e-05 Force max component initial, final = 0.549933 1.83417e-05 Final line search alpha, max atom move = 1 1.83417e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.991 | 17.991 | 17.991 | 0.0 | 91.25 Neigh | 0.60029 | 0.60029 | 0.60029 | 0.0 | 3.04 Comm | 0.26341 | 0.26341 | 0.26341 | 0.0 | 1.34 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.01 Other | | 0.8607 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1781731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781731 -212.13455 -212.13455 -31.604012 67.90433 16.197871 -178.91424 -212.13455 0 1781800 -212.1372 -212.1372 0.29039488 0.48663411 0.38546781 -0.00091728413 -212.1372 0 1781900 -212.13728 -212.13728 -0.28286548 -0.52703365 0.6431962 -0.96475898 -212.13728 0 1782000 -212.13728 -212.13728 0.12328219 -0.11403384 -0.012649283 0.4965297 -212.13728 0 1782100 -212.13729 -212.13729 -0.22956694 -0.15305543 -0.3082012 -0.22744418 -212.13729 0 1782200 -212.13729 -212.13729 0.032198025 0.028421852 0.021068808 0.047103413 -212.13729 0 1782300 -212.13729 -212.13729 0.026199342 -0.025118936 0.013882029 0.089834934 -212.13729 0 1782400 -212.13729 -212.13729 -0.027583242 -0.060349803 -0.030785313 0.0083853892 -212.13729 0 1782500 -212.13729 -212.13729 0.014050971 0.025053618 0.020555168 -0.0034558719 -212.13729 0 1782600 -212.13729 -212.13729 7.0344143e-06 5.9327425e-06 -5.6187775e-06 2.0789278e-05 -212.13729 0 1782687 -212.13729 -212.13729 -2.5883948e-07 5.6274274e-08 -3.7284677e-07 -4.5994595e-07 -212.13729 0 Loop time of 29.8572 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.134554232 -212.137286623 -212.137286623 Force two-norm initial, final = 0.613769 2.02469e-08 Force max component initial, final = 0.560968 4.74277e-09 Final line search alpha, max atom move = 1 4.74277e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.457 | 27.457 | 27.457 | 0.0 | 91.96 Neigh | 0.78197 | 0.78197 | 0.78197 | 0.0 | 2.62 Comm | 0.4494 | 0.4494 | 0.4494 | 0.0 | 1.51 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0021484 | 0.0021484 | 0.0021484 | 0.0 | 0.01 Other | | 1.167 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1782687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782687 -212.211 -212.211 -31.554181 60.172942 21.226784 -176.06227 -212.211 0 1782700 -212.21311 -212.21311 -0.96269066 -9.3680036 -2.5211003 9.0010319 -212.21311 0 1782800 -212.21369 -212.21369 0.069949744 -2.598284 2.4854715 0.32266169 -212.21369 0 1782900 -212.21371 -212.21371 -0.1043465 0.032545449 -2.1059537 1.7603688 -212.21371 0 1783000 -212.21373 -212.21373 -0.62414846 -0.47186348 -1.0248969 -0.37568496 -212.21373 0 1783100 -212.21373 -212.21373 0.065751653 0.078051256 0.12938817 -0.010184469 -212.21373 0 1783200 -212.21373 -212.21373 -0.0042534233 -0.071879722 0.0011564631 0.057962989 -212.21373 0 1783300 -212.21373 -212.21373 0.017139349 0.019672042 0.0093806826 0.022365322 -212.21373 0 1783400 -212.21373 -212.21373 -0.00035126819 -0.00075500697 -0.0022662939 0.0019674963 -212.21373 0 1783500 -212.21373 -212.21373 -1.226562e-05 -2.2183306e-07 -5.227743e-05 1.5702402e-05 -212.21373 0 1783518 -212.21373 -212.21373 -0.00011124628 -8.5928942e-05 -0.00012778978 -0.00012002013 -212.21373 0 Loop time of 26.4498 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.210999877 -212.213728517 -212.213728517 Force two-norm initial, final = 0.598724 6.43072e-07 Force max component initial, final = 0.55189 4.00486e-07 Final line search alpha, max atom move = 1 4.00486e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.072 | 24.072 | 24.072 | 0.0 | 91.01 Neigh | 0.93503 | 0.93503 | 0.93503 | 0.0 | 3.54 Comm | 0.3704 | 0.3704 | 0.3704 | 0.0 | 1.40 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.08 Other | | 1.05 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 146 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 : 1783518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783518 -212.28336 -212.28336 -30.280962 45.988298 26.988317 -163.8195 -212.28336 0 1783600 -212.28573 -212.28573 -0.82746558 -2.6077057 0.84806596 -0.72275701 -212.28573 0 1783700 -212.28579 -212.28579 0.022035382 0.089515 0.020707203 -0.044116057 -212.28579 0 1783800 -212.28579 -212.28579 -0.089155173 -0.66870366 -0.10260921 0.50384734 -212.28579 0 1783900 -212.28579 -212.28579 0.17465665 0.14793455 0.18311911 0.1929163 -212.28579 0 1784000 -212.28579 -212.28579 -0.015053238 -0.036883677 0.017359919 -0.025635954 -212.28579 0 1784100 -212.28579 -212.28579 0.013273348 0.0138202 -0.01681734 0.042817184 -212.28579 0 1784200 -212.28579 -212.28579 -0.0012070681 -0.00031523728 -0.0011333814 -0.0021725856 -212.28579 0 1784300 -212.28579 -212.28579 5.8845358e-05 0.0025553559 -0.0025207841 0.00014196424 -212.28579 0 1784400 -212.28579 -212.28579 7.5534963e-09 -1.9511273e-07 -1.3487019e-07 3.526434e-07 -212.28579 0 1784500 -212.28579 -212.28579 6.1842114e-08 7.6184161e-08 6.4248157e-08 4.5094024e-08 -212.28579 0 1784513 -212.28579 -212.28579 -1.6476762e-09 2.5580232e-09 -4.334211e-09 -3.1668407e-09 -212.28579 0 Loop time of 31.4721 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 = -212.283361521 -212.285793265 -212.285793265 Force two-norm initial, final = 0.551173 3.78288e-11 Force max component initial, final = 0.513389 1.35794e-11 Final line search alpha, max atom move = 1 1.35794e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.346 | 28.346 | 28.346 | 0.0 | 90.07 Neigh | 1.2192 | 1.2192 | 1.2192 | 0.0 | 3.87 Comm | 0.56573 | 0.56573 | 0.56573 | 0.0 | 1.80 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.07 Other | | 1.318 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1784513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784513 -212.3474 -212.3474 -25.819977 29.445615 35.493709 -142.39926 -212.3474 0 1784600 -212.34923 -212.34923 -1.6197092 -3.3569362 -4.505212 3.0030206 -212.34923 0 1784700 -212.34928 -212.34928 -5.9235469 -7.1305386 -5.4411751 -5.1989271 -212.34928 0 1784800 -212.34928 -212.34928 0.022826796 -0.030405806 -0.061774219 0.16066041 -212.34928 0 1784900 -212.34928 -212.34928 0.017096276 0.27982098 0.17806976 -0.40660191 -212.34928 0 1785000 -212.34928 -212.34928 0.053564462 0.070403178 0.019942983 0.070347226 -212.34928 0 1785100 -212.34928 -212.34928 0.017173029 -0.031296285 0.025289026 0.057526346 -212.34928 0 1785200 -212.34928 -212.34928 0.0027457398 0.0028336676 0.0032278444 0.0021757074 -212.34928 0 1785300 -212.34928 -212.34928 -0.00044328722 -0.00048800866 -0.00033906794 -0.00050278506 -212.34928 0 1785400 -212.34928 -212.34928 1.6711962e-05 1.8025807e-05 1.8855223e-05 1.3254856e-05 -212.34928 0 1785477 -212.34928 -212.34928 -6.8139318e-09 -1.346883e-07 7.0943242e-08 4.3303261e-08 -212.34928 0 Loop time of 30.2028 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.347402143 -212.349282454 -212.349282454 Force two-norm initial, final = 0.47902 1.8191e-09 Force max component initial, final = 0.446157 4.21856e-10 Final line search alpha, max atom move = 0.5 2.10928e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.521 | 27.521 | 27.521 | 0.0 | 91.12 Neigh | 0.93733 | 0.93733 | 0.93733 | 0.0 | 3.10 Comm | 0.41537 | 0.41537 | 0.41537 | 0.0 | 1.38 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.07 Other | | 1.307 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1785477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785477 -212.39892 -212.39892 -21.650936 9.6482156 43.808733 -118.40976 -212.39892 0 1785500 -212.39994 -212.39994 -20.251876 -15.637587 -19.895629 -25.222413 -212.39994 0 1785600 -212.40016 -212.40016 -0.41462391 -0.61579124 0.045328882 -0.67340938 -212.40016 0 1785700 -212.40018 -212.40018 -0.18422192 -0.090129327 -0.21633561 -0.24620083 -212.40018 0 1785800 -212.40018 -212.40018 -0.15966322 -0.26491872 -0.12594708 -0.088123861 -212.40018 0 1785900 -212.40018 -212.40018 -0.0041801525 0.00041845486 -0.0083617062 -0.004597206 -212.40018 0 1786000 -212.40018 -212.40018 -0.00017840476 0.00020389662 -7.432536e-06 -0.00073167837 -212.40018 0 1786100 -212.40018 -212.40018 -2.12324e-07 4.5158131e-07 -9.4725788e-07 -1.4129543e-07 -212.40018 0 1786200 -212.40018 -212.40018 1.8148687e-08 2.0460341e-08 1.2208586e-09 3.2764862e-08 -212.40018 0 1786289 -212.40018 -212.40018 3.8264108e-09 4.3075238e-09 5.1697376e-09 2.001971e-09 -212.40018 0 Loop time of 25.565 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398924555 -212.400177013 -212.400177013 Force two-norm initial, final = 0.404371 3.53292e-11 Force max component initial, final = 0.370929 1.61902e-11 Final line search alpha, max atom move = 1 1.61902e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.82 | 22.82 | 22.82 | 0.0 | 89.26 Neigh | 1.1882 | 1.1882 | 1.1882 | 0.0 | 4.65 Comm | 0.56741 | 0.56741 | 0.56741 | 0.0 | 2.22 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.01 Other | | 0.9869 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1786289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786289 -212.43494 -212.43494 -15.203987 -13.592825 49.940816 -81.959951 -212.43494 0 1786300 -212.43542 -212.43542 -2.562478 -2.7545058 -3.4806631 -1.4522651 -212.43542 0 1786400 -212.43555 -212.43555 -0.47921058 -0.77240456 0.49262678 -1.1578539 -212.43555 0 1786500 -212.43556 -212.43556 -0.12049449 0.24817733 0.011298232 -0.62095903 -212.43556 0 1786600 -212.43556 -212.43556 0.011396242 0.001702551 0.057395007 -0.02490883 -212.43556 0 1786700 -212.43556 -212.43556 0.00040802479 0.00472312 -0.0024824747 -0.001016571 -212.43556 0 1786800 -212.43556 -212.43556 1.7936305e-07 9.3258929e-08 2.362308e-07 2.0859943e-07 -212.43556 0 1786900 -212.43556 -212.43556 1.042431e-06 -1.394117e-07 3.0815116e-07 2.9585535e-06 -212.43556 0 1786947 -212.43556 -212.43556 3.2541822e-08 6.2149623e-08 8.8279888e-09 2.6647854e-08 -212.43556 0 Loop time of 20.4569 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.434938017 -212.435561708 -212.435561708 Force two-norm initial, final = 0.308568 2.24056e-10 Force max component initial, final = 0.25671 1.94651e-10 Final line search alpha, max atom move = 1 1.94651e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 91.70 Neigh | 0.4824 | 0.4824 | 0.4824 | 0.0 | 2.36 Comm | 0.23138 | 0.23138 | 0.23138 | 0.0 | 1.13 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.11 Other | | 0.9616 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1786947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786947 -212.45379 -212.45379 -5.0010478 -34.77565 55.924946 -36.152439 -212.45379 0 1787000 -212.45397 -212.45397 0.90509202 -0.063172261 -0.20458969 2.983038 -212.45397 0 1787100 -212.45398 -212.45398 -0.051709722 -0.024590235 -0.17157003 0.041031098 -212.45398 0 1787200 -212.45398 -212.45398 -0.01631586 -0.016798316 0.06915145 -0.10130071 -212.45398 0 1787300 -212.45398 -212.45398 0.0010610917 -0.008110678 0.0012875936 0.01000636 -212.45398 0 1787400 -212.45398 -212.45398 1.2947045e-05 1.8324806e-05 1.736237e-05 3.1539597e-06 -212.45398 0 1787500 -212.45398 -212.45398 7.8124131e-09 -5.1104849e-08 -9.3580799e-08 1.6812289e-07 -212.45398 0 1787600 -212.45398 -212.45398 1.2319128e-09 1.7832069e-09 1.3455679e-09 5.6696356e-10 -212.45398 0 1787700 -212.45398 -212.45398 5.8400066e-10 5.8281492e-10 4.9326215e-10 6.7592492e-10 -212.45398 0 1787716 -212.45398 -212.45398 1.7579556e-09 3.6361396e-11 9.8514483e-10 4.2523605e-09 -212.45398 0 Loop time of 23.5315 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.453792295 -212.453977359 -212.453977359 Force two-norm initial, final = 0.237087 1.38821e-11 Force max component initial, final = 0.175148 1.33187e-11 Final line search alpha, max atom move = 1 1.33187e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.796 | 21.796 | 21.796 | 0.0 | 92.63 Neigh | 0.27387 | 0.27387 | 0.27387 | 0.0 | 1.16 Comm | 0.39514 | 0.39514 | 0.39514 | 0.0 | 1.68 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 0.01 Other | | 1.064 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787716 -212.45585 -212.45585 -2.7111509 -61.475835 59.774744 -6.4323625 -212.45585 0 1787800 -212.45591 -212.45591 0.087685495 0.47465151 0.083424773 -0.2950198 -212.45591 0 1787900 -212.45591 -212.45591 -0.030926417 -0.085785918 0.054891491 -0.061884823 -212.45591 0 1788000 -212.45591 -212.45591 -0.093990076 -0.22552851 -0.031191388 -0.025250333 -212.45591 0 1788100 -212.45591 -212.45591 -0.0036183844 -0.0012001814 -0.0059495557 -0.0037054161 -212.45591 0 1788200 -212.45591 -212.45591 4.61913e-06 0.00011642251 -4.1202374e-05 -6.1362749e-05 -212.45591 0 1788300 -212.45591 -212.45591 2.2743768e-07 7.0559621e-07 5.5527799e-09 -2.8835939e-08 -212.45591 0 1788400 -212.45591 -212.45591 -7.0496186e-10 9.196032e-11 7.691012e-10 -2.9759471e-09 -212.45591 0 1788500 -212.45591 -212.45591 3.7959418e-09 -1.3730081e-10 -4.5585047e-09 1.6083631e-08 -212.45591 0 1788526 -212.45591 -212.45591 1.7405955e-10 -1.8189354e-09 -8.7380255e-10 3.2149166e-09 -212.45591 0 Loop time of 24.5241 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.455852717 -212.455914623 -212.455914623 Force two-norm initial, final = 0.269389 1.43858e-11 Force max component initial, final = 0.192526 1.00683e-11 Final line search alpha, max atom move = 1 1.00683e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.062 | 23.062 | 23.062 | 0.0 | 94.04 Neigh | 0.081689 | 0.081689 | 0.081689 | 0.0 | 0.33 Comm | 0.27377 | 0.27377 | 0.27377 | 0.0 | 1.12 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.062891 | 0.062891 | 0.062891 | 0.0 | 0.26 Other | | 1.043 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1788526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788526 -212.44345 -212.44345 6.4936533 -75.049987 63.135451 31.395496 -212.44345 0 1788600 -212.4436 -212.4436 -0.7195584 -0.53385175 -0.43220685 -1.1926166 -212.4436 0 1788700 -212.4436 -212.4436 0.00045365908 0.0056923628 0.016853668 -0.021185053 -212.4436 0 1788800 -212.4436 -212.4436 0.0061380266 0.020514323 -0.01010341 0.0080031667 -212.4436 0 1788900 -212.4436 -212.4436 0.00059472269 0.0021819 0.0024057895 -0.0028035214 -212.4436 0 1789000 -212.4436 -212.4436 1.1683162e-05 1.055851e-05 1.1553566e-05 1.2937411e-05 -212.4436 0 1789007 -212.4436 -212.4436 -8.3838014e-07 -5.7588485e-06 -4.775231e-06 8.018939e-06 -212.4436 0 Loop time of 14.8159 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.443449027 -212.443603708 -212.443603708 Force two-norm initial, final = 0.323141 5.89659e-08 Force max component initial, final = 0.235033 2.51115e-08 Final line search alpha, max atom move = 0.5 1.25557e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 93.78 Neigh | 0.036645 | 0.036645 | 0.036645 | 0.0 | 0.25 Comm | 0.33233 | 0.33233 | 0.33233 | 0.0 | 2.24 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.01 Other | | 0.551 | | | 3.72 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: 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 = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789007 -212.42017 -212.42017 8.8193887 -87.475831 62.856234 51.077764 -212.42017 0 1789100 -212.4205 -212.4205 0.13297904 -1.4255861 0.95625368 0.86826958 -212.4205 0 1789200 -212.4205 -212.4205 -0.24504229 -0.72536152 -0.28700667 0.27724132 -212.4205 0 1789300 -212.42051 -212.42051 -0.25646678 -0.52850008 -0.30836343 0.067463182 -212.42051 0 1789400 -212.42051 -212.42051 -0.14767659 -0.12451564 -0.075977702 -0.24253644 -212.42051 0 1789500 -212.42051 -212.42051 0.02602837 -0.00059604876 0.017764844 0.060916313 -212.42051 0 1789600 -212.42051 -212.42051 -0.0049014046 -0.076336671 0.013386836 0.048245621 -212.42051 0 1789700 -212.42051 -212.42051 -0.0083473675 -0.004265221 -0.012566616 -0.0082102652 -212.42051 0 1789800 -212.42051 -212.42051 -5.1047724e-05 -0.00049408564 0.00040583018 -6.4887715e-05 -212.42051 0 1789900 -212.42051 -212.42051 1.9132717e-05 1.3183192e-05 1.8160885e-05 2.6054076e-05 -212.42051 0 1790000 -212.42051 -212.42051 1.3972558e-08 -1.5707079e-07 2.715458e-07 -7.2557333e-08 -212.42051 0 1790020 -212.42051 -212.42051 -2.5707507e-08 -7.4338019e-08 5.3307765e-08 -5.6092265e-08 -212.42051 0 Loop time of 31.2843 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 = -212.420173812 -212.420507094 -212.420507094 Force two-norm initial, final = 0.375158 3.43424e-10 Force max component initial, final = 0.273957 2.32914e-10 Final line search alpha, max atom move = 1 2.32914e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.018 | 29.018 | 29.018 | 0.0 | 92.76 Neigh | 0.67984 | 0.67984 | 0.67984 | 0.0 | 2.17 Comm | 0.39749 | 0.39749 | 0.39749 | 0.0 | 1.27 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.01 Other | | 1.186 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1790020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790020 -212.44682 -212.44682 -11.195415 1.7696752 23.420085 -58.776005 -212.44682 0 1790100 -212.44713 -212.44713 -1.8843908 -1.7433575 -0.45437548 -3.4554394 -212.44713 0 1790200 -212.44715 -212.44715 -0.90656122 -2.0099096 0.48013714 -1.1899113 -212.44715 0 1790300 -212.44715 -212.44715 0.10578228 0.24337574 0.066247908 0.0077231871 -212.44715 0 1790400 -212.44715 -212.44715 -0.040507536 -0.077672281 -0.063126041 0.019275714 -212.44715 0 1790500 -212.44715 -212.44715 -0.0069865833 -3.1693017e-05 -0.019812826 -0.0011152308 -212.44715 0 1790555 -212.44715 -212.44715 0.00043674127 0.0020089179 -0.0021680084 0.0014693142 -212.44715 0 Loop time of 17.5639 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.446815428 -212.447152796 -212.447152796 Force two-norm initial, final = 0.202488 1.39092e-05 Force max component initial, final = 0.184085 6.78895e-06 Final line search alpha, max atom move = 1 6.78895e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.244 | 15.244 | 15.244 | 0.0 | 86.79 Neigh | 1.3329 | 1.3329 | 1.3329 | 0.0 | 7.59 Comm | 0.29498 | 0.29498 | 0.29498 | 0.0 | 1.68 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.01 Other | | 0.6904 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790555 -212.42061 -212.42061 9.3003442 -94.516291 66.651123 55.766201 -212.42061 0 1790600 -212.42101 -212.42101 0.31339543 -0.49270218 0.65796058 0.77492788 -212.42101 0 1790700 -212.42102 -212.42102 -0.0015079345 0.13153034 -0.14862231 0.012568163 -212.42102 0 1790800 -212.42102 -212.42102 0.24275559 0.19695912 0.27279575 0.25851191 -212.42102 0 1790900 -212.42102 -212.42102 0.024904418 0.039761812 0.035469596 -0.00051815366 -212.42102 0 1791000 -212.42102 -212.42102 -0.0072317645 -0.0096570695 0.014312275 -0.026350499 -212.42102 0 1791100 -212.42102 -212.42102 -0.0040593623 -0.021350872 -0.011298973 0.020471758 -212.42102 0 1791200 -212.42102 -212.42102 0.0049663484 0.011596792 0.0075756486 -0.0042733953 -212.42102 0 1791300 -212.42102 -212.42102 -0.014959415 -0.016750766 -0.014767568 -0.01335991 -212.42102 0 1791400 -212.42102 -212.42102 6.3242981e-06 9.810426e-06 7.3929087e-06 1.7695596e-06 -212.42102 0 1791500 -212.42102 -212.42102 4.0024175e-09 -1.7316181e-08 -1.4270312e-08 4.3593745e-08 -212.42102 0 1791600 -212.42102 -212.42102 -5.9497489e-08 -7.6111693e-08 -3.827503e-08 -6.4105746e-08 -212.42102 0 1791700 -212.42102 -212.42102 4.3367848e-10 3.4725451e-10 2.6606875e-10 6.8771219e-10 -212.42102 0 1791800 -212.42102 -212.42102 4.3817658e-11 8.6622449e-10 3.3498438e-10 -1.0697559e-09 -212.42102 0 1791899 -212.42102 -212.42102 1.4692485e-10 2.2958118e-10 2.7498818e-11 1.8369455e-10 -212.42102 0 Loop time of 41.2093 on 1 procs for 1344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420611507 -212.421023628 -212.421023628 Force two-norm initial, final = 0.404233 1.60686e-12 Force max component initial, final = 0.296002 7.19337e-13 Final line search alpha, max atom move = 1 7.19337e-13 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.445 | 38.445 | 38.445 | 0.0 | 93.29 Neigh | 0.37778 | 0.37778 | 0.37778 | 0.0 | 0.92 Comm | 0.60896 | 0.60896 | 0.60896 | 0.0 | 1.48 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.019222 | 0.019222 | 0.019222 | 0.0 | 0.05 Other | | 1.757 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1791899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791899 -212.39108 -212.39108 10.704008 -91.092889 59.295801 63.909113 -212.39108 0 1791900 -212.39119 -212.39119 -11.725727 -11.849558 1.9741941 -25.301818 -212.39119 0 1792000 -212.39155 -212.39155 -0.12682795 1.3392312 -2.1302859 0.41057087 -212.39155 0 1792100 -212.39156 -212.39156 0.568475 1.21096 -0.26271613 0.75718114 -212.39156 0 1792200 -212.39156 -212.39156 0.44275236 0.51775339 0.35610405 0.45439964 -212.39156 0 1792300 -212.39156 -212.39156 -0.12295094 0.077501521 -0.043565504 -0.40278884 -212.39156 0 1792400 -212.39156 -212.39156 -0.091720758 0.0098723389 -0.091246316 -0.1937883 -212.39156 0 1792500 -212.39156 -212.39156 0.00057103306 0.10556748 0.065812305 -0.16966669 -212.39156 0 1792600 -212.39156 -212.39156 0.0070727882 -0.0015980643 -0.0010353041 0.023851733 -212.39156 0 1792700 -212.39156 -212.39156 -0.0035115416 0.0031084046 -0.0075596228 -0.0060834067 -212.39156 0 1792800 -212.39156 -212.39156 -6.221661e-07 -2.9439674e-06 -1.1353132e-08 1.0888222e-06 -212.39156 0 1792900 -212.39156 -212.39156 3.7749939e-08 1.5342236e-07 -6.2996202e-08 2.2823661e-08 -212.39156 0 1792957 -212.39156 -212.39156 -6.8125431e-08 -1.0951937e-08 -7.9004921e-08 -1.1441944e-07 -212.39156 0 Loop time of 32.5097 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 = -212.391084068 -212.391560955 -212.391560955 Force two-norm initial, final = 0.397681 4.37434e-10 Force max component initial, final = 0.285302 3.58319e-10 Final line search alpha, max atom move = 1 3.58319e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.439 | 30.439 | 30.439 | 0.0 | 93.63 Neigh | 0.32502 | 0.32502 | 0.32502 | 0.0 | 1.00 Comm | 0.41885 | 0.41885 | 0.41885 | 0.0 | 1.29 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0022833 | 0.0022833 | 0.0022833 | 0.0 | 0.01 Other | | 1.324 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792957 -212.36188 -212.36188 11.800601 -81.521565 49.291754 67.631614 -212.36188 0 1793000 -212.36231 -212.36231 -1.5459573 -4.6790735 -0.21834119 0.25954283 -212.36231 0 1793100 -212.36234 -212.36234 0.070759658 0.049722747 0.068679343 0.093876884 -212.36234 0 1793200 -212.36234 -212.36234 0.079671167 0.11912252 0.041610582 0.078280396 -212.36234 0 1793300 -212.36234 -212.36234 0.0081080316 0.030807512 0.00015766474 -0.0066410821 -212.36234 0 1793400 -212.36234 -212.36234 0.00011714353 0.00011670837 0.00011909778 0.00011562444 -212.36234 0 1793474 -212.36234 -212.36234 2.3233903e-05 -7.3207234e-07 4.1585614e-05 2.8848167e-05 -212.36234 0 Loop time of 16.2215 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.361879318 -212.362340724 -212.362340724 Force two-norm initial, final = 0.368905 1.58689e-07 Force max component initial, final = 0.255342 1.30237e-07 Final line search alpha, max atom move = 1 1.30237e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.054 | 15.054 | 15.054 | 0.0 | 92.80 Neigh | 0.4153 | 0.4153 | 0.4153 | 0.0 | 2.56 Comm | 0.18271 | 0.18271 | 0.18271 | 0.0 | 1.13 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.01 Other | | 0.5685 | | | 3.50 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: 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 = 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 : 1793474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793474 -212.33607 -212.33607 11.556555 -66.861688 39.76112 61.770231 -212.33607 0 1793500 -212.3364 -212.3364 -5.1232681 10.049331 -12.857673 -12.561462 -212.3364 0 1793600 -212.33644 -212.33644 -0.17323951 -0.63794412 -0.14284004 0.26106563 -212.33644 0 1793700 -212.33644 -212.33644 0.31022488 0.29354244 0.7769446 -0.13981239 -212.33644 0 1793800 -212.33644 -212.33644 -0.078307427 -0.23162393 -0.071942271 0.068643924 -212.33644 0 1793900 -212.33644 -212.33644 -0.0031418667 0.0078857737 -0.0091059286 -0.0082054451 -212.33644 0 1794000 -212.33644 -212.33644 0.00088730841 -0.002056355 0.0064058794 -0.0016875991 -212.33644 0 1794100 -212.33644 -212.33644 0.00013177271 -3.9960743e-05 0.00023591195 0.00019936692 -212.33644 0 1794200 -212.33644 -212.33644 -2.7234645e-08 5.7992833e-08 -1.161034e-07 -2.3593366e-08 -212.33644 0 1794300 -212.33644 -212.33644 -1.2053725e-09 -4.8354358e-09 1.982947e-08 -1.8610152e-08 -212.33644 0 1794400 -212.33644 -212.33644 -1.5306751e-11 3.4770656e-11 2.1363764e-09 -2.2170673e-09 -212.33644 0 1794413 -212.33644 -212.33644 -3.4094464e-10 2.5673859e-11 -9.6076222e-10 -8.7745566e-11 -212.33644 0 Loop time of 28.8615 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 = -212.336073391 -212.336441852 -212.336441852 Force two-norm initial, final = 0.313917 3.59406e-12 Force max component initial, final = 0.20944 3.00929e-12 Final line search alpha, max atom move = 1 3.00929e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.064 | 27.064 | 27.064 | 0.0 | 93.77 Neigh | 0.30678 | 0.30678 | 0.30678 | 0.0 | 1.06 Comm | 0.38599 | 0.38599 | 0.38599 | 0.0 | 1.34 Output | 0.020866 | 0.020866 | 0.020866 | 0.0 | 0.07 Modify | 0.02257 | 0.02257 | 0.02257 | 0.0 | 0.08 Other | | 1.061 | | | 3.68 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: 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 = 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 : 1794413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794413 -212.31595 -212.31595 7.2098437 -51.184109 28.803708 44.009933 -212.31595 0 1794500 -212.31616 -212.31616 0.054928387 -0.099387206 0.15805279 0.10611958 -212.31616 0 1794600 -212.31616 -212.31616 0.11430096 0.18601113 0.074906277 0.08198548 -212.31616 0 1794700 -212.31616 -212.31616 0.026077897 0.03732374 -0.01214675 0.0530567 -212.31616 0 1794800 -212.31616 -212.31616 2.2533975e-05 3.3937828e-05 0.00020434698 -0.00017068288 -212.31616 0 1794872 -212.31616 -212.31616 2.8238422e-06 5.7933634e-06 6.0951964e-06 -3.4170333e-06 -212.31616 0 Loop time of 14.1193 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.315953409 -212.316160282 -212.316160282 Force two-norm initial, final = 0.232173 1.10482e-07 Force max component initial, final = 0.160344 2.51099e-08 Final line search alpha, max atom move = 0.5 1.25549e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.086 | 13.086 | 13.086 | 0.0 | 92.68 Neigh | 0.2332 | 0.2332 | 0.2332 | 0.0 | 1.65 Comm | 0.21214 | 0.21214 | 0.21214 | 0.0 | 1.50 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.5864 | | | 4.15 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: 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 = 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 : 1794872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794872 -212.30313 -212.30313 8.7117949 -27.531478 18.275176 35.391687 -212.30313 0 1794900 -212.30321 -212.30321 -0.47445365 1.552225 -0.76087631 -2.2147096 -212.30321 0 1795000 -212.30323 -212.30323 -0.037072709 -0.010146449 -0.025472935 -0.075598742 -212.30323 0 1795100 -212.30323 -212.30323 0.10545377 0.22707657 -0.083459817 0.17274455 -212.30323 0 1795200 -212.30323 -212.30323 0.0047945016 0.017032671 -5.3816641e-05 -0.0025953492 -212.30323 0 1795300 -212.30323 -212.30323 -0.004351161 -0.0066926037 -0.0075903032 0.0012294238 -212.30323 0 1795400 -212.30323 -212.30323 0.00098538701 0.00076976926 0.0010341566 0.0011522351 -212.30323 0 1795500 -212.30323 -212.30323 -0.00020132991 -0.00023750324 0.00082520332 -0.0011916898 -212.30323 0 1795600 -212.30323 -212.30323 1.3393366e-06 -0.00010654341 -0.00010653656 0.00021709798 -212.30323 0 1795700 -212.30323 -212.30323 -8.3577342e-09 1.0383261e-08 -1.2551947e-08 -2.2904516e-08 -212.30323 0 1795800 -212.30323 -212.30323 2.2483806e-10 6.3796791e-09 -1.988393e-09 -3.7167719e-09 -212.30323 0 1795844 -212.30323 -212.30323 1.695717e-11 -2.6253743e-10 -6.9006553e-11 3.8241549e-10 -212.30323 0 Loop time of 29.4883 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 = -212.303127687 -212.303225963 -212.303225963 Force two-norm initial, final = 0.153182 1.83534e-12 Force max component initial, final = 0.110877 1.198e-12 Final line search alpha, max atom move = 1 1.198e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.809 | 27.809 | 27.809 | 0.0 | 94.30 Neigh | 0.098548 | 0.098548 | 0.098548 | 0.0 | 0.33 Comm | 0.38988 | 0.38988 | 0.38988 | 0.0 | 1.32 Output | 0.020799 | 0.020799 | 0.020799 | 0.0 | 0.07 Modify | 0.042851 | 0.042851 | 0.042851 | 0.0 | 0.15 Other | | 1.127 | | | 3.82 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: 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 = 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 : 1795844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795844 -212.29871 -212.29871 2.2644225 -8.0387692 4.8506774 9.9813593 -212.29871 0 1795900 -212.29872 -212.29872 -0.5440544 -0.83585008 -1.042634 0.2463209 -212.29872 0 1796000 -212.29872 -212.29872 -0.057112971 -0.045181859 -0.022475224 -0.10368183 -212.29872 0 1796100 -212.29872 -212.29872 -0.14758902 0.048653369 -0.20423676 -0.28718368 -212.29872 0 1796200 -212.29872 -212.29872 -0.011110172 0.08327107 -0.16081509 0.044213507 -212.29872 0 1796300 -212.29872 -212.29872 0.00023904861 -0.00060938747 -2.5364804e-05 0.0013518981 -212.29872 0 1796400 -212.29872 -212.29872 0.00041438318 0.00021372523 0.00042593271 0.0006034916 -212.29872 0 1796426 -212.29872 -212.29872 -0.00018214193 -0.00018522577 -0.00026059818 -0.00010060185 -212.29872 0 Loop time of 17.6314 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.298710608 -212.298724742 -212.298724742 Force two-norm initial, final = 0.0437584 1.06035e-06 Force max component initial, final = 0.0312718 8.16458e-07 Final line search alpha, max atom move = 1 8.16458e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.426 | 16.426 | 16.426 | 0.0 | 93.16 Neigh | 0.13649 | 0.13649 | 0.13649 | 0.0 | 0.77 Comm | 0.19989 | 0.19989 | 0.19989 | 0.0 | 1.13 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.01 Other | | 0.8677 | | | 4.92 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: 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 = 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 : 1796426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796426 -212.30291 -212.30291 -3.4411095 7.6011608 -6.8903585 -11.034131 -212.30291 0 1796500 -212.30292 -212.30292 -0.34123479 -0.32789044 -0.37229797 -0.32351595 -212.30292 0 1796600 -212.30292 -212.30292 0.015151125 0.017897869 0.038563425 -0.01100792 -212.30292 0 1796700 -212.30292 -212.30292 0.029075557 -0.064291943 -0.027689889 0.1792085 -212.30292 0 1796800 -212.30292 -212.30292 9.065592e-05 -5.4928325e-05 3.2290582e-05 0.0002946055 -212.30292 0 1796876 -212.30292 -212.30292 3.7196601e-07 -2.0678895e-06 -2.3177001e-06 5.5014877e-06 -212.30292 0 Loop time of 13.6479 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.302907918 -212.302919382 -212.302919382 Force two-norm initial, final = 0.0477933 7.71709e-08 Force max component initial, final = 0.0345707 1.72367e-08 Final line search alpha, max atom move = 0.5 8.61833e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 94.28 Neigh | 0.094536 | 0.094536 | 0.094536 | 0.0 | 0.69 Comm | 0.13285 | 0.13285 | 0.13285 | 0.0 | 0.97 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.01 Other | | 0.5526 | | | 4.05 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: 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 : 1796876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796876 -212.31549 -212.31549 -8.2680637 24.565616 -17.885119 -31.484689 -212.31549 0 1796900 -212.31556 -212.31556 -0.83543683 0.43320099 -2.0792197 -0.86029178 -212.31556 0 1797000 -212.31558 -212.31558 0.036311964 0.40858738 0.14024719 -0.43989867 -212.31558 0 1797100 -212.31558 -212.31558 0.04501317 0.54746395 0.055071038 -0.46749548 -212.31558 0 1797200 -212.31558 -212.31558 0.092844433 -0.00047042307 -0.0072053924 0.28620911 -212.31558 0 1797300 -212.31558 -212.31558 0.019365261 0.079020484 -0.060365117 0.039440417 -212.31558 0 1797400 -212.31558 -212.31558 2.0425577e-05 -6.3911262e-05 -2.8076771e-05 0.00015326476 -212.31558 0 1797500 -212.31558 -212.31558 3.701188e-05 5.9692828e-05 1.3764134e-05 3.7578678e-05 -212.31558 0 1797547 -212.31558 -212.31558 -7.7567179e-08 2.9178663e-06 -7.1519225e-07 -2.4353756e-06 -212.31558 0 Loop time of 20.6651 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 = -212.315490332 -212.315578109 -212.315578109 Force two-norm initial, final = 0.138562 1.25807e-08 Force max component initial, final = 0.0986415 9.14028e-09 Final line search alpha, max atom move = 1 9.14028e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.143 | 19.143 | 19.143 | 0.0 | 92.64 Neigh | 0.29721 | 0.29721 | 0.29721 | 0.0 | 1.44 Comm | 0.37169 | 0.37169 | 0.37169 | 0.0 | 1.80 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.01 Other | | 0.8511 | | | 4.12 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: 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 = 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 : 1797547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797547 -212.33554 -212.33554 -7.9644582 46.987821 -28.416336 -42.46486 -212.33554 0 1797600 -212.33572 -212.33572 1.4081684 1.3139615 1.8065856 1.1039581 -212.33572 0 1797700 -212.33573 -212.33573 0.40917775 0.99552921 -0.046439109 0.27844315 -212.33573 0 1797800 -212.33573 -212.33573 -0.1199269 -0.012231151 -0.049685111 -0.29786442 -212.33573 0 1797900 -212.33573 -212.33573 -0.0087479075 0.11545967 -0.086749673 -0.054953723 -212.33573 0 1798000 -212.33573 -212.33573 -0.003283905 0.005742402 -0.0069404864 -0.0086536307 -212.33573 0 1798100 -212.33573 -212.33573 -2.2057804e-05 -8.1105345e-05 -2.2357998e-07 1.5155512e-05 -212.33573 0 1798200 -212.33573 -212.33573 -1.6526172e-06 3.9039381e-07 -2.5435065e-06 -2.8047391e-06 -212.33573 0 1798300 -212.33573 -212.33573 -6.2673127e-08 -2.0587996e-08 -8.80387e-08 -7.9392684e-08 -212.33573 0 1798400 -212.33573 -212.33573 3.7603059e-09 1.6154127e-09 3.4447994e-09 6.2207057e-09 -212.33573 0 1798424 -212.33573 -212.33573 3.6208696e-09 5.0923056e-09 1.4351762e-09 4.3351269e-09 -212.33573 0 Loop time of 27.0111 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 = -212.335535269 -212.335729566 -212.335729566 Force two-norm initial, final = 0.219666 2.15701e-11 Force max component initial, final = 0.147204 1.59496e-11 Final line search alpha, max atom move = 1 1.59496e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.25 | 25.25 | 25.25 | 0.0 | 93.48 Neigh | 0.28337 | 0.28337 | 0.28337 | 0.0 | 1.05 Comm | 0.43256 | 0.43256 | 0.43256 | 0.0 | 1.60 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.01 Other | | 1.043 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1798424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798424 -212.36132 -212.36132 -13.450794 63.720609 -39.353551 -64.719439 -212.36132 0 1798500 -212.36167 -212.36167 -0.95084877 -1.8231096 -0.5806266 -0.44881008 -212.36167 0 1798600 -212.36168 -212.36168 0.17279479 -0.030977596 0.03057908 0.51878288 -212.36168 0 1798700 -212.36168 -212.36168 0.023359696 0.020280665 0.23321731 -0.18341889 -212.36168 0 1798800 -212.36168 -212.36168 -0.0024979139 -0.0097852192 -0.0044740683 0.006765546 -212.36168 0 1798900 -212.36168 -212.36168 0.00031438023 0.0026113039 -0.0025838117 0.00091564851 -212.36168 0 1798971 -212.36168 -212.36168 -6.0318946e-05 -7.4603728e-05 0.00016326629 -0.0002696194 -212.36168 0 Loop time of 17.3154 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.361323137 -212.361683559 -212.361683559 Force two-norm initial, final = 0.312671 2.02355e-06 Force max component initial, final = 0.202743 8.44703e-07 Final line search alpha, max atom move = 1 8.44703e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.789 | 15.789 | 15.789 | 0.0 | 91.18 Neigh | 0.50162 | 0.50162 | 0.50162 | 0.0 | 2.90 Comm | 0.2156 | 0.2156 | 0.2156 | 0.0 | 1.25 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.01 Other | | 0.8079 | | | 4.67 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: 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 = 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 : 1798971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798971 -212.39073 -212.39073 -12.969175 76.856454 -48.435086 -67.328894 -212.39073 0 1799000 -212.39113 -212.39113 -1.0724297 -0.38728 1.2924796 -4.1224887 -212.39113 0 1799100 -212.39116 -212.39116 -0.84578559 -0.24370256 -2.1581292 -0.13552504 -212.39116 0 1799200 -212.39117 -212.39117 -0.07975668 0.086629771 0.53906021 -0.86496002 -212.39117 0 1799300 -212.39118 -212.39118 0.7177632 0.92708434 0.10493884 1.1212664 -212.39118 0 1799400 -212.39118 -212.39118 0.30991726 0.49664642 0.30106593 0.13203943 -212.39118 0 1799500 -212.39118 -212.39118 0.0036631696 0.020893584 -0.038403913 0.028499838 -212.39118 0 1799600 -212.39118 -212.39118 -0.011888841 -0.0084178367 -0.012579305 -0.01466938 -212.39118 0 1799700 -212.39118 -212.39118 -2.6318052e-06 0.00010613222 -0.00011889674 4.8690987e-06 -212.39118 0 1799800 -212.39118 -212.39118 -3.9488964e-08 -1.288667e-07 -1.265601e-07 1.3695991e-07 -212.39118 0 1799900 -212.39118 -212.39118 2.3624613e-09 5.1328951e-09 2.9069715e-09 -9.5248287e-10 -212.39118 0 1799910 -212.39118 -212.39118 6.1855818e-09 3.8368221e-09 4.697558e-09 1.0022365e-08 -212.39118 0 Loop time of 29.4862 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 = -212.390726569 -212.391179036 -212.391179036 Force two-norm initial, final = 0.357075 3.99781e-11 Force max component initial, final = 0.240744 3.13972e-11 Final line search alpha, max atom move = 1 3.13972e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.844 | 26.844 | 26.844 | 0.0 | 91.04 Neigh | 0.8735 | 0.8735 | 0.8735 | 0.0 | 2.96 Comm | 0.53756 | 0.53756 | 0.53756 | 0.0 | 1.82 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0020838 | 0.0020838 | 0.0020838 | 0.0 | 0.01 Other | | 1.229 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799910 -212.42062 -212.42062 -13.065746 83.9362 -57.295416 -65.83802 -212.42062 0 1800000 -212.42109 -212.42109 -2.6991885 -2.5405527 -2.3907552 -3.1662576 -212.42109 0 1800100 -212.42109 -212.42109 0.046217073 -0.20318435 0.049791473 0.2920441 -212.42109 0 1800200 -212.42109 -212.42109 -0.049990304 0.36281419 -0.29028382 -0.22250129 -212.42109 0 1800300 -212.42109 -212.42109 0.017114295 -0.0071283452 0.035243764 0.023227467 -212.42109 0 1800400 -212.42109 -212.42109 0.022358912 0.0012771972 0.010485276 0.055314264 -212.42109 0 1800500 -212.42109 -212.42109 -0.01100742 -0.0034792666 -0.020294324 -0.00924867 -212.42109 0 1800600 -212.42109 -212.42109 -0.010273407 -0.0038157925 -0.019553625 -0.0074508041 -212.42109 0 1800697 -212.42109 -212.42109 4.6633252e-06 5.9327622e-05 0.00011025605 -0.0001555937 -212.42109 0 Loop time of 24.3049 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420616982 -212.421094515 -212.421094515 Force two-norm initial, final = 0.382035 1.2973e-06 Force max component initial, final = 0.262898 4.87389e-07 Final line search alpha, max atom move = 1 4.87389e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.645 | 22.645 | 22.645 | 0.0 | 93.17 Neigh | 0.37849 | 0.37849 | 0.37849 | 0.0 | 1.56 Comm | 0.39436 | 0.39436 | 0.39436 | 0.0 | 1.62 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.01 Other | | 0.8847 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800697 -212.44732 -212.44732 -11.201838 89.599843 -63.012247 -60.193112 -212.44732 0 1800700 -212.44743 -212.44743 3.6545819 1.6575233 18.471326 -9.1651031 -212.44743 0 1800800 -212.44772 -212.44772 -3.3337302 -4.1610064 -2.3797643 -3.4604201 -212.44772 0 1800900 -212.44773 -212.44773 0.56616824 0.051218075 0.41765625 1.2296304 -212.44773 0 1801000 -212.44773 -212.44773 0.21083837 0.39103191 0.55269662 -0.31121342 -212.44773 0 1801100 -212.44773 -212.44773 0.038080597 0.039899555 0.13270772 -0.058365486 -212.44773 0 1801200 -212.44773 -212.44773 -0.0021707863 -0.014549986 0.0044232196 0.0036144075 -212.44773 0 1801300 -212.44773 -212.44773 -0.00030617013 -0.0048899651 0.0032256947 0.00074575999 -212.44773 0 1801400 -212.44773 -212.44773 -0.00037030828 -0.00069968615 4.4979073e-05 -0.00045621777 -212.44773 0 1801500 -212.44773 -212.44773 9.1286108e-09 1.0263668e-08 1.1663751e-08 5.4584138e-09 -212.44773 0 1801600 -212.44773 -212.44773 -1.1781543e-08 -3.6368931e-08 2.7276911e-08 -2.6252609e-08 -212.44773 0 1801667 -212.44773 -212.44773 1.1189802e-09 -1.4889682e-09 2.4525404e-09 2.3933685e-09 -212.44773 0 Loop time of 30.3331 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 = -212.447316357 -212.447731176 -212.447731176 Force two-norm initial, final = 0.393585 1.48968e-11 Force max component initial, final = 0.280614 7.68265e-12 Final line search alpha, max atom move = 1 7.68265e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.695 | 27.695 | 27.695 | 0.0 | 91.30 Neigh | 0.86691 | 0.86691 | 0.86691 | 0.0 | 2.86 Comm | 0.67929 | 0.67929 | 0.67929 | 0.0 | 2.24 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.01 Other | | 1.089 | | | 3.59 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: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1801667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801667 -212.46673 -212.46673 -8.0062893 87.363242 -67.657674 -43.724436 -212.46673 0 1801700 -212.46698 -212.46698 3.1552591 7.5656602 3.2890984 -1.3889815 -212.46698 0 1801800 -212.46699 -212.46699 0.4018226 0.27115491 0.031050935 0.90326197 -212.46699 0 1801900 -212.467 -212.467 0.359998 0.45016871 0.091409911 0.53841539 -212.467 0 1802000 -212.467 -212.467 0.28842401 -0.13917536 1.2226583 -0.2182109 -212.467 0 1802100 -212.467 -212.467 -0.1063615 -0.25249182 0.32426774 -0.39086041 -212.467 0 1802200 -212.467 -212.467 -0.11755754 -0.2132871 -0.073128646 -0.066256886 -212.467 0 1802300 -212.467 -212.467 -0.00029087217 -0.014179916 -0.026919943 0.040227242 -212.467 0 1802400 -212.467 -212.467 -5.1936969e-05 -0.0019568391 0.0018179365 -1.6908286e-05 -212.467 0 1802500 -212.467 -212.467 -3.9833114e-06 -1.0311357e-05 6.9731489e-07 -2.3358919e-06 -212.467 0 1802600 -212.467 -212.467 5.1904796e-08 9.6096996e-08 8.3917529e-09 5.1225639e-08 -212.467 0 1802607 -212.467 -212.467 -1.6571184e-08 -1.5616434e-08 -1.8829155e-08 -1.5267962e-08 -212.467 0 Loop time of 28.6362 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.466732164 -212.466999211 -212.466999211 Force two-norm initial, final = 0.373366 1.44407e-10 Force max component initial, final = 0.273589 5.89814e-11 Final line search alpha, max atom move = 1 5.89814e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.935 | 26.935 | 26.935 | 0.0 | 94.06 Neigh | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.52 Comm | 0.37051 | 0.37051 | 0.37051 | 0.0 | 1.29 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.01 Other | | 1.179 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802607 -212.47491 -212.47491 -3.2729332 77.431054 -68.823148 -18.426706 -212.47491 0 1802700 -212.47502 -212.47502 -0.011135617 -0.0064006191 0.019608189 -0.046614421 -212.47502 0 1802800 -212.47502 -212.47502 -0.016165945 -0.0048901029 0.010426263 -0.054033996 -212.47502 0 1802900 -212.47502 -212.47502 0.010748324 0.0083594731 0.015279169 0.0086063307 -212.47502 0 1803000 -212.47502 -212.47502 3.1760683e-05 0.00055963976 0.00051027352 -0.00097463124 -212.47502 0 1803015 -212.47502 -212.47502 2.8611571e-05 2.5238827e-05 3.9401696e-05 2.119419e-05 -212.47502 0 Loop time of 12.5377 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.474907077 -212.475022242 -212.475022242 Force two-norm initial, final = 0.329792 4.84701e-07 Force max component initial, final = 0.242473 1.23422e-07 Final line search alpha, max atom move = 0.5 6.17109e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.658 | 11.658 | 11.658 | 0.0 | 92.98 Neigh | 0.042881 | 0.042881 | 0.042881 | 0.0 | 0.34 Comm | 0.33001 | 0.33001 | 0.33001 | 0.0 | 2.63 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.01 Other | | 0.5061 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803015 -212.46837 -212.46837 2.9083936 62.677415 -68.616424 14.664189 -212.46837 0 1803100 -212.46846 -212.46846 -0.077532802 -0.17884874 0.72760832 -0.78135798 -212.46846 0 1803200 -212.46846 -212.46846 0.31077414 0.37421701 0.38261185 0.17549355 -212.46846 0 1803300 -212.46846 -212.46846 -0.25681146 -0.26558855 -0.38910637 -0.11573947 -212.46846 0 1803400 -212.46846 -212.46846 -0.086178982 -0.14086811 -0.039850266 -0.077818566 -212.46846 0 1803500 -212.46846 -212.46846 -0.0016565695 -0.0020925269 -0.011749177 0.0088719958 -212.46846 0 1803600 -212.46846 -212.46846 -0.0090500617 -0.010145578 -0.010107454 -0.0068971535 -212.46846 0 1803700 -212.46846 -212.46846 -0.0008613819 -0.001019692 -0.0012517312 -0.00031272253 -212.46846 0 1803759 -212.46846 -212.46846 -4.1919399e-05 -0.0004045558 0.00022624848 5.2549121e-05 -212.46846 0 Loop time of 22.7075 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.468368321 -212.468457413 -212.468457413 Force two-norm initial, final = 0.294871 1.46497e-06 Force max component initial, final = 0.214866 1.2665e-06 Final line search alpha, max atom move = 1 1.2665e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.295 | 21.295 | 21.295 | 0.0 | 93.78 Neigh | 0.05524 | 0.05524 | 0.05524 | 0.0 | 0.24 Comm | 0.30572 | 0.30572 | 0.30572 | 0.0 | 1.35 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.01 Other | | 1.05 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1803759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803759 -212.44499 -212.44499 10.404426 44.115863 -64.042716 51.140132 -212.44499 0 1803800 -212.44528 -212.44528 -0.83033035 -1.1043728 -0.75933758 -0.62728064 -212.44528 0 1803900 -212.44529 -212.44529 -0.092909217 -0.92820445 0.32768234 0.32179446 -212.44529 0 1804000 -212.44529 -212.44529 0.021575021 0.032090969 -0.19356058 0.22619468 -212.44529 0 1804100 -212.44529 -212.44529 -0.22189795 -0.28829515 -0.32824128 -0.049157416 -212.44529 0 1804200 -212.44529 -212.44529 -0.0035447421 0.094611318 -0.024773492 -0.080472053 -212.44529 0 1804300 -212.44529 -212.44529 -0.00057230386 -0.00085503019 -0.00060449738 -0.00025738402 -212.44529 0 1804366 -212.44529 -212.44529 -5.2834969e-05 -6.8237074e-05 -3.7806138e-05 -5.2461694e-05 -212.44529 0 Loop time of 18.836 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.444993947 -212.445294242 -212.445294242 Force two-norm initial, final = 0.293827 4.27787e-07 Force max component initial, final = 0.200548 2.13656e-07 Final line search alpha, max atom move = 1 2.13656e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.305 | 17.305 | 17.305 | 0.0 | 91.87 Neigh | 0.2701 | 0.2701 | 0.2701 | 0.0 | 1.43 Comm | 0.37518 | 0.37518 | 0.37518 | 0.0 | 1.99 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.8846 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1804366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804366 -212.40447 -212.40447 17.774044 17.798169 -59.199487 94.723449 -212.40447 0 1804400 -212.40516 -212.40516 -2.2092818 0.38830801 -9.6516143 2.6354608 -212.40516 0 1804500 -212.40527 -212.40527 -4.8137818 -10.954632 -0.38291935 -3.1037941 -212.40527 0 1804600 -212.40527 -212.40527 -0.059758828 -0.11196062 -0.15768419 0.090368329 -212.40527 0 1804700 -212.40527 -212.40527 0.038996218 0.20362945 -0.068627651 -0.018013145 -212.40527 0 1804800 -212.40527 -212.40527 0.0011878271 0.00093280403 0.0048915752 -0.002260898 -212.40527 0 1804900 -212.40527 -212.40527 -4.3217534e-05 -0.0001109184 0.000107822 -0.0001265562 -212.40527 0 1805000 -212.40527 -212.40527 -0.00011477673 -0.00028882833 0.00020812417 -0.00026362601 -212.40527 0 1805100 -212.40527 -212.40527 1.3338426e-08 2.5155255e-07 -1.9472208e-07 -1.6815192e-08 -212.40527 0 1805200 -212.40527 -212.40527 -2.2203329e-08 -2.1254281e-08 -3.6901063e-09 -4.1665598e-08 -212.40527 0 1805300 -212.40527 -212.40527 -7.6239005e-09 -2.1711929e-09 -9.8585415e-09 -1.0841967e-08 -212.40527 0 1805374 -212.40527 -212.40527 -2.0609402e-09 -2.5271715e-09 -9.8172783e-10 -2.6739212e-09 -212.40527 0 Loop time of 31.7002 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.404466273 -212.405274039 -212.405274039 Force two-norm initial, final = 0.359984 1.20544e-11 Force max component initial, final = 0.296642 8.37247e-12 Final line search alpha, max atom move = 1 8.37247e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.973 | 28.973 | 28.973 | 0.0 | 91.40 Neigh | 0.96656 | 0.96656 | 0.96656 | 0.0 | 3.05 Comm | 0.49389 | 0.49389 | 0.49389 | 0.0 | 1.56 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.07 Other | | 1.244 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1805374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805374 -212.34849 -212.34849 25.782899 -5.018068 -51.220039 133.58681 -212.34849 0 1805400 -212.34979 -212.34979 -0.063528371 1.5154307 11.098767 -12.804783 -212.34979 0 1805500 -212.35 -212.35 -0.68234634 0.8072953 -1.1821394 -1.672195 -212.35 0 1805600 -212.35002 -212.35002 -0.34889799 -0.75915061 -0.0009842987 -0.28655906 -212.35002 0 1805700 -212.35002 -212.35002 0.43595849 0.42119308 0.68956056 0.19712184 -212.35002 0 1805800 -212.35002 -212.35002 0.023841698 0.014497462 0.034765209 0.022262423 -212.35002 0 1805900 -212.35002 -212.35002 0.00020428559 0.0011056454 -0.00015099419 -0.00034179444 -212.35002 0 1806000 -212.35002 -212.35002 0.00030959392 0.00021667951 0.00030730393 0.00040479831 -212.35002 0 1806100 -212.35002 -212.35002 1.0410613e-07 -8.4664744e-06 6.8219219e-06 1.9568709e-06 -212.35002 0 1806147 -212.35002 -212.35002 -2.5269021e-09 -1.2323023e-07 1.4045585e-07 -2.4806326e-08 -212.35002 0 Loop time of 24.3132 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 = -212.348486348 -212.350020815 -212.350020815 Force two-norm initial, final = 0.457197 2.42069e-09 Force max component initial, final = 0.418395 5.39866e-10 Final line search alpha, max atom move = 0.5 2.69933e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.55 | 21.55 | 21.55 | 0.0 | 88.64 Neigh | 1.1044 | 1.1044 | 1.1044 | 0.0 | 4.54 Comm | 0.45471 | 0.45471 | 0.45471 | 0.0 | 1.87 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.01 Other | | 1.202 | | | 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: 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 = 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 : 1806147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806147 -212.28033 -212.28033 27.557651 -29.201403 -43.429459 155.30381 -212.28033 0 1806200 -212.28246 -212.28246 -1.2440042 1.3757888 -4.4718527 -0.63594858 -212.28246 0 1806300 -212.28254 -212.28254 -1.4779217 -2.5557142 1.2530922 -3.1311432 -212.28254 0 1806400 -212.28254 -212.28254 0.19669037 0.096508151 0.36519799 0.12836498 -212.28254 0 1806500 -212.28254 -212.28254 -0.0017871234 -0.088369058 0.088747394 -0.0057397064 -212.28254 0 1806600 -212.28254 -212.28254 -0.0008095716 -0.0014159157 -0.0030452942 0.0020324951 -212.28254 0 1806700 -212.28254 -212.28254 -0.00072153459 -0.0014422548 0.0025296878 -0.0032520368 -212.28254 0 1806800 -212.28254 -212.28254 -0.00061684963 -0.0012078225 -0.00080035521 0.00015762882 -212.28254 0 1806900 -212.28254 -212.28254 -7.8255564e-06 0.00018100859 -0.00028171418 7.7228916e-05 -212.28254 0 1807000 -212.28254 -212.28254 -1.9114565e-05 -1.990346e-05 -1.8410503e-05 -1.9029733e-05 -212.28254 0 1807100 -212.28254 -212.28254 1.094747e-05 -1.1798177e-05 2.9067617e-05 1.5572969e-05 -212.28254 0 1807200 -212.28254 -212.28254 4.2675412e-07 -1.2637374e-06 2.2592693e-06 2.8473049e-07 -212.28254 0 1807300 -212.28254 -212.28254 -1.6614451e-10 8.0049128e-10 -1.9050345e-09 6.0610968e-10 -212.28254 0 1807400 -212.28254 -212.28254 1.8905218e-09 1.5821754e-09 1.2959672e-09 2.7934227e-09 -212.28254 0 1807500 -212.28254 -212.28254 -9.6494347e-11 -4.056479e-10 1.0178614e-10 1.4378722e-11 -212.28254 0 1807555 -212.28254 -212.28254 -1.4706869e-10 1.5614212e-10 -2.9731409e-10 -3.000341e-10 -212.28254 0 Loop time of 43.4182 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 = -212.280331169 -212.282542188 -212.282542188 Force two-norm initial, final = 0.524958 1.5344e-12 Force max component initial, final = 0.486493 9.39641e-13 Final line search alpha, max atom move = 1 9.39641e-13 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.141 | 40.141 | 40.141 | 0.0 | 92.45 Neigh | 0.71369 | 0.71369 | 0.71369 | 0.0 | 1.64 Comm | 0.88974 | 0.88974 | 0.88974 | 0.0 | 2.05 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 0.01 Other | | 1.67 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1807555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807555 -212.20421 -212.20421 32.994452 -47.651806 -35.439205 182.07437 -212.20421 0 1807600 -212.20683 -212.20683 -1.9108595 -1.0153092 -0.83532928 -3.88194 -212.20683 0 1807700 -212.20698 -212.20698 -8.5296932 -14.357948 -9.1488091 -2.0823228 -212.20698 0 1807800 -212.20699 -212.20699 -0.039596013 -0.038268532 0.23315926 -0.31367876 -212.20699 0 1807900 -212.20699 -212.20699 0.043840607 0.10096067 0.050969504 -0.020408349 -212.20699 0 1808000 -212.20699 -212.20699 -0.0057787938 0.001117397 0.0048079627 -0.023261741 -212.20699 0 1808100 -212.20699 -212.20699 0.0046428469 0.0031158363 0.01354904 -0.0027363359 -212.20699 0 1808200 -212.20699 -212.20699 -0.00044630057 0.00051132421 -0.00070825005 -0.0011419759 -212.20699 0 1808300 -212.20699 -212.20699 5.898669e-05 0.00010534741 7.7177492e-05 -5.5648324e-06 -212.20699 0 1808400 -212.20699 -212.20699 -3.6281471e-09 -1.6914349e-09 -5.4337989e-09 -3.7592076e-09 -212.20699 0 1808500 -212.20699 -212.20699 4.2495539e-10 -1.0163116e-10 1.0401216e-09 3.3637569e-10 -212.20699 0 1808530 -212.20699 -212.20699 -1.5968772e-09 -1.1204569e-09 -2.576851e-09 -1.0933237e-09 -212.20699 0 Loop time of 30.4729 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 = -212.204207382 -212.206993381 -212.206993381 Force two-norm initial, final = 0.612761 9.56352e-12 Force max component initial, final = 0.57047 8.07586e-12 Final line search alpha, max atom move = 1 8.07586e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.307 | 28.307 | 28.307 | 0.0 | 92.89 Neigh | 0.66909 | 0.66909 | 0.66909 | 0.0 | 2.20 Comm | 0.40898 | 0.40898 | 0.40898 | 0.0 | 1.34 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.01 Other | | 1.085 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1808530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808530 -212.12447 -212.12447 36.241018 -60.422769 -27.180791 196.32661 -212.12447 0 1808600 -212.12745 -212.12745 3.5551992 0.74737397 0.046885312 9.8713384 -212.12745 0 1808700 -212.12754 -212.12754 -4.3912898 -4.5956936 -6.9547495 -1.6234262 -212.12754 0 1808800 -212.12756 -212.12756 0.058045706 0.21151885 -0.077033537 0.039651809 -212.12756 0 1808900 -212.12756 -212.12756 0.061633128 0.12337949 0.045930753 0.015589145 -212.12756 0 1809000 -212.12756 -212.12756 0.0091905929 -0.0096511526 0.019462098 0.017760834 -212.12756 0 1809100 -212.12756 -212.12756 0.0073580054 0.023766949 -0.038359854 0.03666692 -212.12756 0 1809200 -212.12756 -212.12756 -0.0099274028 -0.014338771 -0.010967608 -0.004475829 -212.12756 0 1809300 -212.12756 -212.12756 -0.0097300793 -0.0028022698 -0.014543569 -0.011844399 -212.12756 0 1809400 -212.12756 -212.12756 0.0036223485 0.011121011 -0.0054741735 0.0052202077 -212.12756 0 1809500 -212.12756 -212.12756 -4.2840395e-05 -0.0007441103 -0.00056943926 0.0011850284 -212.12756 0 1809600 -212.12756 -212.12756 0.00011762412 -0.0022261321 0.0031182484 -0.00053924391 -212.12756 0 1809662 -212.12756 -212.12756 -8.029807e-08 -3.695602e-07 4.5780334e-07 -3.2913736e-07 -212.12756 0 Loop time of 36.3364 on 1 procs for 1132 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 = -212.124466377 -212.127556174 -212.127556174 Force two-norm initial, final = 0.662571 1.93299e-08 Force max component initial, final = 0.615267 5.57252e-09 Final line search alpha, max atom move = 0.5 2.78626e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.128 | 32.128 | 32.128 | 0.0 | 88.42 Neigh | 1.962 | 1.962 | 1.962 | 0.0 | 5.40 Comm | 0.64977 | 0.64977 | 0.64977 | 0.0 | 1.79 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0025568 | 0.0025568 | 0.0025568 | 0.0 | 0.01 Other | | 1.594 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 233 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809662 -212.04508 -212.04508 34.634186 -71.393496 -21.970877 197.26693 -212.04508 0 1809700 -212.04783 -212.04783 6.2625753 8.4526811 -0.01063384 10.345679 -212.04783 0 1809800 -212.04812 -212.04812 -0.16294422 0.23459732 0.53480721 -1.2582372 -212.04812 0 1809900 -212.04814 -212.04814 1.099617 0.95525102 1.3235671 1.0200328 -212.04814 0 1810000 -212.04814 -212.04814 0.0028382774 -0.11269358 -0.20284598 0.32405439 -212.04814 0 1810100 -212.04814 -212.04814 0.01777911 0.018469743 0.018957883 0.015909704 -212.04814 0 1810200 -212.04814 -212.04814 -0.0024474059 -0.0020706338 -0.00659449 0.0013229063 -212.04814 0 1810300 -212.04814 -212.04814 -0.0024253143 -0.0054532309 0.0043829126 -0.0062056245 -212.04814 0 1810395 -212.04814 -212.04814 7.5142268e-05 8.5104477e-05 7.1163383e-05 6.9158945e-05 -212.04814 0 Loop time of 23.1939 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.045084442 -212.048137973 -212.048137973 Force two-norm initial, final = 0.674254 1.7782e-06 Force max component initial, final = 0.618374 3.28468e-07 Final line search alpha, max atom move = 0.5 1.64234e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.293 | 21.293 | 21.293 | 0.0 | 91.81 Neigh | 0.57339 | 0.57339 | 0.57339 | 0.0 | 2.47 Comm | 0.3318 | 0.3318 | 0.3318 | 0.0 | 1.43 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.01 Other | | 0.9933 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1810395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810395 -211.96945 -211.96945 32.54554 -77.507169 -15.438675 190.58246 -211.96945 0 1810400 -211.97127 -211.97127 -31.513322 1.1078241 -60.69161 -34.956179 -211.97127 0 1810500 -211.97221 -211.97221 3.4881546 2.3021493 6.8982315 1.264083 -211.97221 0 1810600 -211.97223 -211.97223 -0.13630386 -0.69906729 0.43380265 -0.14364693 -211.97223 0 1810700 -211.97223 -211.97223 0.13467134 0.098259501 -0.23996111 0.54571563 -211.97223 0 1810800 -211.97223 -211.97223 -0.064601176 0.099503454 -0.44071627 0.14740929 -211.97223 0 1810900 -211.97223 -211.97223 0.15656913 0.087148223 0.25472079 0.12783837 -211.97223 0 1811000 -211.97223 -211.97223 0.036952028 0.18840861 -0.021038331 -0.056514194 -211.97223 0 1811100 -211.97223 -211.97223 -0.0011870569 -7.8876968e-05 -0.00054701358 -0.0029352801 -211.97223 0 1811200 -211.97223 -211.97223 -0.014848505 -0.0073103089 -0.0094086592 -0.027826546 -211.97223 0 1811300 -211.97223 -211.97223 -0.0097670817 -0.0097663808 -0.013871764 -0.0056631006 -211.97223 0 1811320 -211.97223 -211.97223 0.0084753199 0.0077521313 0.010531046 0.007142782 -211.97223 0 Loop time of 29.2906 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.969453873 -211.972233503 -211.972233503 Force two-norm initial, final = 0.659142 4.69361e-05 Force max component initial, final = 0.597574 3.30265e-05 Final line search alpha, max atom move = 1 3.30265e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 89.77 Neigh | 1.0566 | 1.0566 | 1.0566 | 0.0 | 3.61 Comm | 0.56775 | 0.56775 | 0.56775 | 0.0 | 1.94 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0020106 | 0.0020106 | 0.0020106 | 0.0 | 0.01 Other | | 1.369 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811320 -211.90048 -211.90048 31.310969 -74.068868 -8.5009185 176.50269 -211.90048 0 1811400 -211.90276 -211.90276 0.06037939 0.91591987 -0.45065866 -0.28412304 -211.90276 0 1811500 -211.9028 -211.9028 -0.41076336 -0.42710743 -0.16945864 -0.63572401 -211.9028 0 1811600 -211.9028 -211.9028 -0.001130744 -0.27446166 0.15406577 0.11700365 -211.9028 0 1811700 -211.9028 -211.9028 0.0018099006 0.012850726 0.011459721 -0.018880745 -211.9028 0 1811800 -211.9028 -211.9028 -0.00024024616 -0.00026875718 -0.00024398125 -0.00020800006 -211.9028 0 1811900 -211.9028 -211.9028 -3.7268169e-07 -4.1792982e-07 2.6630622e-09 -7.027783e-07 -211.9028 0 1812000 -211.9028 -211.9028 -3.4465513e-08 -3.7200666e-08 -4.1755466e-08 -2.4440407e-08 -211.9028 0 1812100 -211.9028 -211.9028 -5.0231193e-10 -1.152885e-09 -6.5730883e-10 3.03258e-10 -211.9028 0 1812200 -211.9028 -211.9028 -3.1278886e-10 1.5767222e-09 8.431028e-11 -2.599399e-09 -211.9028 0 1812235 -211.9028 -211.9028 9.7890047e-10 -7.2420104e-11 1.7464698e-09 1.2626517e-09 -211.9028 0 Loop time of 28.3916 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 = -211.900477448 -211.902796576 -211.902796576 Force two-norm initial, final = 0.612007 7.53872e-12 Force max component initial, final = 0.553568 5.47832e-12 Final line search alpha, max atom move = 1 5.47832e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.388 | 26.388 | 26.388 | 0.0 | 92.94 Neigh | 0.44332 | 0.44332 | 0.44332 | 0.0 | 1.56 Comm | 0.47326 | 0.47326 | 0.47326 | 0.0 | 1.67 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.08 Other | | 1.064 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1812235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812235 -211.84023 -211.84023 28.615133 -65.726213 -6.7779881 158.3496 -211.84023 0 1812300 -211.84197 -211.84197 0.1087271 0.37168465 -0.92509442 0.87959109 -211.84197 0 1812400 -211.84202 -211.84202 -0.17310431 0.077234449 -0.90687217 0.31032479 -211.84202 0 1812500 -211.84202 -211.84202 -0.0011023809 0.002760427 0.010321822 -0.016389392 -211.84202 0 1812600 -211.84202 -211.84202 0.0022455965 0.0077575734 0.0061491562 -0.0071699402 -211.84202 0 1812700 -211.84202 -211.84202 7.6463999e-05 0.00016053237 0.00015938433 -9.0524699e-05 -211.84202 0 1812800 -211.84202 -211.84202 0.00027249208 0.00054112214 0.00091609001 -0.00063973591 -211.84202 0 1812861 -211.84202 -211.84202 -1.8657306e-05 -2.0335144e-05 -1.8057341e-05 -1.7579434e-05 -211.84202 0 Loop time of 19.5837 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.840225188 -211.842019329 -211.842019329 Force two-norm initial, final = 0.54774 1.2929e-07 Force max component initial, final = 0.496752 6.38203e-08 Final line search alpha, max atom move = 1 6.38203e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.943 | 17.943 | 17.943 | 0.0 | 91.62 Neigh | 0.3817 | 0.3817 | 0.3817 | 0.0 | 1.95 Comm | 0.44957 | 0.44957 | 0.44957 | 0.0 | 2.30 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 0.8078 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1812861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812861 -211.79039 -211.79039 24.248545 -52.960999 -5.3616579 131.06829 -211.79039 0 1812900 -211.79156 -211.79156 1.2965335 0.6218334 1.9653609 1.3024064 -211.79156 0 1813000 -211.79162 -211.79162 0.024689942 0.29438424 -0.10030148 -0.12001294 -211.79162 0 1813100 -211.79162 -211.79162 0.16844823 0.18404379 0.12796666 0.19333423 -211.79162 0 1813200 -211.79162 -211.79162 -0.058143804 -0.12310529 0.067663244 -0.11898937 -211.79162 0 1813300 -211.79162 -211.79162 0.0016346867 0.0018774079 0.003843758 -0.00081710591 -211.79162 0 1813400 -211.79162 -211.79162 4.7958853e-07 -2.4698705e-06 -1.4096133e-05 1.8004769e-05 -211.79162 0 1813500 -211.79162 -211.79162 -1.5482313e-08 -2.067832e-08 -5.2008846e-09 -2.0567735e-08 -211.79162 0 1813600 -211.79162 -211.79162 -9.1137382e-09 1.1700813e-08 -5.5904347e-08 1.6862319e-08 -211.79162 0 1813700 -211.79162 -211.79162 -1.5385041e-09 -2.4946385e-09 -5.1150194e-10 -1.6093718e-09 -211.79162 0 1813702 -211.79162 -211.79162 3.5549572e-09 5.7110188e-09 1.705312e-09 3.2485408e-09 -211.79162 0 Loop time of 25.9724 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 = -211.790385272 -211.791617991 -211.791617991 Force two-norm initial, final = 0.451762 2.14462e-11 Force max component initial, final = 0.411262 1.79262e-11 Final line search alpha, max atom move = 1 1.79262e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.754 | 23.754 | 23.754 | 0.0 | 91.46 Neigh | 0.5744 | 0.5744 | 0.5744 | 0.0 | 2.21 Comm | 0.38303 | 0.38303 | 0.38303 | 0.0 | 1.47 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.01 Other | | 1.259 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1813702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813702 -211.75216 -211.75216 17.990498 -42.379297 -4.3518509 100.70264 -211.75216 0 1813800 -211.75288 -211.75288 0.9868405 0.38610204 2.3245116 0.24990783 -211.75288 0 1813900 -211.75289 -211.75289 0.31862709 1.2126305 -0.3063176 0.049568348 -211.75289 0 1814000 -211.75289 -211.75289 0.16458781 -0.59163411 0.51861321 0.56678434 -211.75289 0 1814100 -211.75289 -211.75289 0.30744901 0.085299507 0.23106827 0.60597926 -211.75289 0 1814200 -211.75289 -211.75289 0.075577904 0.045630651 0.056587246 0.12451581 -211.75289 0 1814227 -211.75289 -211.75289 0.0075161606 -0.0009294741 0.00059167295 0.022886283 -211.75289 0 Loop time of 16.4081 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.752163564 -211.752890682 -211.752890682 Force two-norm initial, final = 0.349171 8.17155e-05 Force max component initial, final = 0.316043 7.18204e-05 Final line search alpha, max atom move = 1 7.18204e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.918 | 14.918 | 14.918 | 0.0 | 90.92 Neigh | 0.54306 | 0.54306 | 0.54306 | 0.0 | 3.31 Comm | 0.35202 | 0.35202 | 0.35202 | 0.0 | 2.15 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.5938 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1814227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814227 -211.72624 -211.72624 12.198927 -30.008966 -2.0417127 68.64746 -211.72624 0 1814300 -211.72657 -211.72657 0.34635718 -0.75746044 2.1290963 -0.33256433 -211.72657 0 1814400 -211.72658 -211.72658 0.07051591 0.15215056 0.022131516 0.037265649 -211.72658 0 1814500 -211.72658 -211.72658 0.11827006 0.23887792 0.058593824 0.057338435 -211.72658 0 1814600 -211.72658 -211.72658 -0.083267061 -0.14459933 0.031589261 -0.13679112 -211.72658 0 1814700 -211.72658 -211.72658 0.034780818 0.029037803 0.049097005 0.026207647 -211.72658 0 1814800 -211.72658 -211.72658 0.010709659 0.0035100653 0.015730369 0.012888542 -211.72658 0 1814900 -211.72658 -211.72658 -7.0725798e-05 0.00033031557 -0.00022433122 -0.00031816174 -211.72658 0 1815000 -211.72658 -211.72658 -6.4254242e-06 -5.9082605e-06 -6.0980145e-06 -7.2699976e-06 -211.72658 0 1815100 -211.72658 -211.72658 -1.1235334e-09 -5.7119961e-10 6.0302805e-09 -8.8296811e-09 -211.72658 0 1815200 -211.72658 -211.72658 1.0567021e-08 2.2939141e-08 1.8492616e-08 -9.7306941e-09 -211.72658 0 1815229 -211.72658 -211.72658 -1.0427967e-10 1.8658867e-09 -4.9919419e-10 -1.6795315e-09 -211.72658 0 Loop time of 30.5358 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.726240287 -211.726578485 -211.726578485 Force two-norm initial, final = 0.239354 1.22266e-11 Force max component initial, final = 0.215474 5.85784e-12 Final line search alpha, max atom move = 1 5.85784e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.463 | 28.463 | 28.463 | 0.0 | 93.21 Neigh | 0.35459 | 0.35459 | 0.35459 | 0.0 | 1.16 Comm | 0.43078 | 0.43078 | 0.43078 | 0.0 | 1.41 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.07 Other | | 1.265 | | | 4.14 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: 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 = 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 : 1815229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815229 -211.71305 -211.71305 4.6649656 -17.002741 -0.63355288 31.631191 -211.71305 0 1815300 -211.71313 -211.71313 0.23659297 0.7409764 -0.25149924 0.22030176 -211.71313 0 1815400 -211.71313 -211.71313 0.022649248 0.07428705 -0.054652475 0.048313168 -211.71313 0 1815500 -211.71313 -211.71313 0.033135967 0.17997583 -0.017506281 -0.06306165 -211.71313 0 1815600 -211.71313 -211.71313 -0.0013605353 -5.6296977e-05 -0.0025172591 -0.0015080497 -211.71313 0 1815700 -211.71313 -211.71313 8.2014023e-05 0.00015751411 0.0001303923 -4.1864348e-05 -211.71313 0 1815800 -211.71313 -211.71313 -1.5149179e-08 1.2212719e-08 1.2510502e-08 -7.0170758e-08 -211.71313 0 1815900 -211.71313 -211.71313 -5.0561195e-09 -9.9986813e-10 5.8021967e-09 -1.9970687e-08 -211.71313 0 1816000 -211.71313 -211.71313 3.0047723e-09 1.0715799e-09 7.9001386e-09 4.2598469e-11 -211.71313 0 1816039 -211.71313 -211.71313 -1.017265e-10 -6.8501417e-10 -7.5857322e-10 1.1384079e-09 -211.71313 0 Loop time of 24.8079 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.713046388 -211.713133434 -211.713133434 Force two-norm initial, final = 0.115051 9.76405e-12 Force max component initial, final = 0.0992957 3.57356e-12 Final line search alpha, max atom move = 1 3.57356e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.138 | 23.138 | 23.138 | 0.0 | 93.27 Neigh | 0.17278 | 0.17278 | 0.17278 | 0.0 | 0.70 Comm | 0.33693 | 0.33693 | 0.33693 | 0.0 | 1.36 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.09 Other | | 1.138 | | | 4.59 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: 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 = 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 : 1816039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816039 -211.71284 -211.71284 0.51601424 -0.39313137 -0.16015324 2.1013273 -211.71284 0 1816100 -211.71285 -211.71285 -0.23242823 0.50806468 -0.11593686 -1.0894125 -211.71285 0 1816200 -211.71285 -211.71285 0.066997805 -0.0087059185 0.14830265 0.061396687 -211.71285 0 1816300 -211.71285 -211.71285 0.0077606278 -0.0015970237 0.0013394033 0.023539504 -211.71285 0 1816400 -211.71285 -211.71285 0.0010540168 0.0026159197 0.0025069768 -0.0019608462 -211.71285 0 1816500 -211.71285 -211.71285 -6.6794021e-05 8.1249819e-06 -0.00021280686 4.2998189e-06 -211.71285 0 1816559 -211.71285 -211.71285 3.6591697e-06 3.6022254e-06 -1.8629923e-06 9.2382759e-06 -211.71285 0 Loop time of 15.7982 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.712839533 -211.712845887 -211.712845887 Force two-norm initial, final = 0.00912477 3.19639e-08 Force max component initial, final = 0.0065967 2.90017e-08 Final line search alpha, max atom move = 1 2.90017e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 93.55 Neigh | 0.067355 | 0.067355 | 0.067355 | 0.0 | 0.43 Comm | 0.215 | 0.215 | 0.215 | 0.0 | 1.36 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.01 Other | | 0.7345 | | | 4.65 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816559 -211.72566 -211.72566 -7.8797327 11.298729 -1.2206317 -33.717295 -211.72566 0 1816600 -211.72574 -211.72574 1.3339091 0.78940978 0.0582193 3.1540984 -211.72574 0 1816700 -211.72575 -211.72575 0.026207284 -0.15990947 -0.69521085 0.93374217 -211.72575 0 1816800 -211.72575 -211.72575 -0.081976122 -0.14630564 -0.02824028 -0.071382446 -211.72575 0 1816900 -211.72575 -211.72575 -0.010583623 -0.010194906 0.11757469 -0.13913065 -211.72575 0 1817000 -211.72575 -211.72575 0.0063237497 0.029283864 -0.00079270332 -0.0095199112 -211.72575 0 1817100 -211.72575 -211.72575 -1.2507202e-05 -0.0044037263 0.0027664431 0.0015997616 -211.72575 0 1817200 -211.72575 -211.72575 -1.313644e-09 2.2034184e-08 2.8280993e-07 -3.0878504e-07 -211.72575 0 1817201 -211.72575 -211.72575 -1.313644e-09 2.2034184e-08 2.8280993e-07 -3.0878504e-07 -211.72575 0 Loop time of 19.8693 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.725662926 -211.725749903 -211.725749903 Force two-norm initial, final = 0.113849 3.25575e-09 Force max component initial, final = 0.105849 9.6938e-10 Final line search alpha, max atom move = 0.5 4.8469e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 92.25 Neigh | 0.28696 | 0.28696 | 0.28696 | 0.0 | 1.44 Comm | 0.29686 | 0.29686 | 0.29686 | 0.0 | 1.49 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.11 Other | | 0.9338 | | | 4.70 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: 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 = 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 : 1817201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817201 -211.75129 -211.75129 -11.020642 28.873387 2.0417639 -63.977076 -211.75129 0 1817300 -211.75159 -211.75159 -2.7524447 -2.6573584 -2.609835 -2.9901407 -211.75159 0 1817400 -211.7516 -211.7516 -0.015547059 0.11338329 -0.20415946 0.044134996 -211.7516 0 1817500 -211.7516 -211.7516 0.051870579 0.036130818 0.077743865 0.041737055 -211.7516 0 1817600 -211.7516 -211.7516 0.085571014 0.045490972 0.15158643 0.059635636 -211.7516 0 1817700 -211.7516 -211.7516 0.010711204 0.014866665 0.023614748 -0.0063478011 -211.7516 0 1817765 -211.7516 -211.7516 1.3179293e-05 0.00027800186 -8.9175688e-05 -0.00014928829 -211.7516 0 Loop time of 17.5572 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.751288129 -211.751603881 -211.751603881 Force two-norm initial, final = 0.22435 1.33607e-06 Force max component initial, final = 0.20083 8.72515e-07 Final line search alpha, max atom move = 1 8.72515e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 92.50 Neigh | 0.35518 | 0.35518 | 0.35518 | 0.0 | 2.02 Comm | 0.28381 | 0.28381 | 0.28381 | 0.0 | 1.62 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.12 Other | | 0.656 | | | 3.74 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: 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 = 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 : 1817765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817765 -211.78908 -211.78908 -17.556633 40.557595 4.2006315 -97.428124 -211.78908 0 1817800 -211.78971 -211.78971 -0.4871462 -1.0094319 -0.26463255 -0.18737419 -211.78971 0 1817900 -211.78977 -211.78977 0.60435078 -0.73046994 1.4885769 1.0549454 -211.78977 0 1818000 -211.78977 -211.78977 0.17505242 0.031040266 0.18837219 0.30574481 -211.78977 0 1818100 -211.78977 -211.78977 0.14073129 0.29471078 0.18216856 -0.054685472 -211.78977 0 1818200 -211.78977 -211.78977 -0.01141752 -0.0076382102 -0.011137463 -0.015476889 -211.78977 0 1818300 -211.78977 -211.78977 -6.8825347e-06 -0.0001036176 0.00010906344 -2.6093449e-05 -211.78977 0 1818388 -211.78977 -211.78977 -2.0462039e-05 -2.8430596e-05 -2.8062627e-05 -4.8928954e-06 -211.78977 0 Loop time of 19.3059 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.789079986 -211.789771112 -211.789771112 Force two-norm initial, final = 0.33714 1.77209e-07 Force max component initial, final = 0.305806 8.92137e-08 Final line search alpha, max atom move = 1 8.92137e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.572 | 17.572 | 17.572 | 0.0 | 91.02 Neigh | 0.50901 | 0.50901 | 0.50901 | 0.0 | 2.64 Comm | 0.33841 | 0.33841 | 0.33841 | 0.0 | 1.75 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.11 Other | | 0.8641 | | | 4.48 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: 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 = 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 : 1818388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818388 -211.83841 -211.83841 -20.26477 52.711116 8.1254005 -121.63083 -211.83841 0 1818400 -211.83933 -211.83933 -0.44273033 -9.3904727 13.253911 -5.1916289 -211.83933 0 1818500 -211.83956 -211.83956 -0.36710052 -0.40038314 -0.80489297 0.10397455 -211.83956 0 1818600 -211.83957 -211.83957 0.15158061 0.1601859 0.12073239 0.17382354 -211.83957 0 1818700 -211.83957 -211.83957 0.014261262 -0.066491633 0.14495595 -0.035680529 -211.83957 0 1818800 -211.83957 -211.83957 -0.00038894444 -0.0034644688 0.0056548968 -0.0033572613 -211.83957 0 1818900 -211.83957 -211.83957 -2.2121965e-05 -9.3440655e-05 -0.00038918412 0.00041625888 -211.83957 0 1819000 -211.83957 -211.83957 -3.6922063e-07 -8.4599139e-06 -1.5897834e-06 8.9420354e-06 -211.83957 0 1819100 -211.83957 -211.83957 -1.2778497e-08 2.5932905e-07 -6.9592313e-08 -2.2807223e-07 -211.83957 0 1819153 -211.83957 -211.83957 9.3566496e-10 -8.3047545e-09 -2.6248401e-10 1.1374233e-08 -211.83957 0 Loop time of 23.7927 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.838412466 -211.839567517 -211.839567517 Force two-norm initial, final = 0.424268 2.93938e-10 Force max component initial, final = 0.381718 7.08959e-11 Final line search alpha, max atom move = 1 7.08959e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.655 | 21.655 | 21.655 | 0.0 | 91.02 Neigh | 0.70501 | 0.70501 | 0.70501 | 0.0 | 2.96 Comm | 0.53007 | 0.53007 | 0.53007 | 0.0 | 2.23 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.01 Other | | 0.9005 | | | 3.78 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: 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 = 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 : 1819153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819153 -211.8981 -211.8981 -24.237999 62.798302 10.370033 -145.88233 -211.8981 0 1819200 -211.89967 -211.89967 -3.3139345 3.437197 -11.224037 -2.1549632 -211.89967 0 1819300 -211.89976 -211.89976 1.8116746 0.50918305 0.60367756 4.3221631 -211.89976 0 1819400 -211.89976 -211.89976 -0.21283502 -0.2004913 -0.040310975 -0.39770278 -211.89976 0 1819500 -211.89976 -211.89976 -0.12722344 -0.20214446 -0.0065016702 -0.1730242 -211.89976 0 1819600 -211.89976 -211.89976 -0.016592324 -0.046057146 0.024054205 -0.027774031 -211.89976 0 1819700 -211.89976 -211.89976 0.00031765801 0.022431352 -0.015943478 -0.0055349004 -211.89976 0 1819800 -211.89976 -211.89976 -0.0058788523 -0.0079385375 -0.018022287 0.0083242673 -211.89976 0 1819900 -211.89976 -211.89976 0.0011895449 0.001317334 0.0012256881 0.0010256127 -211.89976 0 1820000 -211.89976 -211.89976 8.9378733e-07 7.454343e-06 5.7113226e-06 -1.0484304e-05 -211.89976 0 1820100 -211.89976 -211.89976 1.7717952e-08 1.2458502e-08 3.4329502e-08 6.3658512e-09 -211.89976 0 1820200 -211.89976 -211.89976 4.3061672e-10 1.9451057e-09 -2.9933615e-10 -3.5391943e-10 -211.89976 0 1820242 -211.89976 -211.89976 1.0655418e-09 9.5627308e-10 1.8700611e-09 3.7029119e-10 -211.89976 0 Loop time of 33.8127 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 = -211.898097164 -211.899761127 -211.899761127 Force two-norm initial, final = 0.508373 6.76899e-12 Force max component initial, final = 0.457743 5.86694e-12 Final line search alpha, max atom move = 1 5.86694e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.37 | 31.37 | 31.37 | 0.0 | 92.78 Neigh | 0.67555 | 0.67555 | 0.67555 | 0.0 | 2.00 Comm | 0.48147 | 0.48147 | 0.48147 | 0.0 | 1.42 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.07 Other | | 1.262 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1820242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820242 -211.96652 -211.96652 -28.156279 67.165352 11.272743 -162.90693 -211.96652 0 1820300 -211.9686 -211.9686 2.8904568 10.2808 -5.8979957 4.2885664 -211.9686 0 1820400 -211.96871 -211.96871 1.2573037 0.087358404 4.6840413 -0.99948876 -211.96871 0 1820500 -211.96871 -211.96871 -0.24390261 -0.21109211 -0.36338944 -0.15722627 -211.96871 0 1820600 -211.96871 -211.96871 0.074742151 0.286579 -0.10785468 0.045502133 -211.96871 0 1820700 -211.96871 -211.96871 0.16203652 0.1448118 -0.016701837 0.3579996 -211.96871 0 1820800 -211.96871 -211.96871 0.035330882 0.012426438 0.091645826 0.0019203818 -211.96871 0 1820900 -211.96871 -211.96871 0.004466319 0.00058298623 -0.0074967346 0.020312705 -211.96871 0 1820921 -211.96871 -211.96871 -0.00069051561 -0.00043090648 -0.0020060997 0.00036545937 -211.96871 0 Loop time of 21.6944 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.966516766 -211.968711255 -211.968711255 Force two-norm initial, final = 0.564369 1.02007e-05 Force max component initial, final = 0.511057 6.29227e-06 Final line search alpha, max atom move = 1 6.29227e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.426 | 19.426 | 19.426 | 0.0 | 89.55 Neigh | 0.97451 | 0.97451 | 0.97451 | 0.0 | 4.49 Comm | 0.45086 | 0.45086 | 0.45086 | 0.0 | 2.08 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.841 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1820921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820921 -212.04155 -212.04155 -31.408216 69.651517 13.791592 -177.66776 -212.04155 0 1821000 -212.04414 -212.04414 10.841316 19.681154 0.14199249 12.700802 -212.04414 0 1821100 -212.04418 -212.04418 -0.22660668 0.017264836 -0.50999721 -0.18708767 -212.04418 0 1821200 -212.04418 -212.04418 -0.056365191 0.27289077 -0.36371465 -0.078271694 -212.04418 0 1821300 -212.04418 -212.04418 -0.075767446 -0.13590289 -0.019043297 -0.072356155 -212.04418 0 1821400 -212.04418 -212.04418 0.00068257868 -8.7906732e-05 0.00054010941 0.0015955334 -212.04418 0 1821500 -212.04418 -212.04418 -0.00039335116 -0.0010785035 0.0025150275 -0.0026165775 -212.04418 0 1821600 -212.04418 -212.04418 -0.00032566577 -0.0023350751 -0.0018766142 0.003234692 -212.04418 0 1821700 -212.04418 -212.04418 1.1884474e-05 -0.00053144762 0.00027336456 0.00029373649 -212.04418 0 1821792 -212.04418 -212.04418 3.8377708e-09 -6.4307148e-09 -3.6746621e-09 2.1618689e-08 -212.04418 0 Loop time of 27.1817 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.041552081 -212.044178965 -212.044178965 Force two-norm initial, final = 0.611474 1.04035e-10 Force max component initial, final = 0.557229 6.78172e-11 Final line search alpha, max atom move = 1 6.78172e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.767 | 24.767 | 24.767 | 0.0 | 91.12 Neigh | 0.73763 | 0.73763 | 0.73763 | 0.0 | 2.71 Comm | 0.36848 | 0.36848 | 0.36848 | 0.0 | 1.36 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.01 Other | | 1.306 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 1821792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821792 -212.12049 -212.12049 -31.121792 68.069003 20.392342 -181.82672 -212.12049 0 1821800 -212.12237 -212.12237 -1.1531327 2.9045215 8.0458617 -14.409781 -212.12237 0 1821900 -212.12331 -212.12331 -1.3190073 0.49266313 1.7561558 -6.2058408 -212.12331 0 1822000 -212.12335 -212.12335 0.14976597 -1.2614918 -0.0078530009 1.7186427 -212.12335 0 1822100 -212.12337 -212.12337 0.04973661 0.12791815 0.0881424 -0.066850721 -212.12337 0 1822200 -212.12337 -212.12337 0.026748526 0.018722545 0.037982371 0.02354066 -212.12337 0 1822300 -212.12337 -212.12337 -0.0032909644 -0.037990963 0.083254521 -0.05513645 -212.12337 0 1822341 -212.12337 -212.12337 0.0046407371 0.005156246 0.0040414486 0.0047245165 -212.12337 0 Loop time of 18.6654 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.120493681 -212.12336734 -212.12336734 Force two-norm initial, final = 0.624198 3.28009e-05 Force max component initial, final = 0.570123 1.61591e-05 Final line search alpha, max atom move = 1 1.61591e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.705 | 15.705 | 15.705 | 0.0 | 84.14 Neigh | 2.0103 | 2.0103 | 2.0103 | 0.0 | 10.77 Comm | 0.28843 | 0.28843 | 0.28843 | 0.0 | 1.55 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.12 Other | | 0.6404 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 235 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822341 -212.19989 -212.19989 -31.694468 60.190576 27.054536 -182.32852 -212.19989 0 1822400 -212.20251 -212.20251 3.5021512 12.688851 11.474457 -13.656854 -212.20251 0 1822500 -212.20278 -212.20278 -1.0822071 -0.61695649 -3.3609766 0.73131173 -212.20278 0 1822600 -212.2028 -212.2028 -0.047261169 -0.20368984 0.093370723 -0.031464388 -212.2028 0 1822700 -212.2028 -212.2028 -0.025843777 -0.10599035 0.064072058 -0.035613037 -212.2028 0 1822800 -212.2028 -212.2028 0.024526096 0.072181269 0.06009147 -0.058694452 -212.2028 0 1822900 -212.2028 -212.2028 0.00245759 0.002268281 0.0018135304 0.0032909587 -212.2028 0 1823000 -212.2028 -212.2028 -0.00071614955 -0.00088175609 -0.001004954 -0.00026173854 -212.2028 0 1823077 -212.2028 -212.2028 0.0016650159 0.0018771613 0.0018774336 0.0012404529 -212.2028 0 Loop time of 23.3179 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 = -212.19989079 -212.20279639 -212.20279639 Force two-norm initial, final = 0.620001 9.19822e-06 Force max component initial, final = 0.571553 5.88387e-06 Final line search alpha, max atom move = 1 5.88387e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.969 | 20.969 | 20.969 | 0.0 | 89.92 Neigh | 0.97036 | 0.97036 | 0.97036 | 0.0 | 4.16 Comm | 0.44242 | 0.44242 | 0.44242 | 0.0 | 1.90 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.01 Other | | 0.9345 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823077 -212.27581 -212.27581 -31.425132 45.917847 31.984888 -172.17813 -212.27581 0 1823100 -212.27801 -212.27801 9.7711644 35.10904 -17.99353 12.197984 -212.27801 0 1823200 -212.27842 -212.27842 -3.0872817 0.10586916 -6.2432001 -3.1245141 -212.27842 0 1823300 -212.27848 -212.27848 -0.13028175 0.11305477 0.64782076 -1.1517208 -212.27848 0 1823400 -212.27848 -212.27848 -0.1458881 -0.088836479 -0.21176361 -0.13706419 -212.27848 0 1823500 -212.27848 -212.27848 0.0029739922 0.034026575 -0.052924188 0.02781959 -212.27848 0 1823600 -212.27848 -212.27848 0.0014320942 -0.0079067413 0.0052077303 0.0069952935 -212.27848 0 1823700 -212.27848 -212.27848 0.0017041106 -0.00063380981 0.0033093923 0.0024367492 -212.27848 0 1823800 -212.27848 -212.27848 0.00091428983 0.0010501791 0.00078440234 0.00090828809 -212.27848 0 1823821 -212.27848 -212.27848 -6.5586729e-06 0.00010766004 -0.00013555141 8.2153605e-06 -212.27848 0 Loop time of 24.1548 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 = -212.275814857 -212.278479609 -212.278479609 Force two-norm initial, final = 0.579171 5.45676e-07 Force max component initial, final = 0.539601 4.24702e-07 Final line search alpha, max atom move = 1 4.24702e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.153 | 21.153 | 21.153 | 0.0 | 87.57 Neigh | 1.149 | 1.149 | 1.149 | 0.0 | 4.76 Comm | 0.69809 | 0.69809 | 0.69809 | 0.0 | 2.89 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.01 Other | | 1.153 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 182 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 : 1823821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823821 -212.34404 -212.34404 -29.114645 28.397851 40.229276 -155.97106 -212.34404 0 1823900 -212.34617 -212.34617 -0.55014802 0.31118179 -1.1162965 -0.84532935 -212.34617 0 1824000 -212.3462 -212.3462 -0.0029498498 -0.030113484 0.0526792 -0.031415266 -212.3462 0 1824100 -212.3462 -212.3462 -0.10708453 -0.076725825 -0.18815227 -0.056375491 -212.3462 0 1824200 -212.3462 -212.3462 -0.0037376852 -0.0047196066 -0.0061058572 -0.00038759186 -212.3462 0 1824275 -212.3462 -212.3462 -0.00010712295 -0.00022143004 1.2686316e-05 -0.00011262514 -212.3462 0 Loop time of 14.5775 on 1 procs for 454 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.344038923 -212.346203469 -212.346203469 Force two-norm initial, final = 0.522922 7.8281e-07 Force max component initial, final = 0.488694 6.93545e-07 Final line search alpha, max atom move = 1 6.93545e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.214 | 13.214 | 13.214 | 0.0 | 90.65 Neigh | 0.42691 | 0.42691 | 0.42691 | 0.0 | 2.93 Comm | 0.33994 | 0.33994 | 0.33994 | 0.0 | 2.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.017303 | 0.017303 | 0.017303 | 0.0 | 0.12 Other | | 0.5791 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1824275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824275 -212.4004 -212.4004 -23.620655 9.2346328 48.99973 -129.09633 -212.4004 0 1824300 -212.40162 -212.40162 4.0965585 1.7404555 6.0352658 4.5139544 -212.40162 0 1824400 -212.40188 -212.40188 -0.83347527 -2.0936582 0.34892324 -0.75569087 -212.40188 0 1824500 -212.40189 -212.40189 -0.18138595 -0.38616821 -0.13635344 -0.0216362 -212.40189 0 1824600 -212.40189 -212.40189 -0.17218024 -0.19058625 -0.67145988 0.3455054 -212.40189 0 1824700 -212.40189 -212.40189 0.027459421 0.20411812 0.015862613 -0.13760247 -212.40189 0 1824800 -212.40189 -212.40189 -0.00035257766 -0.0075702232 0.0084369399 -0.0019244497 -212.40189 0 1824900 -212.40189 -212.40189 -4.8623284e-06 3.4689404e-05 1.5406038e-05 -6.4682428e-05 -212.40189 0 1825000 -212.40189 -212.40189 2.3282501e-07 -1.2652208e-07 4.1532685e-07 4.0967027e-07 -212.40189 0 1825100 -212.40189 -212.40189 3.3400714e-10 -1.6401103e-08 -6.3372285e-09 2.3740353e-08 -212.40189 0 1825149 -212.40189 -212.40189 -2.5160384e-10 2.0707495e-11 -3.2065588e-09 2.4310398e-09 -212.40189 0 Loop time of 27.2992 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 = -212.400400118 -212.40189202 -212.40189202 Force two-norm initial, final = 0.441924 2.08762e-11 Force max component initial, final = 0.404409 1.00418e-11 Final line search alpha, max atom move = 1 1.00418e-11 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.883 | 24.883 | 24.883 | 0.0 | 91.15 Neigh | 0.83552 | 0.83552 | 0.83552 | 0.0 | 3.06 Comm | 0.54407 | 0.54407 | 0.54407 | 0.0 | 1.99 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.08 Other | | 1.014 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1825149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825149 -212.4416 -212.4416 -15.346593 -13.44064 57.126539 -89.725679 -212.4416 0 1825200 -212.44237 -212.44237 2.1575494 -2.7790497 7.3518035 1.8998943 -212.44237 0 1825300 -212.4424 -212.4424 0.96911705 1.1649663 0.94497209 0.79741272 -212.4424 0 1825400 -212.4424 -212.4424 0.27455868 0.320379 0.51600669 -0.012709666 -212.4424 0 1825500 -212.4424 -212.4424 0.11357295 0.086953925 0.055388401 0.19837652 -212.4424 0 1825600 -212.4424 -212.4424 0.034306682 0.057773839 0.0080881633 0.037058043 -212.4424 0 1825700 -212.4424 -212.4424 -5.0850757e-05 0.00017156044 0.00019912654 -0.00052323925 -212.4424 0 1825800 -212.4424 -212.4424 -6.9738733e-06 -1.9499848e-05 1.5855101e-06 -3.0072821e-06 -212.4424 0 1825900 -212.4424 -212.4424 3.5900657e-06 1.0539511e-05 -2.6221776e-06 2.8528641e-06 -212.4424 0 1826000 -212.4424 -212.4424 1.6897963e-09 3.8523172e-09 2.9157897e-09 -1.6987182e-09 -212.4424 0 1826003 -212.4424 -212.4424 4.7375412e-10 4.4023462e-10 4.4623212e-10 5.3479561e-10 -212.4424 0 Loop time of 26.3168 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 = -212.44160028 -212.442401372 -212.442401372 Force two-norm initial, final = 0.341607 3.08606e-12 Force max component initial, final = 0.281032 1.67533e-12 Final line search alpha, max atom move = 1 1.67533e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.419 | 24.419 | 24.419 | 0.0 | 92.79 Neigh | 0.4389 | 0.4389 | 0.4389 | 0.0 | 1.67 Comm | 0.4487 | 0.4487 | 0.4487 | 0.0 | 1.71 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 0.01 Other | | 1.008 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1826003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826003 -212.46579 -212.46579 -7.1765906 -35.331249 61.753201 -47.951724 -212.46579 0 1826100 -212.46606 -212.46606 1.0593741 2.9896464 -1.128106 1.316582 -212.46606 0 1826200 -212.46607 -212.46607 -0.44559963 0.42726543 -0.85591273 -0.90815159 -212.46607 0 1826300 -212.46608 -212.46608 -0.5788194 -0.2660553 -0.78193747 -0.68846541 -212.46608 0 1826400 -212.46608 -212.46608 -0.003537232 0.00019883091 -0.0058377582 -0.0049727688 -212.46608 0 1826500 -212.46608 -212.46608 -0.00047593713 -0.0054085062 0.0064309631 -0.0024502683 -212.46608 0 1826600 -212.46608 -212.46608 -1.2401043e-05 5.7607909e-05 -5.9113224e-05 -3.5697814e-05 -212.46608 0 1826690 -212.46608 -212.46608 -5.2206316e-06 -1.1360861e-07 -5.1436439e-06 -1.0404642e-05 -212.46608 0 Loop time of 21.1542 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 = -212.465787224 -212.466075795 -212.466075795 Force two-norm initial, final = 0.271235 5.5366e-08 Force max component initial, final = 0.193399 3.25885e-08 Final line search alpha, max atom move = 1 3.25885e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 92.20 Neigh | 0.4784 | 0.4784 | 0.4784 | 0.0 | 2.26 Comm | 0.386 | 0.386 | 0.386 | 0.0 | 1.82 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.08 Other | | 0.7685 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1826690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826690 -212.473 -212.473 -4.4345724 -60.57352 64.063118 -16.793316 -212.473 0 1826700 -212.47308 -212.47308 2.201994 5.556746 6.8037412 -5.7545053 -212.47308 0 1826800 -212.47309 -212.47309 0.087826225 -0.12640237 0.19591173 0.19396932 -212.47309 0 1826900 -212.47309 -212.47309 -0.1139418 -0.14150505 -0.3936471 0.19332675 -212.47309 0 1827000 -212.47309 -212.47309 0.096198044 0.087295461 0.11374272 0.087555953 -212.47309 0 1827100 -212.47309 -212.47309 0.010943015 0.003583701 0.00082481692 0.028420527 -212.47309 0 1827200 -212.47309 -212.47309 -0.039151284 -0.013975364 -0.050785061 -0.052693428 -212.47309 0 1827300 -212.47309 -212.47309 -0.00041650995 -0.01992236 -0.0050712444 0.023744075 -212.47309 0 1827400 -212.47309 -212.47309 -0.0010430767 -0.0010130893 -0.0011227129 -0.00099342803 -212.47309 0 1827500 -212.47309 -212.47309 4.9191616e-06 3.9320159e-06 5.5827714e-06 5.2426976e-06 -212.47309 0 1827600 -212.47309 -212.47309 -1.5306959e-07 -1.564294e-07 -1.6198634e-07 -1.4079302e-07 -212.47309 0 1827684 -212.47309 -212.47309 7.1286049e-10 2.7687793e-10 7.7418312e-10 1.0875204e-09 -212.47309 0 Loop time of 30.5695 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.472999435 -212.473087045 -212.473087045 Force two-norm initial, final = 0.281364 6.69921e-12 Force max component initial, final = 0.200624 3.40579e-12 Final line search alpha, max atom move = 1 3.40579e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.891 | 28.891 | 28.891 | 0.0 | 94.51 Neigh | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.44 Comm | 0.47032 | 0.47032 | 0.47032 | 0.0 | 1.54 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.01 Other | | 1.072 | | | 3.51 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: 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 = 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 : 1827684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827684 -212.4654 -212.4654 5.210595 -74.469514 69.610211 20.491088 -212.4654 0 1827700 -212.46551 -212.46551 -0.64628473 -0.56242444 -0.46397872 -0.91245104 -212.46551 0 1827800 -212.46552 -212.46552 0.088828718 -0.011892096 0.15339732 0.12498093 -212.46552 0 1827900 -212.46552 -212.46552 -0.053600665 -0.10098246 -0.077612642 0.017793105 -212.46552 0 1828000 -212.46552 -212.46552 -0.057338011 -0.10068593 0.16122108 -0.23254919 -212.46552 0 1828100 -212.46552 -212.46552 0.00044241647 -0.00015743537 -0.0014207004 0.0029053852 -212.46552 0 1828200 -212.46552 -212.46552 0.0014345385 0.010001186 -0.0017939932 -0.0039035768 -212.46552 0 1828300 -212.46552 -212.46552 -0.00016684422 0.0023784785 -0.0068613565 0.0039823453 -212.46552 0 1828400 -212.46552 -212.46552 -0.0010253581 -0.0011980821 -0.00082976486 -0.0010482273 -212.46552 0 1828500 -212.46552 -212.46552 -1.7224538e-06 -1.4534304e-06 -1.7640045e-06 -1.9499266e-06 -212.46552 0 1828600 -212.46552 -212.46552 3.3788551e-10 4.7769796e-09 4.5938741e-09 -8.3571971e-09 -212.46552 0 1828700 -212.46552 -212.46552 -5.2121552e-10 -9.2879058e-10 -7.5755569e-10 1.226997e-10 -212.46552 0 1828800 -212.46552 -212.46552 -1.80163e-09 -2.8744008e-09 -1.1584648e-09 -1.3720245e-09 -212.46552 0 1828834 -212.46552 -212.46552 -9.7105906e-12 3.2686849e-10 5.059712e-10 -8.6197146e-10 -212.46552 0 Loop time of 34.8262 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 = -212.465404952 -212.465517856 -212.465517856 Force two-norm initial, final = 0.325892 3.48695e-12 Force max component initial, final = 0.233204 2.69921e-12 Final line search alpha, max atom move = 1 2.69921e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.774 | 32.774 | 32.774 | 0.0 | 94.11 Neigh | 0.18347 | 0.18347 | 0.18347 | 0.0 | 0.53 Comm | 0.47932 | 0.47932 | 0.47932 | 0.0 | 1.38 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0024593 | 0.0024593 | 0.0024593 | 0.0 | 0.01 Other | | 1.386 | | | 3.98 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: 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 = 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 : 1828834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828834 -212.44629 -212.44629 7.0093178 -91.031187 68.638904 43.420237 -212.44629 0 1828900 -212.44656 -212.44656 0.75970043 1.1506376 0.39547819 0.73298547 -212.44656 0 1829000 -212.44656 -212.44656 -0.085796457 -0.23309809 -0.12556701 0.10127573 -212.44656 0 1829100 -212.44656 -212.44656 0.091761447 0.12332763 0.20712825 -0.055171544 -212.44656 0 1829200 -212.44656 -212.44656 -0.11084895 -0.22862387 0.0077172937 -0.11164029 -212.44656 0 1829300 -212.44656 -212.44656 0.00059931161 0.00069637391 0.00071742159 0.00038413933 -212.44656 0 1829400 -212.44656 -212.44656 5.7899574e-06 -5.2751961e-05 6.3485157e-05 6.6366764e-06 -212.44656 0 1829406 -212.44656 -212.44656 2.609303e-05 0.00010173355 0.00015436309 -0.00017781756 -212.44656 0 Loop time of 17.6441 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.446294725 -212.446560636 -212.446560636 Force two-norm initial, final = 0.383242 8.04906e-07 Force max component initial, final = 0.285076 5.56811e-07 Final line search alpha, max atom move = 1 5.56811e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.282 | 16.282 | 16.282 | 0.0 | 92.28 Neigh | 0.34723 | 0.34723 | 0.34723 | 0.0 | 1.97 Comm | 0.26305 | 0.26305 | 0.26305 | 0.0 | 1.49 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.01 Other | | 0.7506 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1829406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829406 -212.46932 -212.46932 -5.8222196 4.1223215 26.141624 -47.730604 -212.46932 0 1829500 -212.46956 -212.46956 -0.13311376 4.0259104 -4.6462872 0.2210355 -212.46956 0 1829600 -212.46956 -212.46956 0.16645132 0.67583766 0.12306038 -0.29954408 -212.46956 0 1829700 -212.46956 -212.46956 -0.047442063 -0.079810025 -0.047232224 -0.01528394 -212.46956 0 1829800 -212.46956 -212.46956 -0.00010659857 -0.00044991629 -0.00043961209 0.00056973265 -212.46956 0 1829900 -212.46956 -212.46956 -9.5612938e-07 -3.1939668e-06 5.4184926e-07 -2.1627063e-07 -212.46956 0 1830000 -212.46956 -212.46956 7.1990367e-08 1.5311776e-07 1.0461529e-07 -4.1761947e-08 -212.46956 0 1830025 -212.46956 -212.46956 -1.7518546e-08 -3.8647006e-08 -1.0128764e-09 -1.2895756e-08 -212.46956 0 Loop time of 19.1953 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 = -212.469323871 -212.46956395 -212.46956395 Force two-norm initial, final = 0.174486 1.28232e-10 Force max component initial, final = 0.149481 1.21029e-10 Final line search alpha, max atom move = 1 1.21029e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.772 | 17.772 | 17.772 | 0.0 | 92.59 Neigh | 0.4075 | 0.4075 | 0.4075 | 0.0 | 2.12 Comm | 0.2154 | 0.2154 | 0.2154 | 0.0 | 1.12 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.11 Other | | 0.7779 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1830025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830025 -212.44615 -212.44615 6.7766373 -97.07059 69.289739 48.110763 -212.44615 0 1830100 -212.44649 -212.44649 -1.2737758 -3.8733224 -1.7168672 1.7688622 -212.44649 0 1830200 -212.44649 -212.44649 0.041776196 -0.1468805 -0.15880093 0.43101002 -212.44649 0 1830300 -212.4465 -212.4465 0.078866473 0.28682525 -0.092323979 0.042098149 -212.4465 0 1830400 -212.4465 -212.4465 0.12505353 0.12354368 0.1153438 0.13627311 -212.4465 0 1830500 -212.4465 -212.4465 0.020293186 -0.017089418 -0.0089373038 0.086906281 -212.4465 0 1830600 -212.4465 -212.4465 0.00080694466 -0.00099410146 -0.0020103505 0.0054252859 -212.4465 0 1830700 -212.4465 -212.4465 0.0013509442 -0.0020404316 0.0031351513 0.0029581129 -212.4465 0 1830800 -212.4465 -212.4465 4.7604205e-05 5.5785738e-05 5.1864368e-05 3.5162511e-05 -212.4465 0 1830900 -212.4465 -212.4465 2.0569219e-07 2.1211977e-07 2.410475e-07 1.639093e-07 -212.4465 0 1831000 -212.4465 -212.4465 3.7697336e-09 7.1243681e-09 8.505549e-09 -4.3207164e-09 -212.4465 0 1831081 -212.4465 -212.4465 -3.9368997e-09 -3.2172638e-09 -3.4196848e-09 -5.1737506e-09 -212.4465 0 Loop time of 32.3866 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 = -212.446153477 -212.446495397 -212.446495397 Force two-norm initial, final = 0.404364 3.93684e-11 Force max component initial, final = 0.303991 1.62007e-11 Final line search alpha, max atom move = 1 1.62007e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.115 | 30.115 | 30.115 | 0.0 | 92.99 Neigh | 0.35561 | 0.35561 | 0.35561 | 0.0 | 1.10 Comm | 0.50364 | 0.50364 | 0.50364 | 0.0 | 1.56 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.038946 | 0.038946 | 0.038946 | 0.0 | 0.12 Other | | 1.373 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831081 -212.41908 -212.41908 9.6292357 -90.856434 62.059574 57.684567 -212.41908 0 1831100 -212.41944 -212.41944 -10.137764 6.8503542 -17.92101 -19.342637 -212.41944 0 1831200 -212.41949 -212.41949 0.031279974 1.2501878 -1.1255278 -0.030820078 -212.41949 0 1831300 -212.41949 -212.41949 -0.14415396 -0.42705156 0.25020528 -0.2556156 -212.41949 0 1831400 -212.41949 -212.41949 0.14761068 0.44102314 -0.18431407 0.18612298 -212.41949 0 1831500 -212.41949 -212.41949 0.034138385 0.035915684 0.14513166 -0.078632184 -212.41949 0 1831600 -212.41949 -212.41949 0.0039957995 0.0092307594 0.049820952 -0.047064313 -212.41949 0 1831700 -212.41949 -212.41949 0.024563923 0.019748965 0.033047868 0.020894936 -212.41949 0 1831800 -212.41949 -212.41949 0.0063838459 -0.025543553 0.037575546 0.0071195445 -212.41949 0 1831900 -212.41949 -212.41949 7.0978646e-06 0.00018718429 0.00015215043 -0.00031804113 -212.41949 0 1832000 -212.41949 -212.41949 1.3457465e-07 2.0366815e-07 2.7401156e-08 1.7265465e-07 -212.41949 0 1832100 -212.41949 -212.41949 2.419361e-09 1.0221308e-08 -1.1775042e-09 -1.7857204e-09 -212.41949 0 1832200 -212.41949 -212.41949 6.8421147e-09 8.166769e-09 1.1515467e-08 8.4410852e-10 -212.41949 0 1832213 -212.41949 -212.41949 5.0563886e-10 -2.3187334e-09 -9.4122529e-10 4.7768753e-09 -212.41949 0 Loop time of 34.6974 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.419076451 -212.41948903 -212.41948903 Force two-norm initial, final = 0.391415 1.6953e-11 Force max component initial, final = 0.284543 1.49586e-11 Final line search alpha, max atom move = 1 1.49586e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.543 | 32.543 | 32.543 | 0.0 | 93.79 Neigh | 0.31879 | 0.31879 | 0.31879 | 0.0 | 0.92 Comm | 0.56261 | 0.56261 | 0.56261 | 0.0 | 1.62 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0025303 | 0.0025303 | 0.0025303 | 0.0 | 0.01 Other | | 1.27 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832213 -212.39185 -212.39185 9.7271895 -85.04759 52.302671 61.926488 -212.39185 0 1832300 -212.39225 -212.39225 -0.15967426 -0.4200975 0.14935567 -0.20828096 -212.39225 0 1832400 -212.39226 -212.39226 -0.0061419993 -0.032896471 -0.072191754 0.086662227 -212.39226 0 1832500 -212.39226 -212.39226 -0.0021922578 0.22534506 -0.0016251606 -0.23029667 -212.39226 0 1832600 -212.39226 -212.39226 -0.0014026245 -0.0010055314 -0.0020061931 -0.001196149 -212.39226 0 1832700 -212.39226 -212.39226 -4.6685236e-05 -4.3182542e-05 -5.5150108e-05 -4.1723058e-05 -212.39226 0 1832800 -212.39226 -212.39226 -4.8682623e-07 -4.3884192e-08 2.0575521e-08 -1.43717e-06 -212.39226 0 1832900 -212.39226 -212.39226 -4.868519e-08 -6.0610383e-08 -5.2462188e-08 -3.2982999e-08 -212.39226 0 1833000 -212.39226 -212.39226 -4.8279491e-09 1.2026882e-08 -1.4243753e-08 -1.2266977e-08 -212.39226 0 1833100 -212.39226 -212.39226 3.1970975e-09 1.8198229e-09 7.430642e-09 3.408275e-10 -212.39226 0 1833110 -212.39226 -212.39226 -3.6950175e-10 9.1719214e-09 -6.4002604e-09 -3.8801662e-09 -212.39226 0 Loop time of 27.6681 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39184759 -212.39225718 -212.39225718 Force two-norm initial, final = 0.370503 3.71991e-11 Force max component initial, final = 0.266367 2.87377e-11 Final line search alpha, max atom move = 1 2.87377e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.505 | 25.505 | 25.505 | 0.0 | 92.18 Neigh | 0.51883 | 0.51883 | 0.51883 | 0.0 | 1.88 Comm | 0.39454 | 0.39454 | 0.39454 | 0.0 | 1.43 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.038744 | 0.038744 | 0.038744 | 0.0 | 0.14 Other | | 1.21 | | | 4.37 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: 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 = 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 : 1833110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833110 -212.3675 -212.3675 10.520182 -67.029192 42.696192 55.893546 -212.3675 0 1833200 -212.36782 -212.36782 -0.17893443 -0.4504765 1.6975461 -1.7838729 -212.36782 0 1833300 -212.36783 -212.36783 -0.090864194 -0.17241988 0.042739905 -0.14291261 -212.36783 0 1833400 -212.36783 -212.36783 0.013724473 -0.02208994 -0.0072671841 0.070530543 -212.36783 0 1833500 -212.36783 -212.36783 -0.00097268947 0.0017029987 -0.0027241119 -0.0018969552 -212.36783 0 1833600 -212.36783 -212.36783 -0.00082168336 -0.00040893484 -0.00073409445 -0.0013220208 -212.36783 0 1833700 -212.36783 -212.36783 -4.7413354e-06 -2.5552174e-06 -6.6800373e-06 -4.9887515e-06 -212.36783 0 1833800 -212.36783 -212.36783 -1.9390335e-06 -1.593342e-06 -3.2383958e-06 -9.8536265e-07 -212.36783 0 1833900 -212.36783 -212.36783 -1.588736e-09 -4.7751873e-09 1.3849731e-09 -1.3759938e-09 -212.36783 0 1834000 -212.36783 -212.36783 4.6454683e-09 1.8011539e-09 5.4011889e-09 6.7340621e-09 -212.36783 0 1834100 -212.36783 -212.36783 -9.5606003e-10 -1.2023055e-09 7.5974618e-10 -2.4256208e-09 -212.36783 0 1834184 -212.36783 -212.36783 -6.0983219e-11 3.4896471e-10 2.1089476e-09 -2.640862e-09 -212.36783 0 Loop time of 32.9588 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 = -212.367503288 -212.367828712 -212.367828712 Force two-norm initial, final = 0.306792 1.08777e-11 Force max component initial, final = 0.209947 8.27089e-12 Final line search alpha, max atom move = 1 8.27089e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.026 | 31.026 | 31.026 | 0.0 | 94.14 Neigh | 0.19861 | 0.19861 | 0.19861 | 0.0 | 0.60 Comm | 0.37473 | 0.37473 | 0.37473 | 0.0 | 1.14 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.06 Other | | 1.34 | | | 4.07 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: 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 = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834184 -212.34841 -212.34841 7.1502264 -52.031606 30.016643 43.465643 -212.34841 0 1834200 -212.34857 -212.34857 0.78901701 3.4583232 -0.13831356 -0.95295859 -212.34857 0 1834300 -212.34861 -212.34861 0.053749694 0.24007402 -0.3246106 0.24578566 -212.34861 0 1834400 -212.34861 -212.34861 0.058959173 0.023607272 0.049332236 0.10393801 -212.34861 0 1834500 -212.34861 -212.34861 -0.0007585144 0.0054076678 0.0019988974 -0.0096821084 -212.34861 0 1834600 -212.34861 -212.34861 -0.00011973789 0.0027031704 -0.0023987607 -0.00066362337 -212.34861 0 1834700 -212.34861 -212.34861 -2.373661e-05 2.8098409e-05 0.00028365329 -0.00038296153 -212.34861 0 1834800 -212.34861 -212.34861 -3.6652446e-07 -2.3107162e-07 -3.0096294e-07 -5.6753881e-07 -212.34861 0 1834900 -212.34861 -212.34861 3.7474388e-09 5.0307475e-09 3.4597568e-09 2.7518121e-09 -212.34861 0 1834937 -212.34861 -212.34861 3.9472258e-10 -1.658586e-10 1.9324319e-10 1.1567832e-09 -212.34861 0 Loop time of 23.1631 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 = -212.348414389 -212.348608456 -212.348608456 Force two-norm initial, final = 0.234244 9.20932e-12 Force max component initial, final = 0.162983 3.62324e-12 Final line search alpha, max atom move = 1 3.62324e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.355 | 21.355 | 21.355 | 0.0 | 92.19 Neigh | 0.27865 | 0.27865 | 0.27865 | 0.0 | 1.20 Comm | 0.39433 | 0.39433 | 0.39433 | 0.0 | 1.70 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.10 Other | | 1.113 | | | 4.81 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: 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 = 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 : 1834937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834937 -212.33632 -212.33632 6.0480153 -27.320485 17.671679 27.792851 -212.33632 0 1835000 -212.3364 -212.3364 -0.20986808 -0.39000806 -0.19624744 -0.043348749 -212.3364 0 1835100 -212.3364 -212.3364 -0.041551196 -0.037683215 -0.050440272 -0.036530103 -212.3364 0 1835200 -212.3364 -212.3364 -0.0050935918 -0.023425738 0.00030179427 0.0078431688 -212.3364 0 1835292 -212.3364 -212.3364 -4.968359e-06 -3.4898935e-06 -1.2612471e-05 1.1972872e-06 -212.3364 0 Loop time of 11.0723 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.336321462 -212.336399824 -212.336399824 Force two-norm initial, final = 0.135497 1.72384e-06 Force max component initial, final = 0.0870628 3.18051e-07 Final line search alpha, max atom move = 0.5 1.59026e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.114 | 10.114 | 10.114 | 0.0 | 91.34 Neigh | 0.26985 | 0.26985 | 0.26985 | 0.0 | 2.44 Comm | 0.16436 | 0.16436 | 0.16436 | 0.0 | 1.48 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.01 Other | | 0.5236 | | | 4.73 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: 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 = 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 : 1835292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835292 -212.33227 -212.33227 3.2689959 -8.6029686 5.4484433 12.961513 -212.33227 0 1835300 -212.33228 -212.33228 0.57766762 -5.0697071 4.1336546 2.6690553 -212.33228 0 1835400 -212.33229 -212.33229 0.092884451 0.059809809 -0.028471694 0.24731524 -212.33229 0 1835500 -212.33229 -212.33229 -0.11121929 -0.10494154 -0.19653533 -0.032180987 -212.33229 0 1835600 -212.33229 -212.33229 -0.0015101845 0.010801125 0.0013252172 -0.016656896 -212.33229 0 1835700 -212.33229 -212.33229 -0.0014177684 0.00039588691 0.0010380536 -0.0056872458 -212.33229 0 1835705 -212.33229 -212.33229 0.00017000471 0.00018181755 0.00016937477 0.0001588218 -212.33229 0 Loop time of 12.5376 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.332272643 -212.332287129 -212.332287129 Force two-norm initial, final = 0.0522392 1.92406e-06 Force max component initial, final = 0.0406043 5.69607e-07 Final line search alpha, max atom move = 1 5.69607e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.685 | 11.685 | 11.685 | 0.0 | 93.20 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 1.04 Comm | 0.19084 | 0.19084 | 0.19084 | 0.0 | 1.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.5311 | | | 4.24 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835705 -212.33656 -212.33656 -3.8922748 8.6729733 -6.9036083 -13.446189 -212.33656 0 1835800 -212.33658 -212.33658 0.13175982 -0.51428974 0.21606407 0.69350512 -212.33658 0 1835900 -212.33658 -212.33658 -0.29533487 -0.66623919 -0.042327298 -0.17743813 -212.33658 0 1836000 -212.33658 -212.33658 0.20664775 0.075360445 0.13364188 0.41094092 -212.33658 0 1836100 -212.33658 -212.33658 0.024147576 -0.19221166 0.2044197 0.060234678 -212.33658 0 1836200 -212.33658 -212.33658 0.00062223439 0.0067352109 -0.003748165 -0.0011203428 -212.33658 0 1836244 -212.33658 -212.33658 0.00030067262 0.00038103243 0.00039782582 0.00012315961 -212.33658 0 Loop time of 16.4511 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.336564142 -212.336578854 -212.336578854 Force two-norm initial, final = 0.0551232 1.95544e-06 Force max component initial, final = 0.0421235 1.24628e-06 Final line search alpha, max atom move = 1 1.24628e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.486 | 15.486 | 15.486 | 0.0 | 94.14 Neigh | 0.068385 | 0.068385 | 0.068385 | 0.0 | 0.42 Comm | 0.29017 | 0.29017 | 0.29017 | 0.0 | 1.76 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.01 Other | | 0.6048 | | | 3.68 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: 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 = 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 : 1836244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836244 -212.34886 -212.34886 -7.3671815 25.785965 -19.332578 -28.554931 -212.34886 0 1836300 -212.34893 -212.34893 0.7487472 -0.77412984 1.7693325 1.2510389 -212.34893 0 1836400 -212.34894 -212.34894 -0.27983631 -0.83235968 -0.5955397 0.58839046 -212.34894 0 1836500 -212.34894 -212.34894 -0.17968059 -0.53307013 0.20333193 -0.20930355 -212.34894 0 1836600 -212.34894 -212.34894 0.019525551 -0.13104667 -0.039743502 0.22936683 -212.34894 0 1836700 -212.34894 -212.34894 -0.099633887 -0.021015066 -0.11850886 -0.15937773 -212.34894 0 1836800 -212.34894 -212.34894 -0.0046626994 -0.0046932889 0.0085288803 -0.01782369 -212.34894 0 1836900 -212.34894 -212.34894 -1.6572054e-06 2.2978573e-06 -3.673454e-06 -3.5960196e-06 -212.34894 0 1837000 -212.34894 -212.34894 2.1813603e-08 1.5021802e-06 4.1242927e-06 -5.5610321e-06 -212.34894 0 1837100 -212.34894 -212.34894 -2.4462859e-08 -3.053858e-08 -1.5413437e-08 -2.7436559e-08 -212.34894 0 1837200 -212.34894 -212.34894 9.928818e-11 4.1965289e-10 -1.4872903e-10 2.694068e-11 -212.34894 0 1837203 -212.34894 -212.34894 -9.0632042e-11 6.1653601e-11 5.9840016e-10 -9.3194989e-10 -212.34894 0 Loop time of 29.3707 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.348861929 -212.348939988 -212.348939988 Force two-norm initial, final = 0.13627 3.62856e-12 Force max component initial, final = 0.0894532 2.91958e-12 Final line search alpha, max atom move = 1 2.91958e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.453 | 27.453 | 27.453 | 0.0 | 93.47 Neigh | 0.27262 | 0.27262 | 0.27262 | 0.0 | 0.93 Comm | 0.50328 | 0.50328 | 0.50328 | 0.0 | 1.71 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.059128 | 0.059128 | 0.059128 | 0.0 | 0.20 Other | | 1.082 | | | 3.68 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: 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 = 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 : 1837203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837203 -212.36816 -212.36816 -9.1837226 48.174614 -31.355505 -44.370277 -212.36816 0 1837300 -212.36834 -212.36834 0.12613802 -0.44119397 -0.30539032 1.1249983 -212.36834 0 1837400 -212.36835 -212.36835 0.04149246 0.16561382 0.27458022 -0.31571666 -212.36835 0 1837500 -212.36835 -212.36835 0.29101487 0.40851069 0.16116379 0.30337012 -212.36835 0 1837600 -212.36835 -212.36835 0.036452949 0.118337 0.1371442 -0.14612235 -212.36835 0 1837700 -212.36835 -212.36835 0.003999921 0.012444742 -0.0038003925 0.0033554137 -212.36835 0 1837800 -212.36835 -212.36835 6.8144989e-06 3.0379682e-05 5.1387347e-05 -6.1323532e-05 -212.36835 0 1837900 -212.36835 -212.36835 4.638733e-07 -4.9611891e-06 1.5768157e-06 4.7759932e-06 -212.36835 0 1838000 -212.36835 -212.36835 3.9029328e-07 2.1877294e-06 -7.7283389e-07 -2.4401563e-07 -212.36835 0 1838100 -212.36835 -212.36835 2.0122845e-07 7.4145346e-07 -3.6324843e-07 2.2548033e-07 -212.36835 0 1838200 -212.36835 -212.36835 4.4749751e-07 7.0689613e-07 -5.9018817e-07 1.2257846e-06 -212.36835 0 1838280 -212.36835 -212.36835 3.2540308e-08 8.9585122e-08 -3.1838598e-08 3.9874401e-08 -212.36835 0 Loop time of 32.9585 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 = -212.368157291 -212.368348805 -212.368348805 Force two-norm initial, final = 0.229413 4.98627e-10 Force max component initial, final = 0.150908 2.80558e-10 Final line search alpha, max atom move = 1 2.80558e-10 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.934 | 30.934 | 30.934 | 0.0 | 93.86 Neigh | 0.29937 | 0.29937 | 0.29937 | 0.0 | 0.91 Comm | 0.49662 | 0.49662 | 0.49662 | 0.0 | 1.51 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.059382 | 0.059382 | 0.059382 | 0.0 | 0.18 Other | | 1.169 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 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 : 1838280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838280 -212.39275 -212.39275 -11.37119 64.791553 -42.572253 -56.332871 -212.39275 0 1838300 -212.39303 -212.39303 -9.1871657 -9.571901 -20.393664 2.4040681 -212.39303 0 1838400 -212.39306 -212.39306 0.296545 0.18046428 0.3331487 0.37602203 -212.39306 0 1838500 -212.39307 -212.39307 -0.37949346 -0.66964756 0.10701077 -0.57584357 -212.39307 0 1838600 -212.39307 -212.39307 -0.0076880411 -0.0063734771 -0.012093421 -0.0045972254 -212.39307 0 1838700 -212.39307 -212.39307 -0.0019352792 -0.013441747 0.00012672677 0.0075091832 -212.39307 0 1838788 -212.39307 -212.39307 -3.2293872e-05 -2.9106361e-05 -3.297512e-05 -3.4800134e-05 -212.39307 0 Loop time of 15.9894 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39274885 -212.393065704 -212.393065704 Force two-norm initial, final = 0.302565 3.2494e-07 Force max component initial, final = 0.202949 1.09015e-07 Final line search alpha, max atom move = 1 1.09015e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.593 | 14.593 | 14.593 | 0.0 | 91.27 Neigh | 0.30805 | 0.30805 | 0.30805 | 0.0 | 1.93 Comm | 0.22293 | 0.22293 | 0.22293 | 0.0 | 1.39 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.13 Other | | 0.8438 | | | 5.28 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: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1838788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838788 -212.42029 -212.42029 -12.158287 79.369631 -52.132154 -63.712337 -212.42029 0 1838800 -212.42061 -212.42061 -1.6212367 -2.3007267 -2.2513097 -0.31167377 -212.42061 0 1838900 -212.4207 -212.4207 -0.032456095 -0.17769331 -0.21757434 0.29789937 -212.4207 0 1839000 -212.4207 -212.4207 0.005681261 0.45716217 -0.13937602 -0.30074237 -212.4207 0 1839100 -212.4207 -212.4207 0.052206891 0.042367885 0.052919221 0.061333567 -212.4207 0 1839200 -212.4207 -212.4207 -3.5772597e-05 -6.3870158e-05 -1.7107573e-05 -2.6340059e-05 -212.4207 0 1839300 -212.4207 -212.4207 -8.5795125e-07 1.3817112e-07 -1.7267611e-06 -9.8526381e-07 -212.4207 0 1839400 -212.4207 -212.4207 -8.8422524e-10 5.6244669e-09 -8.4178815e-09 1.407388e-10 -212.4207 0 1839499 -212.4207 -212.4207 5.9951431e-10 7.1783974e-10 2.7581364e-10 8.0488957e-10 -212.4207 0 Loop time of 21.9403 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420289154 -212.42070053 -212.42070053 Force two-norm initial, final = 0.360648 4.72749e-12 Force max component initial, final = 0.248594 2.52127e-12 Final line search alpha, max atom move = 1 2.52127e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.267 | 20.267 | 20.267 | 0.0 | 92.37 Neigh | 0.25746 | 0.25746 | 0.25746 | 0.0 | 1.17 Comm | 0.32289 | 0.32289 | 0.32289 | 0.0 | 1.47 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 1.091 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1839499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839499 -212.44768 -212.44768 -12.005946 85.547338 -61.928484 -59.636691 -212.44768 0 1839500 -212.44778 -212.44778 12.581052 15.753228 -1.1998621 23.189791 -212.44778 0 1839600 -212.4481 -212.4481 0.016596006 0.62203563 0.13086518 -0.7031128 -212.4481 0 1839700 -212.4481 -212.4481 0.014904865 0.18052774 -0.19039737 0.054584221 -212.4481 0 1839800 -212.4481 -212.4481 -0.012923271 -0.02318777 -0.023126225 0.0075441809 -212.4481 0 1839900 -212.4481 -212.4481 0.010851145 0.0083075623 0.011097548 0.013148323 -212.4481 0 1840000 -212.4481 -212.4481 -9.2974767e-07 -4.2621774e-05 4.1099957e-05 -1.2674255e-06 -212.4481 0 1840100 -212.4481 -212.4481 -2.3440781e-06 -2.6598751e-06 -2.2217021e-06 -2.1506569e-06 -212.4481 0 1840200 -212.4481 -212.4481 -1.8394837e-08 -3.3766277e-08 -1.5860881e-08 -5.5573529e-09 -212.4481 0 1840300 -212.4481 -212.4481 -4.8101559e-09 -8.5362381e-09 2.5092721e-09 -8.4035015e-09 -212.4481 0 1840390 -212.4481 -212.4481 -3.48648e-10 -7.1334313e-10 -1.5634929e-11 -3.1696595e-10 -212.4481 0 Loop time of 27.5264 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.447682856 -212.448098368 -212.448098368 Force two-norm initial, final = 0.38215 2.99753e-12 Force max component initial, final = 0.267923 2.2331e-12 Final line search alpha, max atom move = 1 2.2331e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.84 | 25.84 | 25.84 | 0.0 | 93.87 Neigh | 0.29591 | 0.29591 | 0.29591 | 0.0 | 1.07 Comm | 0.45513 | 0.45513 | 0.45513 | 0.0 | 1.65 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.08 Other | | 0.913 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1840390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840390 -212.47111 -212.47111 -9.8181381 91.03157 -68.091656 -52.394328 -212.47111 0 1840400 -212.47138 -212.47138 -21.846747 -25.90815 -9.9187421 -29.713348 -212.47138 0 1840500 -212.47145 -212.47145 0.67534729 0.24143839 1.1102793 0.67432415 -212.47145 0 1840600 -212.47145 -212.47145 -0.013233491 -0.0019851138 0.055960605 -0.093675964 -212.47145 0 1840700 -212.47145 -212.47145 0.01690127 -0.052186063 0.020898499 0.081991375 -212.47145 0 1840800 -212.47145 -212.47145 -0.00054460224 4.4125839e-06 -0.00097212248 -0.00066609684 -212.47145 0 1840826 -212.47145 -212.47145 -0.00040138151 -0.00023787085 -0.00034955034 -0.00061672334 -212.47145 0 Loop time of 13.8679 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.471108231 -212.471452461 -212.471452461 Force two-norm initial, final = 0.393635 2.5387e-06 Force max component initial, final = 0.285077 1.93153e-06 Final line search alpha, max atom move = 1 1.93153e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.605 | 12.605 | 12.605 | 0.0 | 90.89 Neigh | 0.51807 | 0.51807 | 0.51807 | 0.0 | 3.74 Comm | 0.23458 | 0.23458 | 0.23458 | 0.0 | 1.69 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.01 Other | | 0.5095 | | | 3.67 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: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 1840826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840826 -212.4865 -212.4865 -6.728106 88.164831 -72.910198 -35.438952 -212.4865 0 1840900 -212.48671 -212.48671 -1.1971516 -0.67574616 -2.4313184 -0.4843903 -212.48671 0 1841000 -212.48671 -212.48671 0.017723738 0.0038140631 -0.027684429 0.077041579 -212.48671 0 1841100 -212.48671 -212.48671 0.078493221 0.062982513 0.12014235 0.052354801 -212.48671 0 1841200 -212.48671 -212.48671 0.041277048 0.14284635 -0.025240813 0.0062256039 -212.48671 0 1841300 -212.48671 -212.48671 0.00010634302 0.0032080322 -0.0019993729 -0.00088963029 -212.48671 0 1841400 -212.48671 -212.48671 -5.4876677e-06 2.5344816e-06 -1.238159e-05 -6.6158949e-06 -212.48671 0 1841500 -212.48671 -212.48671 8.9302739e-07 8.7375445e-07 5.3947315e-07 1.2658546e-06 -212.48671 0 1841589 -212.48671 -212.48671 5.2789002e-09 8.8474515e-09 2.4763736e-08 -1.7774487e-08 -212.48671 0 Loop time of 23.1724 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.486502897 -212.486712822 -212.486712822 Force two-norm initial, final = 0.375822 1.02842e-10 Force max component initial, final = 0.276083 7.75684e-11 Final line search alpha, max atom move = 1 7.75684e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 94.05 Neigh | 0.1425 | 0.1425 | 0.1425 | 0.0 | 0.61 Comm | 0.31937 | 0.31937 | 0.31937 | 0.0 | 1.38 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.01 Other | | 0.9142 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1841589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841589 -212.48996 -212.48996 -1.3089258 78.562362 -74.810754 -7.6783848 -212.48996 0 1841600 -212.49005 -212.49005 -0.39313682 -0.27802196 -0.57645906 -0.32492945 -212.49005 0 1841700 -212.49006 -212.49006 0.19610468 0.1391943 0.20096944 0.24815029 -212.49006 0 1841800 -212.49006 -212.49006 0.046857328 0.085539332 0.052085456 0.0029471954 -212.49006 0 1841900 -212.49006 -212.49006 0.00030822463 0.0015052833 -0.00098863253 0.00040802316 -212.49006 0 1841959 -212.49006 -212.49006 -0.00020357192 -0.00020355778 -0.00020065078 -0.00020650719 -212.49006 0 Loop time of 11.3688 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.489957137 -212.490055851 -212.490055851 Force two-norm initial, final = 0.340642 1.2134e-06 Force max component initial, final = 0.246002 6.46647e-07 Final line search alpha, max atom move = 1 6.46647e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 93.98 Neigh | 0.11931 | 0.11931 | 0.11931 | 0.0 | 1.05 Comm | 0.14753 | 0.14753 | 0.14753 | 0.0 | 1.30 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.4164 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1841959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841959 -212.4782 -212.4782 7.049322 64.607809 -73.231771 29.771928 -212.4782 0 1842000 -212.47834 -212.47834 -0.51793349 -1.0341765 -0.73992826 0.22030427 -212.47834 0 1842100 -212.47834 -212.47834 0.21524224 0.26599441 0.1455262 0.2342061 -212.47834 0 1842200 -212.47834 -212.47834 -0.29529405 -0.080380552 -0.42861267 -0.37688894 -212.47834 0 1842300 -212.47834 -212.47834 -0.060068188 -0.42933129 0.11973851 0.12938822 -212.47834 0 1842400 -212.47834 -212.47834 0.0011532664 0.010763009 -0.010113488 0.0028102775 -212.47834 0 1842500 -212.47834 -212.47834 4.7712366e-05 9.401745e-05 0.00029478565 -0.000245666 -212.47834 0 1842600 -212.47834 -212.47834 6.7001828e-07 3.9524211e-07 8.5257979e-07 7.6223295e-07 -212.47834 0 1842700 -212.47834 -212.47834 -4.3153627e-08 -1.6905645e-07 1.3483284e-07 -9.5237274e-08 -212.47834 0 1842729 -212.47834 -212.47834 -2.3373432e-08 -7.726271e-08 2.4215511e-08 -1.7073097e-08 -212.47834 0 Loop time of 23.6015 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.478195297 -212.478341231 -212.478341231 Force two-norm initial, final = 0.3203 2.66678e-10 Force max component initial, final = 0.229309 2.41872e-10 Final line search alpha, max atom move = 1 2.41872e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.043 | 22.043 | 22.043 | 0.0 | 93.39 Neigh | 0.14206 | 0.14206 | 0.14206 | 0.0 | 0.60 Comm | 0.3502 | 0.3502 | 0.3502 | 0.0 | 1.48 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.01 Other | | 1.065 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1842729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842729 -212.44944 -212.44944 10.349894 39.866807 -70.065794 61.248668 -212.44944 0 1842800 -212.44985 -212.44985 1.1427124 0.47883212 1.6573808 1.2919242 -212.44985 0 1842900 -212.44986 -212.44986 -0.052453719 0.19205217 -0.30241873 -0.046994597 -212.44986 0 1843000 -212.44986 -212.44986 0.27483916 0.20078153 0.41255488 0.21118108 -212.44986 0 1843100 -212.44986 -212.44986 0.048434976 0.039943691 0.047613905 0.057747333 -212.44986 0 1843200 -212.44986 -212.44986 -0.0033555991 0.0079950981 0.015822486 -0.033884381 -212.44986 0 1843300 -212.44986 -212.44986 -0.018504766 0.00018384345 -0.012835779 -0.042862362 -212.44986 0 1843400 -212.44986 -212.44986 -0.002142204 -0.004351552 -0.004512759 0.0024376991 -212.44986 0 1843457 -212.44986 -212.44986 0.0018675024 0.0022315316 0.0036585699 -0.00028759438 -212.44986 0 Loop time of 22.9035 on 1 procs for 728 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 = -212.449440721 -212.449861594 -212.449861594 Force two-norm initial, final = 0.320244 1.35409e-05 Force max component initial, final = 0.219404 1.14604e-05 Final line search alpha, max atom move = 1 1.14604e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.267 | 21.267 | 21.267 | 0.0 | 92.85 Neigh | 0.37241 | 0.37241 | 0.37241 | 0.0 | 1.63 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 1.04 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.01 Other | | 1.023 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843457 -212.40367 -212.40367 21.199994 19.340621 -63.258437 107.5178 -212.40367 0 1843500 -212.40464 -212.40464 -8.7977846 -10.115881 -6.2418497 -10.035623 -212.40464 0 1843600 -212.40469 -212.40469 -0.99944811 -0.031945854 0.72706318 -3.6934617 -212.40469 0 1843700 -212.4047 -212.4047 -0.19174567 -0.52353905 0.97447487 -1.0261728 -212.4047 0 1843800 -212.4047 -212.4047 -0.25758755 0.022648168 0.30975119 -1.105162 -212.4047 0 1843900 -212.40471 -212.40471 0.077162536 0.081650399 -0.035892107 0.18572932 -212.40471 0 1844000 -212.40471 -212.40471 -0.10270905 -0.1178591 -0.1251109 -0.06515715 -212.40471 0 1844100 -212.40471 -212.40471 0.0095439741 -0.041415154 0.079243718 -0.0091966421 -212.40471 0 1844200 -212.40471 -212.40471 -0.001909994 -0.0021705989 -0.001341991 -0.0022173922 -212.40471 0 1844300 -212.40471 -212.40471 -5.5585174e-06 -1.6380469e-05 6.4310474e-05 -6.4605557e-05 -212.40471 0 1844383 -212.40471 -212.40471 1.0523318e-07 1.7017576e-07 2.8173791e-08 1.1735e-07 -212.40471 0 Loop time of 29.0305 on 1 procs for 926 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.403674747 -212.404706456 -212.404706456 Force two-norm initial, final = 0.401939 2.75496e-09 Force max component initial, final = 0.336703 5.32962e-10 Final line search alpha, max atom move = 1 5.32962e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.386 | 26.386 | 26.386 | 0.0 | 90.89 Neigh | 0.69146 | 0.69146 | 0.69146 | 0.0 | 2.38 Comm | 0.61463 | 0.61463 | 0.61463 | 0.0 | 2.12 Output | 0.020881 | 0.020881 | 0.020881 | 0.0 | 0.07 Modify | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 0.01 Other | | 1.315 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844383 -212.34295 -212.34295 27.915293 -5.6967068 -55.637014 145.0796 -212.34295 0 1844400 -212.34448 -212.34448 -6.4773729 11.598545 -32.010557 0.97989326 -212.34448 0 1844500 -212.34472 -212.34472 -5.2285862 -12.458501 -2.4885943 -0.73866355 -212.34472 0 1844600 -212.34475 -212.34475 -1.1662667 -1.2734624 -0.36450462 -1.8608332 -212.34475 0 1844700 -212.34475 -212.34475 0.07221211 0.12354276 0.064662827 0.028430738 -212.34475 0 1844800 -212.34475 -212.34475 0.0025696406 0.0029421653 0.0024116312 0.0023551254 -212.34475 0 1844900 -212.34475 -212.34475 0.00027609665 0.00014371867 0.00034956626 0.00033500503 -212.34475 0 1844916 -212.34475 -212.34475 5.6683716e-05 3.9472794e-05 2.5535183e-06 0.00012802483 -212.34475 0 Loop time of 17.1032 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.342950658 -212.34475164 -212.34475164 Force two-norm initial, final = 0.496575 4.76892e-07 Force max component initial, final = 0.454391 4.00884e-07 Final line search alpha, max atom move = 1 4.00884e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.075 | 15.075 | 15.075 | 0.0 | 88.14 Neigh | 1.1438 | 1.1438 | 1.1438 | 0.0 | 6.69 Comm | 0.22712 | 0.22712 | 0.22712 | 0.0 | 1.33 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.017465 | 0.017465 | 0.017465 | 0.0 | 0.10 Other | | 0.6391 | | | 3.74 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: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1844916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844916 -212.27079 -212.27079 29.400519 -29.893095 -47.418988 165.51364 -212.27079 0 1845000 -212.27323 -212.27323 -0.24588772 0.98895246 -1.8959948 0.16937922 -212.27323 0 1845100 -212.27326 -212.27326 0.33888348 -0.33628117 0.16477423 1.1881574 -212.27326 0 1845200 -212.27327 -212.27327 0.21584628 0.28937353 0.024186785 0.33397852 -212.27327 0 1845300 -212.27327 -212.27327 0.26877772 0.47292325 0.15388633 0.17952359 -212.27327 0 1845400 -212.27327 -212.27327 0.056441522 -0.012892369 0.036860167 0.14535677 -212.27327 0 1845500 -212.27327 -212.27327 0.014010613 0.017086713 0.0058303679 0.019114757 -212.27327 0 1845600 -212.27327 -212.27327 0.022697478 0.027040296 0.038764911 0.0022872268 -212.27327 0 1845700 -212.27327 -212.27327 0.00023547171 0.00017414536 0.00046211115 7.0158616e-05 -212.27327 0 1845800 -212.27327 -212.27327 2.9002943e-06 3.0094738e-06 2.3644886e-06 3.3269205e-06 -212.27327 0 1845840 -212.27327 -212.27327 6.8707089e-07 8.2176756e-07 1.4603668e-06 -2.2092163e-07 -212.27327 0 Loop time of 28.7841 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.270785262 -212.273271602 -212.273271602 Force two-norm initial, final = 0.559663 5.30424e-09 Force max component initial, final = 0.518483 4.57617e-09 Final line search alpha, max atom move = 1 4.57617e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.443 | 26.443 | 26.443 | 0.0 | 91.87 Neigh | 0.70682 | 0.70682 | 0.70682 | 0.0 | 2.46 Comm | 0.48117 | 0.48117 | 0.48117 | 0.0 | 1.67 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.01 Other | | 1.15 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845840 -212.19144 -212.19144 34.922117 -48.066979 -37.976176 190.80951 -212.19144 0 1845900 -212.19439 -212.19439 -2.8413881 -0.99688246 -2.6435734 -4.8837085 -212.19439 0 1846000 -212.19446 -212.19446 0.085317069 0.52150922 -0.15296994 -0.11258808 -212.19446 0 1846100 -212.19447 -212.19447 0.45013458 0.40964879 0.17636263 0.76439231 -212.19447 0 1846200 -212.19447 -212.19447 0.59119269 0.55965281 0.41707361 0.79685166 -212.19447 0 1846300 -212.19447 -212.19447 0.03784841 0.013599238 0.12774486 -0.027798867 -212.19447 0 1846400 -212.19447 -212.19447 -0.0001097152 0.00084302839 -0.00078348519 -0.0003886888 -212.19447 0 1846500 -212.19447 -212.19447 -2.9046734e-05 -0.00032996884 0.00039486802 -0.00015203938 -212.19447 0 1846600 -212.19447 -212.19447 -5.0937844e-08 8.0873158e-06 1.0405695e-05 -1.8645825e-05 -212.19447 0 1846618 -212.19447 -212.19447 -4.5165621e-08 -9.6986046e-07 -1.7623363e-06 2.5966999e-06 -212.19447 0 Loop time of 24.4126 on 1 procs for 778 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.191435762 -212.194466654 -212.194466654 Force two-norm initial, final = 0.641197 6.27914e-08 Force max component initial, final = 0.597855 1.19783e-08 Final line search alpha, max atom move = 0.5 5.98913e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.198 | 22.198 | 22.198 | 0.0 | 90.93 Neigh | 0.79019 | 0.79019 | 0.79019 | 0.0 | 3.24 Comm | 0.35659 | 0.35659 | 0.35659 | 0.0 | 1.46 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.022057 | 0.022057 | 0.022057 | 0.0 | 0.09 Other | | 1.045 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1846618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846618 -212.10922 -212.10922 36.318274 -61.228883 -31.049024 201.23273 -212.10922 0 1846700 -212.1124 -212.1124 5.3749433 1.1375347 3.7149875 11.272308 -212.1124 0 1846800 -212.11248 -212.11248 0.0011903879 -0.034440927 0.012674423 0.025337668 -212.11248 0 1846900 -212.11248 -212.11248 0.0083758635 -0.048585985 0.31710584 -0.24339227 -212.11248 0 1847000 -212.11248 -212.11248 -0.040694427 0.030127044 -0.055068442 -0.097141884 -212.11248 0 1847100 -212.11248 -212.11248 0.013479493 0.030332923 0.008412505 0.0016930505 -212.11248 0 1847200 -212.11248 -212.11248 0.00056138464 -0.001830388 0.0011305994 0.0023839425 -212.11248 0 1847300 -212.11248 -212.11248 -0.00011937658 -0.00019580264 -4.5588962e-05 -0.00011673813 -212.11248 0 1847400 -212.11248 -212.11248 8.7366815e-08 6.5042714e-08 -5.6662587e-07 7.636836e-07 -212.11248 0 1847471 -212.11248 -212.11248 8.485417e-09 -6.5108709e-09 2.3324478e-08 8.6426435e-09 -212.11248 0 Loop time of 28.393 on 1 procs for 853 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 = -212.109219015 -212.112480857 -212.112480857 Force two-norm initial, final = 0.680106 8.28108e-11 Force max component initial, final = 0.630672 7.31188e-11 Final line search alpha, max atom move = 1 7.31188e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.747 | 25.747 | 25.747 | 0.0 | 90.68 Neigh | 0.99239 | 0.99239 | 0.99239 | 0.0 | 3.50 Comm | 0.47125 | 0.47125 | 0.47125 | 0.0 | 1.66 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.01 Other | | 1.18 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1847471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847471 -212.028 -212.028 35.963844 -70.719769 -24.20417 202.81547 -212.028 0 1847500 -212.03097 -212.03097 -2.8436106 -1.3165862 3.6277204 -10.841966 -212.03097 0 1847600 -212.03116 -212.03116 3.2312309 3.8634264 2.7659321 3.0643341 -212.03116 0 1847700 -212.03118 -212.03118 -0.6949292 -0.31502735 -1.4205521 -0.34920818 -212.03118 0 1847800 -212.03119 -212.03119 0.39051755 1.0853474 0.71444832 -0.62824311 -212.03119 0 1847900 -212.03119 -212.03119 -0.23610837 -0.3853286 -0.51981089 0.19681437 -212.03119 0 1848000 -212.03119 -212.03119 -0.0002049947 -0.11269987 0.051442747 0.060642142 -212.03119 0 1848100 -212.03119 -212.03119 -0.0012582287 0.0029084947 0.0016052736 -0.0082884544 -212.03119 0 1848200 -212.03119 -212.03119 -0.00032051026 -0.00083376861 -0.00091248442 0.00078472225 -212.03119 0 1848269 -212.03119 -212.03119 2.5572966e-06 -5.3816789e-05 5.5381402e-05 6.1072768e-06 -212.03119 0 Loop time of 27.3193 on 1 procs for 798 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 = -212.027998568 -212.031192116 -212.031192116 Force two-norm initial, final = 0.691016 3.87159e-07 Force max component initial, final = 0.6358 1.73653e-07 Final line search alpha, max atom move = 1 1.73653e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.897 | 23.897 | 23.897 | 0.0 | 87.47 Neigh | 1.9741 | 1.9741 | 1.9741 | 0.0 | 7.23 Comm | 0.4902 | 0.4902 | 0.4902 | 0.0 | 1.79 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.01 Other | | 0.9558 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 200 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 : 1848269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848269 -211.9511 -211.9511 32.84325 -77.079825 -18.992395 194.60197 -211.9511 0 1848300 -211.95372 -211.95372 8.820892 12.80597 -14.533117 28.189823 -211.95372 0 1848400 -211.95396 -211.95396 0.060078575 -0.82635213 -0.32313034 1.3297182 -211.95396 0 1848500 -211.95397 -211.95397 -0.12637017 -0.49416887 -0.035181462 0.15023982 -211.95397 0 1848600 -211.95397 -211.95397 -0.012303313 -0.097211338 0.12259727 -0.062295866 -211.95397 0 1848700 -211.95397 -211.95397 0.0071867767 0.011615504 0.0079325615 0.0020122644 -211.95397 0 1848800 -211.95397 -211.95397 0.0029660734 -4.9410994e-05 0.004448819 0.0044988122 -211.95397 0 1848869 -211.95397 -211.95397 -0.0035298118 -0.0056780287 -0.0054060363 0.0004946295 -211.95397 0 Loop time of 20.0353 on 1 procs for 600 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.951097443 -211.953969465 -211.953969465 Force two-norm initial, final = 0.671488 3.38231e-05 Force max component initial, final = 0.610213 1.78139e-05 Final line search alpha, max atom move = 1 1.78139e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.221 | 18.221 | 18.221 | 0.0 | 90.94 Neigh | 0.73597 | 0.73597 | 0.73597 | 0.0 | 3.67 Comm | 0.3433 | 0.3433 | 0.3433 | 0.0 | 1.71 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.10 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.01 Other | | 0.7131 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1848869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848869 -211.88124 -211.88124 31.032696 -73.692441 -14.045824 180.83635 -211.88124 0 1848900 -211.88345 -211.88345 2.6127764 4.8943732 0.23552917 2.7084269 -211.88345 0 1849000 -211.88361 -211.88361 1.0078473 1.2163227 1.4362225 0.37099661 -211.88361 0 1849100 -211.88362 -211.88362 -0.15500612 -0.34436127 -0.38410846 0.26345137 -211.88362 0 1849200 -211.88362 -211.88362 0.046326456 0.10700699 0.084354871 -0.052382494 -211.88362 0 1849300 -211.88362 -211.88362 0.060747908 0.060103912 0.066720419 0.055419393 -211.88362 0 1849400 -211.88362 -211.88362 0.010195498 0.0027577806 0.035329939 -0.0075012266 -211.88362 0 1849500 -211.88362 -211.88362 0.0065125004 0.0053052803 0.0041525802 0.010079641 -211.88362 0 1849600 -211.88362 -211.88362 0.015677249 0.010295395 -0.00039726864 0.037133621 -211.88362 0 1849625 -211.88362 -211.88362 -0.00054567453 0.00090175629 0.0047624321 -0.007301212 -211.88362 0 Loop time of 24.9133 on 1 procs for 756 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.881241346 -211.883623808 -211.883623808 Force two-norm initial, final = 0.625186 4.79497e-05 Force max component initial, final = 0.567192 2.28961e-05 Final line search alpha, max atom move = 1 2.28961e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.83 | 22.83 | 22.83 | 0.0 | 91.64 Neigh | 0.65961 | 0.65961 | 0.65961 | 0.0 | 2.65 Comm | 0.512 | 0.512 | 0.512 | 0.0 | 2.06 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.022127 | 0.022127 | 0.022127 | 0.0 | 0.09 Other | | 0.8892 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 : 1849625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849625 -211.82046 -211.82046 28.951348 -64.58026 -8.4876763 159.92198 -211.82046 0 1849700 -211.82226 -211.82226 -2.139843 -0.50443623 -1.9377932 -3.9772996 -211.82226 0 1849800 -211.82229 -211.82229 -0.0055294547 -0.017360359 0.028902309 -0.028130314 -211.82229 0 1849900 -211.82229 -211.82229 0.0030129339 0.0073997502 0.0047930121 -0.0031539606 -211.82229 0 1850000 -211.82229 -211.82229 -0.00019686509 -0.00019071237 -0.00020541287 -0.00019447002 -211.82229 0 1850100 -211.82229 -211.82229 -2.8095031e-07 -1.6798703e-06 1.1860672e-06 -3.4904783e-07 -211.82229 0 1850200 -211.82229 -211.82229 -4.1636787e-10 -1.1350704e-09 4.7354315e-10 -5.8757635e-10 -211.82229 0 1850300 -211.82229 -211.82229 -1.0572669e-09 -7.610191e-10 -8.8267167e-10 -1.5281099e-09 -211.82229 0 1850400 -211.82229 -211.82229 4.8220608e-10 1.3849054e-11 3.6468221e-10 1.068087e-09 -211.82229 0 1850477 -211.82229 -211.82229 -4.7982074e-10 2.6468259e-10 -6.0040123e-10 -1.1037436e-09 -211.82229 0 Loop time of 27.8214 on 1 procs for 852 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.820464934 -211.822287388 -211.822287388 Force two-norm initial, final = 0.55134 4.19299e-12 Force max component initial, final = 0.501714 3.46225e-12 Final line search alpha, max atom move = 1 3.46225e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.31 | 25.31 | 25.31 | 0.0 | 90.97 Neigh | 0.75415 | 0.75415 | 0.75415 | 0.0 | 2.71 Comm | 0.51155 | 0.51155 | 0.51155 | 0.0 | 1.84 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.08 Other | | 1.223 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850477 -211.77037 -211.77037 24.429222 -52.078535 -5.8561275 131.22233 -211.77037 0 1850500 -211.77147 -211.77147 -15.743165 7.1069436 -6.2141085 -48.12233 -211.77147 0 1850600 -211.7716 -211.7716 -4.33606 -4.9871122 -5.5415202 -2.4795478 -211.7716 0 1850700 -211.77162 -211.77162 -0.100009 -0.20642486 0.36115662 -0.45475877 -211.77162 0 1850800 -211.77162 -211.77162 0.27355732 0.47439641 0.24229598 0.10397957 -211.77162 0 1850900 -211.77162 -211.77162 0.054134076 -0.043607705 0.1155019 0.090508031 -211.77162 0 1851000 -211.77162 -211.77162 0.0046869381 -0.0066773004 0.010123044 0.01061507 -211.77162 0 1851100 -211.77162 -211.77162 0.0038824843 -0.0062889792 0.0034333157 0.014503116 -211.77162 0 1851200 -211.77162 -211.77162 4.6296243e-05 0.0049418868 -0.0036951512 -0.0011078469 -211.77162 0 1851300 -211.77162 -211.77162 6.6955745e-06 2.26314e-05 -8.9274875e-06 6.3828104e-06 -211.77162 0 1851400 -211.77162 -211.77162 -2.0225926e-09 -5.886536e-10 -9.7360693e-11 -5.3817634e-09 -211.77162 0 1851500 -211.77162 -211.77162 -1.8575705e-09 -3.8186174e-09 3.846348e-10 -2.1387289e-09 -211.77162 0 1851530 -211.77162 -211.77162 -2.4753839e-10 -2.7975868e-10 -2.1172297e-10 -2.5113351e-10 -211.77162 0 Loop time of 35.041 on 1 procs for 1053 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.77036924 -211.771617041 -211.771617041 Force two-norm initial, final = 0.451377 1.76619e-12 Force max component initial, final = 0.411771 8.78193e-13 Final line search alpha, max atom move = 1 8.78193e-13 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.878 | 31.878 | 31.878 | 0.0 | 90.97 Neigh | 1.0111 | 1.0111 | 1.0111 | 0.0 | 2.89 Comm | 0.5513 | 0.5513 | 0.5513 | 0.0 | 1.57 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.0027034 | 0.0027034 | 0.0027034 | 0.0 | 0.01 Other | | 1.597 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1851530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851530 -211.73208 -211.73208 18.471242 -42.146996 -4.0948923 101.65561 -211.73208 0 1851600 -211.7328 -211.7328 3.6267888 2.6930302 3.7345701 4.4527661 -211.7328 0 1851700 -211.73281 -211.73281 -0.1084746 0.039517335 -0.37383122 0.0088900907 -211.73281 0 1851800 -211.73281 -211.73281 0.46608166 0.098191233 0.34260939 0.95744437 -211.73281 0 1851900 -211.73281 -211.73281 -0.011156743 -0.034693404 -0.015287716 0.016510891 -211.73281 0 1852000 -211.73281 -211.73281 -0.016562187 -0.023063568 -0.030428114 0.00380512 -211.73281 0 1852100 -211.73281 -211.73281 -1.4649807e-05 -1.1056939e-05 -2.5657936e-05 -7.2345446e-06 -211.73281 0 1852148 -211.73281 -211.73281 -6.1032016e-05 -1.2004657e-05 -0.00011623022 -5.4861174e-05 -211.73281 0 Loop time of 20.3817 on 1 procs for 618 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.732081215 -211.732811789 -211.732811789 Force two-norm initial, final = 0.351642 4.06314e-07 Force max component initial, final = 0.319058 3.64838e-07 Final line search alpha, max atom move = 1 3.64838e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.718 | 18.718 | 18.718 | 0.0 | 91.84 Neigh | 0.47301 | 0.47301 | 0.47301 | 0.0 | 2.32 Comm | 0.24794 | 0.24794 | 0.24794 | 0.0 | 1.22 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.01 Other | | 0.9407 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1852148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852148 -211.70625 -211.70625 12.186076 -29.298338 -3.2604356 69.117 -211.70625 0 1852200 -211.70658 -211.70658 -0.058465524 -0.082517901 -0.39364299 0.30076432 -211.70658 0 1852300 -211.70659 -211.70659 -0.22698788 0.10618725 -0.12049169 -0.6666592 -211.70659 0 1852400 -211.70659 -211.70659 -0.014196912 -0.0088121965 -0.011834226 -0.021944313 -211.70659 0 1852500 -211.70659 -211.70659 -0.0021043877 -0.00050253841 -0.002785318 -0.0030253066 -211.70659 0 1852600 -211.70659 -211.70659 0.00012460839 0.00012740874 0.00013198266 0.00011443376 -211.70659 0 1852700 -211.70659 -211.70659 1.7415267e-06 1.3456557e-06 2.2630666e-06 1.6158579e-06 -211.70659 0 1852800 -211.70659 -211.70659 -4.1619776e-08 -7.0893106e-08 -1.251674e-07 7.1201173e-08 -211.70659 0 1852865 -211.70659 -211.70659 2.8779715e-10 6.6066582e-10 4.6003803e-10 -2.5731239e-10 -211.70659 0 Loop time of 23.2796 on 1 procs for 717 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.706252568 -211.706589354 -211.706589354 Force two-norm initial, final = 0.239936 3.42235e-12 Force max component initial, final = 0.216964 2.07426e-12 Final line search alpha, max atom move = 1 2.07426e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.468 | 21.468 | 21.468 | 0.0 | 92.22 Neigh | 0.39517 | 0.39517 | 0.39517 | 0.0 | 1.70 Comm | 0.41072 | 0.41072 | 0.41072 | 0.0 | 1.76 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.042412 | 0.042412 | 0.042412 | 0.0 | 0.18 Other | | 0.9631 | | | 4.14 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: 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 = 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 : 1852865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852865 -211.69327 -211.69327 5.7587506 -15.88561 -0.69718163 33.859044 -211.69327 0 1852900 -211.69335 -211.69335 0.25617303 0.75275201 -0.90304685 0.91881391 -211.69335 0 1853000 -211.69336 -211.69336 0.61476355 0.81255842 0.5851086 0.44662363 -211.69336 0 1853100 -211.69336 -211.69336 -0.02137552 -0.0053339401 0.014978068 -0.073770689 -211.69336 0 1853200 -211.69336 -211.69336 -0.030155043 -0.026657276 -0.012239064 -0.05156879 -211.69336 0 1853300 -211.69336 -211.69336 0.028287332 0.045630688 0.036812052 0.0024192579 -211.69336 0 1853400 -211.69336 -211.69336 -0.00018227161 2.6607585e-05 -0.0023449223 0.0017714999 -211.69336 0 1853500 -211.69336 -211.69336 -0.00097908417 -0.0011782035 -0.00032386351 -0.0014351855 -211.69336 0 1853600 -211.69336 -211.69336 -2.7088142e-07 3.4577901e-06 -6.9965313e-05 6.5694879e-05 -211.69336 0 1853637 -211.69336 -211.69336 -3.7664431e-08 -8.2205112e-08 -1.6636164e-07 1.3557346e-07 -211.69336 0 Loop time of 24.0677 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 = -211.693269256 -211.693358988 -211.693358988 Force two-norm initial, final = 0.119584 5.4094e-08 Force max component initial, final = 0.106297 1.25509e-08 Final line search alpha, max atom move = 0.5 6.27547e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.514 | 22.514 | 22.514 | 0.0 | 93.54 Neigh | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.48 Comm | 0.35924 | 0.35924 | 0.35924 | 0.0 | 1.49 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.01 Other | | 1.077 | | | 4.48 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: 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 = 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 : 1853637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853637 -211.69342 -211.69342 -0.43946865 -1.6474184 0.37686032 -0.047847907 -211.69342 0 1853700 -211.69343 -211.69343 0.23794002 0.51478713 0.44446099 -0.24542805 -211.69343 0 1853800 -211.69343 -211.69343 0.21979546 0.27520422 0.14521215 0.23897 -211.69343 0 1853900 -211.69343 -211.69343 0.19474715 0.25560221 0.21114913 0.11749011 -211.69343 0 1854000 -211.69343 -211.69343 0.20052845 0.026858447 0.40513172 0.1695952 -211.69343 0 1854100 -211.69343 -211.69343 0.0029957703 0.00053072895 0.003014167 0.0054424151 -211.69343 0 1854174 -211.69343 -211.69343 0.00018568515 0.00056193683 -9.2531202e-05 8.7649819e-05 -211.69343 0 Loop time of 16.3796 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.69342459 -211.693430802 -211.693430802 Force two-norm initial, final = 0.00802364 2.1524e-06 Force max component initial, final = 0.00517216 1.76424e-06 Final line search alpha, max atom move = 1 1.76424e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.154 | 15.154 | 15.154 | 0.0 | 92.52 Neigh | 0.067273 | 0.067273 | 0.067273 | 0.0 | 0.41 Comm | 0.20821 | 0.20821 | 0.20821 | 0.0 | 1.27 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.01 Other | | 0.9484 | | | 5.79 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: 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 = 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 : 1854174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854174 -211.70664 -211.70664 -6.4863689 12.6402 1.7384277 -33.837734 -211.70664 0 1854200 -211.70672 -211.70672 -0.11467347 1.7018045 -2.3544724 0.30864749 -211.70672 0 1854300 -211.70673 -211.70673 -0.033646879 -0.014347398 -0.041370878 -0.045222361 -211.70673 0 1854400 -211.70673 -211.70673 -0.19117283 -0.5677188 0.052741244 -0.058540937 -211.70673 0 1854500 -211.70673 -211.70673 -0.0024806521 -0.0041951373 -0.024583176 0.021336357 -211.70673 0 1854600 -211.70673 -211.70673 0.038199152 0.034722114 0.044791043 0.0350843 -211.70673 0 1854700 -211.70673 -211.70673 0.00058885081 -0.00049724671 -0.0035127114 0.0057765105 -211.70673 0 1854800 -211.70673 -211.70673 0.00049977092 0.0020051002 0.0079180852 -0.0084238727 -211.70673 0 1854900 -211.70673 -211.70673 0.00081783383 0.0010362462 0.0010087974 0.00040845788 -211.70673 0 1855000 -211.70673 -211.70673 -3.3298532e-05 -2.9991523e-05 -3.3096975e-05 -3.6807099e-05 -211.70673 0 1855100 -211.70673 -211.70673 -1.3323034e-08 -8.1159797e-08 -9.8548974e-08 1.3973967e-07 -211.70673 0 1855200 -211.70673 -211.70673 6.7162776e-09 1.2425601e-08 8.4497324e-09 -7.2650018e-10 -211.70673 0 1855300 -211.70673 -211.70673 1.8015068e-09 1.0241248e-09 2.3756535e-09 2.004742e-09 -211.70673 0 1855352 -211.70673 -211.70673 -1.0497721e-10 -7.6366586e-11 7.6677948e-11 -3.15243e-10 -211.70673 0 Loop time of 35.9904 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.706635854 -211.706728161 -211.706728161 Force two-norm initial, final = 0.115778 1.37162e-12 Force max component initial, final = 0.106235 9.89739e-13 Final line search alpha, max atom move = 1 9.89739e-13 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.555 | 33.555 | 33.555 | 0.0 | 93.23 Neigh | 0.31017 | 0.31017 | 0.31017 | 0.0 | 0.86 Comm | 0.65824 | 0.65824 | 0.65824 | 0.0 | 1.83 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.0026009 | 0.0026009 | 0.0026009 | 0.0 | 0.01 Other | | 1.464 | | | 4.07 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: 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 : 1855352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855352 -211.73275 -211.73275 -11.629584 28.53318 1.7033961 -65.125327 -211.73275 0 1855400 -211.73306 -211.73306 3.0951412 8.3831744 5.8365418 -4.9342926 -211.73306 0 1855500 -211.73308 -211.73308 -0.18715916 -0.30110274 -0.1955259 -0.064848846 -211.73308 0 1855600 -211.73308 -211.73308 -0.13674719 -0.4361183 -0.41520222 0.44107895 -211.73308 0 1855700 -211.73308 -211.73308 -0.097086815 -0.14667105 0.040432985 -0.18502238 -211.73308 0 1855800 -211.73308 -211.73308 -0.00062541632 -0.001055424 2.9381315e-05 -0.00085020625 -211.73308 0 1855900 -211.73308 -211.73308 -1.0481065e-06 -2.4970637e-06 -3.0353321e-06 2.3880762e-06 -211.73308 0 1856000 -211.73308 -211.73308 -5.8209828e-10 1.2320174e-07 -1.6478744e-07 3.9839399e-08 -211.73308 0 1856100 -211.73308 -211.73308 1.4942781e-08 -9.7293741e-09 3.4651601e-08 1.9906118e-08 -211.73308 0 1856200 -211.73308 -211.73308 -1.6885677e-08 -1.916115e-08 -5.5858562e-09 -2.5910025e-08 -211.73308 0 1856300 -211.73308 -211.73308 -8.4325188e-09 -1.7281859e-08 -3.4976837e-09 -4.5180142e-09 -211.73308 0 1856400 -211.73308 -211.73308 -4.0687566e-09 -9.794899e-11 -5.2623103e-09 -6.8460104e-09 -211.73308 0 1856485 -211.73308 -211.73308 1.1428035e-11 6.0767032e-10 5.9423617e-12 -5.7932858e-10 -211.73308 0 Loop time of 34.7724 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 = -211.732754054 -211.733084123 -211.733084123 Force two-norm initial, final = 0.22735 3.34329e-12 Force max component initial, final = 0.204452 1.90734e-12 Final line search alpha, max atom move = 1 1.90734e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.44 | 32.44 | 32.44 | 0.0 | 93.29 Neigh | 0.39337 | 0.39337 | 0.39337 | 0.0 | 1.13 Comm | 0.39571 | 0.39571 | 0.39571 | 0.0 | 1.14 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.05 Other | | 1.524 | | | 4.38 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: 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 = 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 : 1856485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856485 -211.77123 -211.77123 -17.531125 41.888152 4.8838694 -99.365398 -211.77123 0 1856500 -211.77181 -211.77181 -2.6410777 12.523939 4.375212 -24.822384 -211.77181 0 1856600 -211.77193 -211.77193 0.99105826 -0.58161495 -1.7652268 5.3200166 -211.77193 0 1856700 -211.77195 -211.77195 -0.042650587 0.083126652 -0.1383783 -0.072700108 -211.77195 0 1856800 -211.77195 -211.77195 0.030445519 0.10413275 -0.25143902 0.23864282 -211.77195 0 1856900 -211.77195 -211.77195 2.1753298e-05 -5.1395499e-05 -7.0604695e-05 0.00018726009 -211.77195 0 1857000 -211.77195 -211.77195 9.7775663e-07 -1.9630755e-05 2.264346e-05 -7.9434859e-08 -211.77195 0 1857100 -211.77195 -211.77195 -8.1654669e-08 3.9552408e-09 4.843665e-08 -2.973559e-07 -211.77195 0 1857124 -211.77195 -211.77195 -7.729515e-09 3.8479878e-08 -2.6358188e-08 -3.5310235e-08 -211.77195 0 Loop time of 20.3631 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.77123352 -211.771948171 -211.771948171 Force two-norm initial, final = 0.344544 1.89701e-10 Force max component initial, final = 0.311911 1.20757e-10 Final line search alpha, max atom move = 1 1.20757e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 90.89 Neigh | 1.0268 | 1.0268 | 1.0268 | 0.0 | 5.04 Comm | 0.17836 | 0.17836 | 0.17836 | 0.0 | 0.88 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.01 Other | | 0.6486 | | | 3.19 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: 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 = 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 : 1857124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857124 -211.82136 -211.82136 -23.372217 50.035215 6.3539989 -126.50587 -211.82136 0 1857200 -211.82254 -211.82254 -6.3998704 -2.3731614 -12.662592 -4.1638578 -211.82254 0 1857300 -211.82256 -211.82256 0.40308577 0.76439116 -0.37334024 0.81820638 -211.82256 0 1857400 -211.82256 -211.82256 0.021172767 -0.056125243 -0.046242251 0.1658858 -211.82256 0 1857500 -211.82256 -211.82256 0.019307106 0.018023365 0.026304479 0.013593475 -211.82256 0 1857600 -211.82256 -211.82256 -0.00016524737 -0.00054048364 0.00033177783 -0.0002870363 -211.82256 0 1857700 -211.82256 -211.82256 -2.0391763e-05 -2.0039271e-05 -2.5393807e-05 -1.5742211e-05 -211.82256 0 1857800 -211.82256 -211.82256 2.8121433e-07 1.0403153e-06 -8.360275e-07 6.393552e-07 -211.82256 0 1857900 -211.82256 -211.82256 -1.2509918e-08 -1.508801e-08 3.9837385e-09 -2.6425482e-08 -211.82256 0 1857958 -211.82256 -211.82256 2.0449541e-10 1.0709374e-09 -3.7806973e-10 -7.9381465e-11 -211.82256 0 Loop time of 25.8837 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 = -211.821355652 -211.822563858 -211.822563858 Force two-norm initial, final = 0.435032 5.24098e-12 Force max component initial, final = 0.397048 3.36002e-12 Final line search alpha, max atom move = 1 3.36002e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.43 | 23.43 | 23.43 | 0.0 | 90.52 Neigh | 0.84225 | 0.84225 | 0.84225 | 0.0 | 3.25 Comm | 0.44616 | 0.44616 | 0.44616 | 0.0 | 1.72 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.01 Other | | 1.163 | | | 4.49 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: 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 = 83 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 : 1857958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857958 -211.88206 -211.88206 -25.122365 62.060067 10.51454 -147.9417 -211.88206 0 1858000 -211.88371 -211.88371 -0.75043375 -2.2078692 -1.4572816 1.4138495 -211.88371 0 1858100 -211.88379 -211.88379 -0.57486204 -1.9568985 0.045488584 0.18682383 -211.88379 0 1858200 -211.8838 -211.8838 -0.22471293 -0.069300288 -0.55120273 -0.053635766 -211.8838 0 1858300 -211.8838 -211.8838 0.014540535 -0.17394782 -0.12890171 0.34647113 -211.8838 0 1858400 -211.8838 -211.8838 -0.0015162781 -0.00065003031 -0.0012587467 -0.0026400573 -211.8838 0 1858500 -211.8838 -211.8838 0.00017122445 -0.00043771115 -1.8196548e-05 0.00096958106 -211.8838 0 1858600 -211.8838 -211.8838 0.00019207565 0.0004487838 0.00018875609 -6.1312948e-05 -211.8838 0 1858700 -211.8838 -211.8838 -2.7465918e-05 -1.7354561e-05 -1.8286942e-05 -4.6756251e-05 -211.8838 0 1858776 -211.8838 -211.8838 3.6112013e-07 4.4144906e-07 3.2327083e-07 3.1864051e-07 -211.8838 0 Loop time of 25.2962 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 = -211.882064623 -211.883797118 -211.883797118 Force two-norm initial, final = 0.513721 1.99288e-09 Force max component initial, final = 0.464234 1.38465e-09 Final line search alpha, max atom move = 1 1.38465e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.302 | 23.302 | 23.302 | 0.0 | 92.12 Neigh | 0.54003 | 0.54003 | 0.54003 | 0.0 | 2.13 Comm | 0.40288 | 0.40288 | 0.40288 | 0.0 | 1.59 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.09 Other | | 1.029 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1858776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858776 -211.95178 -211.95178 -27.604613 67.296286 15.070148 -165.18027 -211.95178 0 1858800 -211.95377 -211.95377 1.8301317 1.6277789 2.8565333 1.0060829 -211.95377 0 1858900 -211.954 -211.954 -1.4361887 -0.8973148 -3.0919278 -0.31932338 -211.954 0 1859000 -211.95403 -211.95403 -1.7842709 -3.0015329 -0.87403406 -1.4772456 -211.95403 0 1859100 -211.95403 -211.95403 0.12796371 0.26701011 0.1139801 0.0029009254 -211.95403 0 1859200 -211.95403 -211.95403 -0.020133895 -0.091089371 0.073084068 -0.042396381 -211.95403 0 1859300 -211.95403 -211.95403 0.014343113 0.01798112 0.04370999 -0.018661769 -211.95403 0 1859400 -211.95403 -211.95403 0.0024162769 0.0026661625 0.0036212296 0.00096143874 -211.95403 0 1859464 -211.95403 -211.95403 -0.00025428359 -0.0024098238 0.0021455621 -0.00049858906 -211.95403 0 Loop time of 22.4292 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.951780423 -211.95402989 -211.95402989 Force two-norm initial, final = 0.572232 1.23598e-05 Force max component initial, final = 0.518212 7.55666e-06 Final line search alpha, max atom move = 1 7.55666e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.655 | 19.655 | 19.655 | 0.0 | 87.63 Neigh | 1.1941 | 1.1941 | 1.1941 | 0.0 | 5.32 Comm | 0.54616 | 0.54616 | 0.54616 | 0.0 | 2.44 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.01 Other | | 1.032 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 167 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 : 1859464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859464 -212.02838 -212.02838 -31.761612 69.078409 17.084067 -181.44731 -212.02838 0 1859500 -212.03089 -212.03089 4.9709032 5.4646751 7.4490459 1.9989887 -212.03089 0 1859600 -212.0311 -212.0311 -0.11003101 -2.616389 3.3232515 -1.0369555 -212.0311 0 1859700 -212.03111 -212.03111 -1.0715098 -2.080278 -1.6438588 0.5096073 -212.03111 0 1859800 -212.03111 -212.03111 -0.18747537 0.23998826 -0.69315455 -0.10925983 -212.03111 0 1859900 -212.03111 -212.03111 0.0023335787 -0.010613492 -0.082340292 0.09995452 -212.03111 0 1860000 -212.03111 -212.03111 -0.019826033 -0.089327858 -0.015401378 0.045251139 -212.03111 0 1860100 -212.03111 -212.03111 -0.050082617 -0.083488323 -0.016315848 -0.050443681 -212.03111 0 1860200 -212.03111 -212.03111 -0.0010668485 0.035773859 0.0086511424 -0.047625547 -212.03111 0 1860300 -212.03111 -212.03111 -0.00030688387 0.0088952238 0.015172046 -0.024987921 -212.03111 0 1860400 -212.03111 -212.03111 0.00017062827 -0.00048263966 0.0029825725 -0.0019880481 -212.03111 0 1860500 -212.03111 -212.03111 -4.1657909e-05 0.00015571429 0.00015876081 -0.00043944883 -212.03111 0 1860521 -212.03111 -212.03111 -2.3682678e-08 -1.7434523e-06 1.3288267e-06 3.435776e-07 -212.03111 0 Loop time of 32.8784 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.028376016 -212.031113733 -212.031113733 Force two-norm initial, final = 0.622947 3.22083e-08 Force max component initial, final = 0.56911 6.63258e-09 Final line search alpha, max atom move = 0.5 3.31629e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.354 | 30.354 | 30.354 | 0.0 | 92.32 Neigh | 0.77107 | 0.77107 | 0.77107 | 0.0 | 2.35 Comm | 0.45873 | 0.45873 | 0.45873 | 0.0 | 1.40 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0023379 | 0.0023379 | 0.0023379 | 0.0 | 0.01 Other | | 1.291 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1860521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860521 -212.10927 -212.10927 -32.37518 66.671507 22.962632 -186.75968 -212.10927 0 1860600 -212.11221 -212.11221 -1.465668 -2.1199132 -1.6681051 -0.60898574 -212.11221 0 1860700 -212.11228 -212.11228 -0.39427155 -1.3275653 1.2397074 -1.0949567 -212.11228 0 1860800 -212.11228 -212.11228 0.19955164 0.21734319 0.45461052 -0.073298785 -212.11228 0 1860900 -212.11228 -212.11228 -0.029010267 -0.37482059 0.46852132 -0.18073153 -212.11228 0 1861000 -212.11228 -212.11228 -0.085384282 -0.16630492 -0.070335283 -0.019512648 -212.11228 0 1861100 -212.11228 -212.11228 -0.020903822 -0.0010733091 -0.035223473 -0.026414684 -212.11228 0 1861200 -212.11228 -212.11228 0.0074785957 0.012799966 -0.0016651467 0.011300967 -212.11228 0 1861300 -212.11228 -212.11228 0.0024945721 0.0031459128 0.0010012337 0.0033365697 -212.11228 0 1861400 -212.11228 -212.11228 0.00012314213 0.00016697926 0.00010072898 0.00010171815 -212.11228 0 1861500 -212.11228 -212.11228 -6.0491276e-07 -3.3626896e-07 -1.1823418e-06 -2.961275e-07 -212.11228 0 1861600 -212.11228 -212.11228 7.8483792e-07 9.9647628e-07 7.2017368e-07 6.3786381e-07 -212.11228 0 1861700 -212.11228 -212.11228 2.074467e-08 8.4725034e-09 2.5197003e-08 2.8564504e-08 -212.11228 0 1861752 -212.11228 -212.11228 4.889082e-09 1.4627323e-08 2.9566652e-10 -2.5574378e-10 -212.11228 0 Loop time of 38.3608 on 1 procs for 1231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.109268008 -212.112282564 -212.112282564 Force two-norm initial, final = 0.638399 7.87811e-11 Force max component initial, final = 0.585616 4.58417e-11 Final line search alpha, max atom move = 1 4.58417e-11 Iterations, force evaluations = 1231 2461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.307 | 35.307 | 35.307 | 0.0 | 92.04 Neigh | 1.0732 | 1.0732 | 1.0732 | 0.0 | 2.80 Comm | 0.43563 | 0.43563 | 0.43563 | 0.0 | 1.14 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.039313 | 0.039313 | 0.039313 | 0.0 | 0.10 Other | | 1.505 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1861752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861752 -212.1911 -212.1911 -31.582536 60.181087 31.624915 -186.55361 -212.1911 0 1861800 -212.1938 -212.1938 -17.134812 -28.055209 -20.255717 -3.0935093 -212.1938 0 1861900 -212.19411 -212.19411 -5.0068006 -2.9476483 -6.8295409 -5.2432125 -212.19411 0 1862000 -212.19415 -212.19415 -2.981373 -2.5702696 -3.4725627 -2.9012866 -212.19415 0 1862100 -212.19415 -212.19415 0.032124678 0.058549444 0.01073315 0.027091441 -212.19415 0 1862200 -212.19415 -212.19415 -0.03765893 -0.018312889 -0.029671357 -0.064992545 -212.19415 0 1862300 -212.19415 -212.19415 0.0088209952 0.0034088811 0.01481048 0.0082436246 -212.19415 0 1862381 -212.19415 -212.19415 0.0036884176 0.005313528 0.0028212225 0.0029305024 -212.19415 0 Loop time of 20.5366 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.19109924 -212.19415493 -212.19415493 Force two-norm initial, final = 0.634988 2.11164e-05 Force max component initial, final = 0.584813 1.66487e-05 Final line search alpha, max atom move = 1 1.66487e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.729 | 17.729 | 17.729 | 0.0 | 86.33 Neigh | 1.3417 | 1.3417 | 1.3417 | 0.0 | 6.53 Comm | 0.43033 | 0.43033 | 0.43033 | 0.0 | 2.10 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.09 Other | | 1.017 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862381 -212.26988 -212.26988 -33.020102 47.008794 36.014916 -182.08402 -212.26988 0 1862400 -212.27225 -212.27225 -6.9869901 -2.5706336 -12.650082 -5.7402547 -212.27225 0 1862500 -212.27274 -212.27274 0.6164222 0.19611665 0.79370874 0.85944121 -212.27274 0 1862600 -212.27277 -212.27277 -0.12742785 1.0208873 -0.96581161 -0.43735923 -212.27277 0 1862700 -212.27277 -212.27277 -0.51026945 -0.62710944 -0.42737533 -0.47632359 -212.27277 0 1862800 -212.27278 -212.27278 0.037836477 0.012926088 0.01352111 0.087062233 -212.27278 0 1862900 -212.27278 -212.27278 0.001905373 -0.0050312422 0.010508769 0.00023859186 -212.27278 0 1863000 -212.27278 -212.27278 0.0038922091 -0.00057490202 0.036946814 -0.024695284 -212.27278 0 1863007 -212.27278 -212.27278 0.0067895326 0.021462189 0.0083780908 -0.0094716818 -212.27278 0 Loop time of 20.056 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.269883621 -212.272777138 -212.272777138 Force two-norm initial, final = 0.612097 7.83807e-05 Force max component initial, final = 0.570665 6.7232e-05 Final line search alpha, max atom move = 1 6.7232e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.872 | 17.872 | 17.872 | 0.0 | 89.11 Neigh | 0.91159 | 0.91159 | 0.91159 | 0.0 | 4.55 Comm | 0.30819 | 0.30819 | 0.30819 | 0.0 | 1.54 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.041949 | 0.041949 | 0.041949 | 0.0 | 0.21 Other | | 0.9216 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 127 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863007 -212.34161 -212.34161 -29.769832 28.567837 45.487147 -163.36448 -212.34161 0 1863100 -212.34392 -212.34392 4.6779448 13.092061 -3.4202637 4.3620373 -212.34392 0 1863200 -212.34399 -212.34399 -0.52834887 -1.48486 0.52626569 -0.62645234 -212.34399 0 1863300 -212.34399 -212.34399 -0.075688345 -0.053179504 -0.14470673 -0.029178807 -212.34399 0 1863400 -212.34399 -212.34399 -0.0011504039 0.0055506455 0.0016469383 -0.010648796 -212.34399 0 1863500 -212.34399 -212.34399 -0.00049826406 0.0037593533 -0.010180668 0.0049265226 -212.34399 0 1863502 -212.34399 -212.34399 0.0051682215 -0.00035934311 0.0052391942 0.010624813 -212.34399 0 Loop time of 16.2229 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 = -212.341610724 -212.343989735 -212.343989735 Force two-norm initial, final = 0.549762 3.79638e-05 Force max component initial, final = 0.511868 3.32993e-05 Final line search alpha, max atom move = 1 3.32993e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.407 | 14.407 | 14.407 | 0.0 | 88.80 Neigh | 0.76022 | 0.76022 | 0.76022 | 0.0 | 4.69 Comm | 0.28318 | 0.28318 | 0.28318 | 0.0 | 1.75 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.01 Other | | 0.7716 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1863502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863502 -212.40192 -212.40192 -26.00429 7.6593073 52.708537 -138.38071 -212.40192 0 1863600 -212.40363 -212.40363 -1.4357128 6.0808894 -3.3973025 -6.9907255 -212.40363 0 1863700 -212.40364 -212.40364 0.43745492 0.77665539 -0.13132939 0.66703876 -212.40364 0 1863800 -212.40364 -212.40364 -0.0019715556 -0.0076358201 -0.031543645 0.033264798 -212.40364 0 1863900 -212.40364 -212.40364 -0.18448051 -0.180241 -0.2006137 -0.17258682 -212.40364 0 1864000 -212.40364 -212.40364 -0.00049922981 0.0012108601 0.0010166938 -0.0037252432 -212.40364 0 1864100 -212.40364 -212.40364 0.0011912661 0.0022888335 0.0004543439 0.00083062092 -212.40364 0 1864200 -212.40364 -212.40364 -5.7839943e-06 -4.6813716e-05 -9.4687921e-05 0.00012414965 -212.40364 0 1864213 -212.40364 -212.40364 1.6395585e-07 -7.1282378e-07 3.4800386e-06 -2.2753473e-06 -212.40364 0 Loop time of 22.4328 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.401924602 -212.403642249 -212.403642249 Force two-norm initial, final = 0.473465 9.99466e-08 Force max component initial, final = 0.433498 2.25188e-08 Final line search alpha, max atom move = 0.5 1.12594e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.286 | 20.286 | 20.286 | 0.0 | 90.43 Neigh | 0.89112 | 0.89112 | 0.89112 | 0.0 | 3.97 Comm | 0.3982 | 0.3982 | 0.3982 | 0.0 | 1.78 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.01 Other | | 0.8553 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1864213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864213 -212.4475 -212.4475 -15.175505 -11.03809 60.009925 -94.49835 -212.4475 0 1864300 -212.44844 -212.44844 -0.63124192 -1.2796151 -1.2709878 0.65687706 -212.44844 0 1864400 -212.44846 -212.44846 -0.069383442 -0.10872985 -0.13623279 0.036812313 -212.44846 0 1864500 -212.44846 -212.44846 -0.04868192 0.19406341 -0.13856012 -0.20154905 -212.44846 0 1864600 -212.44846 -212.44846 -0.0070718024 -0.0035708319 -0.010603208 -0.0070413677 -212.44846 0 1864700 -212.44846 -212.44846 7.3669023e-07 -0.0018131433 0.0023818356 -0.00056648228 -212.44846 0 1864777 -212.44846 -212.44846 -1.3381846e-06 -3.4850841e-06 -8.1923379e-07 2.8976404e-07 -212.44846 0 Loop time of 17.5452 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.447501659 -212.448459397 -212.448459397 Force two-norm initial, final = 0.358973 1.83307e-08 Force max component initial, final = 0.295977 1.09148e-08 Final line search alpha, max atom move = 1 1.09148e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.78 | 15.78 | 15.78 | 0.0 | 89.94 Neigh | 0.55083 | 0.55083 | 0.55083 | 0.0 | 3.14 Comm | 0.28884 | 0.28884 | 0.28884 | 0.0 | 1.65 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.12 Other | | 0.904 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1864777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864777 -212.4762 -212.4762 -9.0344239 -35.957273 65.945783 -57.091782 -212.4762 0 1864800 -212.47655 -212.47655 -5.0642835 -5.7591431 -5.6728538 -3.7608534 -212.47655 0 1864900 -212.47658 -212.47658 0.12777656 1.2985984 0.39478063 -1.3100493 -212.47658 0 1865000 -212.47659 -212.47659 0.12445874 0.42309037 0.15221116 -0.20192532 -212.47659 0 1865100 -212.47659 -212.47659 0.13944551 0.063456661 0.14243461 0.21244526 -212.47659 0 1865200 -212.47659 -212.47659 -0.023234136 0.037794892 -0.055694039 -0.051803261 -212.47659 0 1865214 -212.47659 -212.47659 0.005980946 0.006521138 0.004100743 0.0073209571 -212.47659 0 Loop time of 13.8339 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.476195987 -212.476592555 -212.476592555 Force two-norm initial, final = 0.298675 5.10549e-05 Force max component initial, final = 0.206524 2.29299e-05 Final line search alpha, max atom move = 1 2.29299e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.103 | 12.103 | 12.103 | 0.0 | 87.49 Neigh | 0.85516 | 0.85516 | 0.85516 | 0.0 | 6.18 Comm | 0.20285 | 0.20285 | 0.20285 | 0.0 | 1.47 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.017292 | 0.017292 | 0.017292 | 0.0 | 0.12 Other | | 0.6557 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 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 = 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 : 1865214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865214 -212.48786 -212.48786 -3.9605611 -58.988689 71.485893 -24.378887 -212.48786 0 1865300 -212.48798 -212.48798 -0.28768197 -0.24658799 -0.46623695 -0.15022098 -212.48798 0 1865400 -212.48799 -212.48799 0.12534602 0.20144194 0.11849492 0.056101194 -212.48799 0 1865475 -212.48799 -212.48799 0.003182697 0.0189628 -0.020280948 0.010866239 -212.48799 0 Loop time of 8.13416 on 1 procs for 261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.487858228 -212.487986138 -212.487986138 Force two-norm initial, final = 0.300703 9.42943e-05 Force max component initial, final = 0.223862 6.34893e-05 Final line search alpha, max atom move = 1 6.34893e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4546 | 7.4546 | 7.4546 | 0.0 | 91.65 Neigh | 0.19144 | 0.19144 | 0.19144 | 0.0 | 2.35 Comm | 0.099514 | 0.099514 | 0.099514 | 0.0 | 1.22 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.01 Other | | 0.3879 | | | 4.77 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: 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 = 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 : 1865475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865475 -212.48434 -212.48434 2.3430786 -77.752337 75.926476 8.8550966 -212.48434 0 1865500 -212.48443 -212.48443 -0.046605486 -0.19922085 0.25796425 -0.19855986 -212.48443 0 1865600 -212.48443 -212.48443 0.020366571 -0.18131265 0.03429606 0.20811631 -212.48443 0 1865700 -212.48443 -212.48443 0.0081734273 -0.059096967 -0.087568321 0.17118557 -212.48443 0 1865738 -212.48443 -212.48443 -0.00015947855 0.00075052599 9.6183028e-05 -0.0013251447 -212.48443 0 Loop time of 8.0667 on 1 procs for 263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.484335298 -212.48443307 -212.48443307 Force two-norm initial, final = 0.341544 1.01291e-05 Force max component initial, final = 0.24348 4.14961e-06 Final line search alpha, max atom move = 1 4.14961e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4647 | 7.4647 | 7.4647 | 0.0 | 92.54 Neigh | 0.20834 | 0.20834 | 0.20834 | 0.0 | 2.58 Comm | 0.098281 | 0.098281 | 0.098281 | 0.0 | 1.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.01 Other | | 0.2947 | | | 3.65 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: 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865738 -212.46884 -212.46884 7.0158851 -91.197935 76.323245 35.922345 -212.46884 0 1865800 -212.46905 -212.46905 0.29577491 0.33538297 0.22607296 0.32586881 -212.46905 0 1865900 -212.46905 -212.46905 -0.054287209 -0.11283959 -0.1488247 0.098802667 -212.46905 0 1866000 -212.46905 -212.46905 0.097864823 0.093706435 0.21584281 -0.015954777 -212.46905 0 1866100 -212.46905 -212.46905 -0.051431776 -0.073656227 -0.046543242 -0.034095858 -212.46905 0 1866196 -212.46905 -212.46905 -8.6821228e-05 -0.00080646955 0.00050398826 4.2017612e-05 -212.46905 0 Loop time of 14.0709 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.468836921 -212.469054152 -212.469054152 Force two-norm initial, final = 0.389807 3.76314e-06 Force max component initial, final = 0.285588 2.52661e-06 Final line search alpha, max atom move = 1 2.52661e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 90.96 Neigh | 0.36168 | 0.36168 | 0.36168 | 0.0 | 2.57 Comm | 0.36404 | 0.36404 | 0.36404 | 0.0 | 2.59 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.5458 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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 = 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 : 1866196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866196 -212.48758 -212.48758 -5.9845494 2.1116164 19.903506 -39.96877 -212.48758 0 1866200 -212.48767 -212.48767 30.209219 28.887156 34.532132 27.20837 -212.48767 0 1866300 -212.48773 -212.48773 -0.62872449 -0.81292037 1.0744811 -2.1477342 -212.48773 0 1866400 -212.48774 -212.48774 -0.28120834 0.27386206 0.41702605 -1.5345131 -212.48774 0 1866500 -212.48774 -212.48774 0.24226173 0.44668908 0.24081266 0.039283452 -212.48774 0 1866600 -212.48774 -212.48774 -0.092918078 -0.10658434 -0.075060896 -0.097109 -212.48774 0 1866700 -212.48774 -212.48774 0.035905604 0.030746291 0.00039429121 0.07657623 -212.48774 0 1866800 -212.48774 -212.48774 -0.0079625114 0.011481446 -0.0027679794 -0.032601001 -212.48774 0 1866900 -212.48774 -212.48774 0.0081064368 -0.10314095 0.074063152 0.053397112 -212.48774 0 1867000 -212.48774 -212.48774 0.0049169962 0.0075868601 -0.0023162308 0.0094803592 -212.48774 0 1867064 -212.48774 -212.48774 0.0003199794 0.00016551341 0.00077589777 1.8527024e-05 -212.48774 0 Loop time of 27.2067 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 = -212.487576596 -212.487738643 -212.487738643 Force two-norm initial, final = 0.142867 2.48793e-06 Force max component initial, final = 0.125168 2.42953e-06 Final line search alpha, max atom move = 1 2.42953e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.793 | 24.793 | 24.793 | 0.0 | 91.13 Neigh | 0.79438 | 0.79438 | 0.79438 | 0.0 | 2.92 Comm | 0.41999 | 0.41999 | 0.41999 | 0.0 | 1.54 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 0.01 Other | | 1.197 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867064 -212.46677 -212.46677 5.7751952 -98.105497 71.696869 43.734214 -212.46677 0 1867100 -212.46705 -212.46705 1.4391056 2.0396344 0.61049754 1.667185 -212.46705 0 1867200 -212.46706 -212.46706 1.2056185 -0.61790596 2.1313223 2.1034393 -212.46706 0 1867300 -212.46706 -212.46706 0.012646451 -0.079345609 0.2361033 -0.11881834 -212.46706 0 1867400 -212.46706 -212.46706 0.33266431 0.34530999 0.56021378 0.092469177 -212.46706 0 1867500 -212.46707 -212.46707 0.022256394 0.01770635 0.025552555 0.023510278 -212.46707 0 1867600 -212.46707 -212.46707 -0.024457164 -0.0056770293 -0.036220543 -0.03147392 -212.46707 0 1867700 -212.46707 -212.46707 0.01160511 0.010877304 0.020990596 0.0029474302 -212.46707 0 1867712 -212.46707 -212.46707 -0.0003805579 -0.00026545807 0.00058664166 -0.0014628573 -212.46707 0 Loop time of 20.1609 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.46677209 -212.467065579 -212.467065579 Force two-norm initial, final = 0.40571 1.23691e-05 Force max component initial, final = 0.307221 4.58055e-06 Final line search alpha, max atom move = 1 4.58055e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.443 | 18.443 | 18.443 | 0.0 | 91.48 Neigh | 0.33895 | 0.33895 | 0.33895 | 0.0 | 1.68 Comm | 0.35657 | 0.35657 | 0.35657 | 0.0 | 1.77 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.01 Other | | 1.021 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1867712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867712 -212.4417 -212.4417 7.2103647 -92.718582 63.412215 50.937461 -212.4417 0 1867800 -212.44205 -212.44205 -0.65298253 0.3623727 -0.555525 -1.7657953 -212.44205 0 1867900 -212.44206 -212.44206 0.13876594 0.14064401 0.11883118 0.15682262 -212.44206 0 1868000 -212.44206 -212.44206 -0.047455977 0.062482092 -0.056047286 -0.14880274 -212.44206 0 1868100 -212.44206 -212.44206 -0.017285933 -0.069863935 -0.029304907 0.047311044 -212.44206 0 1868200 -212.44206 -212.44206 0.0012873454 0.0016043888 0.0011916243 0.001066023 -212.44206 0 1868300 -212.44206 -212.44206 0.00013150663 0.00018142712 0.00017110093 4.1991849e-05 -212.44206 0 1868400 -212.44206 -212.44206 1.3317385e-05 4.1818366e-05 5.9110721e-05 -6.0976933e-05 -212.44206 0 1868500 -212.44206 -212.44206 3.2125468e-06 2.3992759e-07 5.8800046e-06 3.5177082e-06 -212.44206 0 1868600 -212.44206 -212.44206 2.9174953e-06 3.0823024e-06 2.9979202e-06 2.6722632e-06 -212.44206 0 1868700 -212.44206 -212.44206 3.2148445e-07 2.9631222e-07 -1.457584e-07 8.1389953e-07 -212.44206 0 1868800 -212.44206 -212.44206 5.3886999e-07 4.0170925e-07 5.7721332e-07 6.3768739e-07 -212.44206 0 1868900 -212.44206 -212.44206 1.5546078e-09 2.3636498e-09 -6.9696686e-10 2.9971404e-09 -212.44206 0 1868917 -212.44206 -212.44206 7.1107395e-11 3.9692332e-10 -9.8576056e-10 8.0215943e-10 -212.44206 0 Loop time of 36.8757 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 = -212.441696293 -212.442055633 -212.442055633 Force two-norm initial, final = 0.388242 6.926e-12 Force max component initial, final = 0.290362 3.08633e-12 Final line search alpha, max atom move = 1 3.08633e-12 Iterations, force evaluations = 1205 2409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.374 | 34.374 | 34.374 | 0.0 | 93.22 Neigh | 0.36213 | 0.36213 | 0.36213 | 0.0 | 0.98 Comm | 0.60885 | 0.60885 | 0.60885 | 0.0 | 1.65 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.0026388 | 0.0026388 | 0.0026388 | 0.0 | 0.01 Other | | 1.528 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 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 = 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 : 1868917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868917 -212.41609 -212.41609 10.164031 -83.553441 55.752502 58.293031 -212.41609 0 1869000 -212.41646 -212.41646 0.88028604 1.1293618 0.53631732 0.975179 -212.41646 0 1869100 -212.41646 -212.41646 -0.32722709 -0.3586057 -0.21132818 -0.41174738 -212.41646 0 1869200 -212.41646 -212.41646 -0.31272151 -0.24809476 -0.39909702 -0.29097275 -212.41646 0 1869300 -212.41646 -212.41646 0.41156569 0.51443413 0.1055129 0.61475004 -212.41646 0 1869400 -212.41646 -212.41646 0.01794009 0.0063844013 0.012646286 0.034789582 -212.41646 0 1869500 -212.41646 -212.41646 0.015081535 0.014689809 -0.016878826 0.047433622 -212.41646 0 1869600 -212.41646 -212.41646 0.00067447074 -0.00020022099 0.0011915589 0.0010320743 -212.41646 0 1869700 -212.41646 -212.41646 -9.0761069e-07 -1.38054e-05 9.59437e-06 1.4881982e-06 -212.41646 0 1869800 -212.41646 -212.41646 -5.5018907e-09 -4.764767e-09 -3.7953831e-09 -7.9455218e-09 -212.41646 0 1869900 -212.41646 -212.41646 4.9520883e-09 3.5171828e-09 9.3218837e-09 2.0171983e-09 -212.41646 0 1869993 -212.41646 -212.41646 1.4174291e-10 5.995893e-11 -1.7567096e-10 5.4094075e-10 -212.41646 0 Loop time of 32.9888 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.416088528 -212.416461256 -212.416461256 Force two-norm initial, final = 0.365975 2.20521e-12 Force max component initial, final = 0.261671 1.69393e-12 Final line search alpha, max atom move = 1 1.69393e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.871 | 30.871 | 30.871 | 0.0 | 93.58 Neigh | 0.34731 | 0.34731 | 0.34731 | 0.0 | 1.05 Comm | 0.5743 | 0.5743 | 0.5743 | 0.0 | 1.74 Output | 0.020785 | 0.020785 | 0.020785 | 0.0 | 0.06 Modify | 0.0023234 | 0.0023234 | 0.0023234 | 0.0 | 0.01 Other | | 1.173 | | | 3.56 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: 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 = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869993 -212.39299 -212.39299 8.7994044 -69.748691 43.759714 52.38719 -212.39299 0 1870000 -212.39319 -212.39319 1.0950485 4.8358469 -2.5011065 0.9504052 -212.39319 0 1870100 -212.39327 -212.39327 -0.37971154 -1.121178 -0.097424891 0.079468232 -212.39327 0 1870200 -212.39328 -212.39328 -0.2734477 -0.2807788 -0.54563912 0.0060748278 -212.39328 0 1870300 -212.39328 -212.39328 -0.31901133 -0.16786417 -0.42660242 -0.36256742 -212.39328 0 1870400 -212.39328 -212.39328 0.060570848 0.048779703 0.024823586 0.10810926 -212.39328 0 1870500 -212.39328 -212.39328 0.017373427 0.017273567 0.0086499544 0.026196761 -212.39328 0 1870600 -212.39328 -212.39328 -0.013878749 -0.019021377 -0.049310202 0.026695332 -212.39328 0 1870700 -212.39328 -212.39328 -0.00069404474 -0.005124914 -0.0042335956 0.0072763754 -212.39328 0 1870800 -212.39328 -212.39328 -0.0019473845 0.0020788735 -0.013705243 0.0057842163 -212.39328 0 1870900 -212.39328 -212.39328 -0.00068718489 0.00010596753 0.00026942811 -0.0024369503 -212.39328 0 1871000 -212.39328 -212.39328 9.4329073e-05 -0.0016926925 -0.0011141082 0.0030897879 -212.39328 0 1871100 -212.39328 -212.39328 -7.8619093e-05 -0.00085699168 -0.0019247547 0.0025458891 -212.39328 0 1871200 -212.39328 -212.39328 -7.3298171e-05 5.9938165e-05 -9.48961e-05 -0.00018493658 -212.39328 0 1871300 -212.39328 -212.39328 2.72706e-05 3.1943808e-05 3.0126826e-05 1.9741167e-05 -212.39328 0 1871400 -212.39328 -212.39328 -1.6068792e-09 2.2629472e-08 -2.5066443e-08 -2.3836669e-09 -212.39328 0 1871500 -212.39328 -212.39328 -4.4691838e-09 3.5615197e-10 -2.180798e-10 -1.3545624e-08 -212.39328 0 1871600 -212.39328 -212.39328 -3.662718e-10 -5.3753733e-10 -1.9376938e-09 1.3764157e-09 -212.39328 0 1871609 -212.39328 -212.39328 6.1786709e-10 1.2217277e-09 1.2607356e-09 -6.2886207e-10 -212.39328 0 Loop time of 49.6369 on 1 procs for 1616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.392988386 -212.393279614 -212.393279614 Force two-norm initial, final = 0.30785 6.18356e-12 Force max component initial, final = 0.218451 3.94811e-12 Final line search alpha, max atom move = 1 3.94811e-12 Iterations, force evaluations = 1616 3232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.997 | 45.997 | 45.997 | 0.0 | 92.67 Neigh | 0.63918 | 0.63918 | 0.63918 | 0.0 | 1.29 Comm | 0.93687 | 0.93687 | 0.93687 | 0.0 | 1.89 Output | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.00 Modify | 0.01986 | 0.01986 | 0.01986 | 0.0 | 0.04 Other | | 2.044 | | | 4.12 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: 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 = 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 : 1871609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871609 -212.37481 -212.37481 6.3454196 -51.972904 32.28747 38.721693 -212.37481 0 1871700 -212.37498 -212.37498 -0.3713566 -0.53269244 -0.001093461 -0.58028389 -212.37498 0 1871800 -212.37498 -212.37498 0.077581821 0.19649628 0.081984032 -0.045734845 -212.37498 0 1871900 -212.37498 -212.37498 0.11707194 0.10359067 0.1284795 0.11914565 -212.37498 0 1872000 -212.37498 -212.37498 -0.0016311968 0.0057764477 0.0029158964 -0.013585935 -212.37498 0 1872100 -212.37498 -212.37498 -0.016678569 0.019343522 -0.074953176 0.0055739471 -212.37498 0 1872200 -212.37498 -212.37498 0.00032439176 0.00029820756 0.00085734753 -0.0001823798 -212.37498 0 1872300 -212.37498 -212.37498 -0.00026370126 -0.00045951258 -0.00080043081 0.00046883961 -212.37498 0 1872400 -212.37498 -212.37498 -1.6091981e-07 -5.7468064e-09 -8.0727991e-08 -3.9628463e-07 -212.37498 0 1872500 -212.37498 -212.37498 2.8638387e-10 -2.5583806e-08 3.9162625e-08 -1.2719668e-08 -212.37498 0 1872600 -212.37498 -212.37498 -1.7550607e-09 -2.2526833e-09 -2.017933e-09 -9.9456571e-10 -212.37498 0 1872622 -212.37498 -212.37498 2.6930915e-09 4.4921987e-09 1.1604795e-09 2.4265964e-09 -212.37498 0 Loop time of 30.9952 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 = -212.374812636 -212.374984609 -212.374984609 Force two-norm initial, final = 0.228622 1.70659e-11 Force max component initial, final = 0.162787 1.40736e-11 Final line search alpha, max atom move = 1 1.40736e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.929 | 28.929 | 28.929 | 0.0 | 93.33 Neigh | 0.30301 | 0.30301 | 0.30301 | 0.0 | 0.98 Comm | 0.47954 | 0.47954 | 0.47954 | 0.0 | 1.55 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.022658 | 0.022658 | 0.022658 | 0.0 | 0.07 Other | | 1.261 | | | 4.07 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: 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 = 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 : 1872622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872622 -212.36332 -212.36332 7.3465585 -27.041939 18.915426 30.166188 -212.36332 0 1872700 -212.36339 -212.36339 0.27693215 -0.0021617979 0.75814946 0.074808791 -212.36339 0 1872800 -212.36339 -212.36339 0.1546899 0.36734962 -0.0065915519 0.10331164 -212.36339 0 1872900 -212.36339 -212.36339 0.019283952 0.078362686 -0.055418451 0.034907621 -212.36339 0 1873000 -212.36339 -212.36339 -0.06326873 -0.032846188 -0.11511192 -0.041848087 -212.36339 0 1873100 -212.36339 -212.36339 0.0016986178 -8.8874617e-05 0.0022122622 0.0029724658 -212.36339 0 1873200 -212.36339 -212.36339 -3.6048041e-05 0.0002183353 -0.00019327319 -0.00013320623 -212.36339 0 1873272 -212.36339 -212.36339 5.9314589e-06 -9.6023699e-05 -6.6934982e-05 0.00018075306 -212.36339 0 Loop time of 19.9342 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.363318002 -212.363393768 -212.363393768 Force two-norm initial, final = 0.141303 6.76474e-07 Force max component initial, final = 0.0944889 5.66149e-07 Final line search alpha, max atom move = 1 5.66149e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.519 | 18.519 | 18.519 | 0.0 | 92.90 Neigh | 0.24648 | 0.24648 | 0.24648 | 0.0 | 1.24 Comm | 0.32467 | 0.32467 | 0.32467 | 0.0 | 1.63 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.11 Other | | 0.8218 | | | 4.12 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: 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 = 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 : 1873272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873272 -212.35964 -212.35964 1.1425871 -8.1216335 5.8055268 5.7438681 -212.35964 0 1873300 -212.35965 -212.35965 0.3734381 0.50512117 0.13929509 0.47589803 -212.35965 0 1873400 -212.35965 -212.35965 0.21914195 0.17843299 0.30635636 0.17263651 -212.35965 0 1873500 -212.35966 -212.35966 -0.41440423 -0.39647283 -0.40725513 -0.43948475 -212.35966 0 1873600 -212.35966 -212.35966 -0.23715228 -0.15675917 -0.31412546 -0.24057221 -212.35966 0 1873700 -212.35966 -212.35966 -0.001008575 -0.024773302 0.0055800294 0.016167547 -212.35966 0 1873708 -212.35966 -212.35966 0.00019542055 -0.0020407137 0.00044446881 0.0021825066 -212.35966 0 Loop time of 13.3435 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.359644518 -212.359655434 -212.359655434 Force two-norm initial, final = 0.0367956 1.44049e-05 Force max component initial, final = 0.0254404 6.83648e-06 Final line search alpha, max atom move = 1 6.83648e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.462 | 12.462 | 12.462 | 0.0 | 93.39 Neigh | 0.089017 | 0.089017 | 0.089017 | 0.0 | 0.67 Comm | 0.15212 | 0.15212 | 0.15212 | 0.0 | 1.14 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.01 Other | | 0.6393 | | | 4.79 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: 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 = 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 : 1873708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873708 -212.364 -212.364 -0.80160432 9.9014322 -6.7834782 -5.522767 -212.364 0 1873800 -212.36401 -212.36401 -0.24952517 -0.025629344 -0.34407457 -0.3788716 -212.36401 0 1873900 -212.36401 -212.36401 -0.21114394 -0.026812342 -0.26583985 -0.34077964 -212.36401 0 1874000 -212.36401 -212.36401 -0.14130612 -0.075321019 -0.22987919 -0.11871816 -212.36401 0 1874100 -212.36401 -212.36401 -0.052270908 -0.20310557 -0.034842559 0.081135406 -212.36401 0 1874200 -212.36401 -212.36401 0.0010834457 -0.0018122521 -0.010551898 0.015614487 -212.36401 0 1874300 -212.36401 -212.36401 -0.00030117667 -0.0003486849 3.7990611e-05 -0.00059283573 -212.36401 0 1874391 -212.36401 -212.36401 3.4535274e-05 4.3238224e-05 2.5607033e-05 3.4760564e-05 -212.36401 0 Loop time of 20.7913 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.364000864 -212.364011781 -212.364011781 Force two-norm initial, final = 0.0420309 1.96995e-07 Force max component initial, final = 0.0310157 1.35436e-07 Final line search alpha, max atom move = 1 1.35436e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 93.11 Neigh | 0.088878 | 0.088878 | 0.088878 | 0.0 | 0.43 Comm | 0.46916 | 0.46916 | 0.46916 | 0.0 | 2.26 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.01 Other | | 0.8736 | | | 4.20 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: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874391 -212.37604 -212.37604 -8.0308913 26.717321 -21.057017 -29.752979 -212.37604 0 1874400 -212.3761 -212.3761 7.9669316 1.3070816 2.7228058 19.870907 -212.3761 0 1874500 -212.37612 -212.37612 -0.024734254 0.24665992 -0.13087263 -0.18999005 -212.37612 0 1874600 -212.37612 -212.37612 0.084305424 0.12926206 -0.019446207 0.14310042 -212.37612 0 1874700 -212.37612 -212.37612 0.044314253 0.036758567 0.010294237 0.085889956 -212.37612 0 1874800 -212.37612 -212.37612 0.00080419911 0.00076179822 0.00082425668 0.00082654243 -212.37612 0 1874900 -212.37612 -212.37612 1.4553292e-07 -1.3906154e-06 -9.9918055e-07 2.8263947e-06 -212.37612 0 1875000 -212.37612 -212.37612 -1.1323472e-07 2.1159496e-09 -2.2856215e-07 -1.1325795e-07 -212.37612 0 1875071 -212.37612 -212.37612 -1.5318977e-08 -3.6308903e-08 3.0306782e-10 -9.9510957e-09 -212.37612 0 Loop time of 20.9443 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 = -212.37604391 -212.376124611 -212.376124611 Force two-norm initial, final = 0.142836 1.20417e-10 Force max component initial, final = 0.0931991 1.13717e-10 Final line search alpha, max atom move = 1 1.13717e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.664 | 19.664 | 19.664 | 0.0 | 93.89 Neigh | 0.19556 | 0.19556 | 0.19556 | 0.0 | 0.93 Comm | 0.29907 | 0.29907 | 0.29907 | 0.0 | 1.43 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.01 Other | | 0.7839 | | | 3.74 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: 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 = 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 : 1875071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875071 -212.39476 -212.39476 -7.3747043 49.733719 -33.116834 -38.740997 -212.39476 0 1875100 -212.39491 -212.39491 -1.6210233 -1.2936278 -1.1646065 -2.4048355 -212.39491 0 1875200 -212.39493 -212.39493 -0.091827267 -0.024933421 0.19652212 -0.4470705 -212.39493 0 1875300 -212.39493 -212.39493 0.080797177 -0.13155347 -0.084536208 0.45848121 -212.39493 0 1875400 -212.39493 -212.39493 0.047880195 0.1315213 0.01459819 -0.0024789053 -212.39493 0 1875500 -212.39493 -212.39493 0.00029527778 0.00018456282 0.00018005308 0.00052121746 -212.39493 0 1875600 -212.39493 -212.39493 1.0397832e-06 -6.0100852e-06 6.4939916e-06 2.6354432e-06 -212.39493 0 1875700 -212.39493 -212.39493 -1.1203502e-08 -3.8807766e-08 -3.6102479e-08 4.129974e-08 -212.39493 0 1875702 -212.39493 -212.39493 8.873688e-09 9.2231844e-09 7.1234078e-09 1.0274472e-08 -212.39493 0 Loop time of 19.5541 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 = -212.394757757 -212.394930678 -212.394930678 Force two-norm initial, final = 0.224881 5.85258e-11 Force max component initial, final = 0.155779 3.21843e-11 Final line search alpha, max atom move = 1 3.21843e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.91 | 17.91 | 17.91 | 0.0 | 91.59 Neigh | 0.48003 | 0.48003 | 0.48003 | 0.0 | 2.45 Comm | 0.29186 | 0.29186 | 0.29186 | 0.0 | 1.49 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.01 Other | | 0.8706 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875702 -212.41832 -212.41832 -10.934139 66.160292 -45.414119 -53.548591 -212.41832 0 1875800 -212.4186 -212.4186 1.2611865 2.4252528 -0.67914383 2.0374504 -212.4186 0 1875900 -212.41861 -212.41861 -0.052963252 -0.36848078 -0.060931093 0.27052212 -212.41861 0 1876000 -212.41861 -212.41861 -0.062926946 0.012173884 -0.17768012 -0.023274604 -212.41861 0 1876100 -212.41861 -212.41861 0.00070473976 -0.0092388586 -0.031420654 0.042773732 -212.41861 0 1876200 -212.41861 -212.41861 -0.016217488 -0.025135944 -0.0071878712 -0.016328648 -212.41861 0 1876300 -212.41861 -212.41861 3.650191e-05 5.0068143e-05 3.5093387e-05 2.4344199e-05 -212.41861 0 1876400 -212.41861 -212.41861 -1.9693158e-05 -7.6498247e-05 -4.6567562e-05 6.3986335e-05 -212.41861 0 1876459 -212.41861 -212.41861 6.0327091e-06 6.5069875e-06 6.2441359e-06 5.3470038e-06 -212.41861 0 Loop time of 23.4976 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.418316471 -212.418611829 -212.418611829 Force two-norm initial, final = 0.304323 3.29079e-08 Force max component initial, final = 0.207221 2.03737e-08 Final line search alpha, max atom move = 1 2.03737e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.588 | 21.588 | 21.588 | 0.0 | 91.88 Neigh | 0.6075 | 0.6075 | 0.6075 | 0.0 | 2.59 Comm | 0.36111 | 0.36111 | 0.36111 | 0.0 | 1.54 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.09 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.01 Other | | 0.9182 | | | 3.91 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: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1876459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876459 -212.4443 -212.4443 -11.091702 79.146923 -56.082766 -56.339264 -212.4443 0 1876500 -212.44464 -212.44464 -5.8229082 2.4204191 -10.38248 -9.5066637 -212.44464 0 1876600 -212.44467 -212.44467 0.2408301 0.33301126 -0.00034146656 0.38982052 -212.44467 0 1876700 -212.44467 -212.44467 -0.0099756309 0.023120571 -0.0062573157 -0.046790148 -212.44467 0 1876779 -212.44467 -212.44467 0.00018701047 -0.00087095354 -0.00014075426 0.0015727392 -212.44467 0 Loop time of 10.1599 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.44429946 -212.444670278 -212.444670278 Force two-norm initial, final = 0.353558 6.39001e-06 Force max component initial, final = 0.24788 4.92612e-06 Final line search alpha, max atom move = 1 4.92612e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0286 | 9.0286 | 9.0286 | 0.0 | 88.86 Neigh | 0.52061 | 0.52061 | 0.52061 | 0.0 | 5.12 Comm | 0.20449 | 0.20449 | 0.20449 | 0.0 | 2.01 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Other | | 0.4054 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1876779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876779 -212.46954 -212.46954 -9.5241077 89.489664 -64.757937 -53.30405 -212.46954 0 1876800 -212.46987 -212.46987 0.44242148 0.27521553 0.95516783 0.096881086 -212.46987 0 1876900 -212.46991 -212.46991 0.036392247 -0.12256617 -0.88081674 1.1125597 -212.46991 0 1877000 -212.46991 -212.46991 -0.031887813 0.018211872 -0.13264829 0.018772982 -212.46991 0 1877100 -212.46991 -212.46991 -0.10357773 0.0030444124 -0.21089107 -0.10288653 -212.46991 0 1877200 -212.46991 -212.46991 0.0072713518 0.0078648912 0.004842911 0.0091062533 -212.46991 0 1877300 -212.46991 -212.46991 -0.00010792431 -0.0018234584 -0.00038846886 0.0018881544 -212.46991 0 1877400 -212.46991 -212.46991 -1.4320843e-06 -1.0667008e-06 -3.4858031e-06 2.5625102e-07 -212.46991 0 1877500 -212.46991 -212.46991 -1.7747069e-09 7.1496707e-09 -1.3735787e-08 1.2619957e-09 -212.46991 0 1877600 -212.46991 -212.46991 -2.4253371e-09 -1.0501398e-09 -6.0871087e-09 -1.3876273e-10 -212.46991 0 1877619 -212.46991 -212.46991 -9.1488915e-10 -1.1963922e-09 -3.3100149e-10 -1.2172737e-09 -212.46991 0 Loop time of 25.9651 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.469541985 -212.46990805 -212.46990805 Force two-norm initial, final = 0.386009 5.72562e-12 Force max component initial, final = 0.28025 3.81244e-12 Final line search alpha, max atom move = 1 3.81244e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.243 | 24.243 | 24.243 | 0.0 | 93.37 Neigh | 0.30988 | 0.30988 | 0.30988 | 0.0 | 1.19 Comm | 0.37909 | 0.37909 | 0.37909 | 0.0 | 1.46 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.022173 | 0.022173 | 0.022173 | 0.0 | 0.09 Other | | 1.011 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1877619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877619 -212.49022 -212.49022 -9.8489113 91.037382 -73.010307 -47.573809 -212.49022 0 1877700 -212.4905 -212.4905 0.88236042 2.1337502 0.3937912 0.11953989 -212.4905 0 1877800 -212.49052 -212.49052 0.68462196 0.32134944 0.94416725 0.78834918 -212.49052 0 1877900 -212.49052 -212.49052 0.00019866818 -0.0028517906 0.00033040416 0.0031173909 -212.49052 0 1878000 -212.49052 -212.49052 -0.00033450503 0.0001387922 0.00022819502 -0.0013705023 -212.49052 0 1878100 -212.49052 -212.49052 -1.1781121e-06 -2.0393711e-06 -2.3255939e-07 -1.2624057e-06 -212.49052 0 1878200 -212.49052 -212.49052 -3.0220624e-07 1.0356473e-07 -6.7827775e-07 -3.3190569e-07 -212.49052 0 1878281 -212.49052 -212.49052 -7.2274459e-09 -8.2989796e-09 1.1977837e-09 -1.4581142e-08 -212.49052 0 Loop time of 20.5873 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.490220611 -212.490517951 -212.490517951 Force two-norm initial, final = 0.395902 5.38445e-11 Force max component initial, final = 0.285079 4.56638e-11 Final line search alpha, max atom move = 1 4.56638e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.075 | 19.075 | 19.075 | 0.0 | 92.66 Neigh | 0.32353 | 0.32353 | 0.32353 | 0.0 | 1.57 Comm | 0.29246 | 0.29246 | 0.29246 | 0.0 | 1.42 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.01 Other | | 0.8941 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1878281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878281 -212.50224 -212.50224 -4.1628769 90.379742 -76.419881 -26.448492 -212.50224 0 1878300 -212.5024 -212.5024 2.3268084 0.57006703 3.9298089 2.4805493 -212.5024 0 1878400 -212.50241 -212.50241 0.032494767 0.33028617 0.41976191 -0.65256378 -212.50241 0 1878500 -212.50241 -212.50241 0.027521321 0.0073300169 -0.095477964 0.17071191 -212.50241 0 1878600 -212.50241 -212.50241 0.060582727 0.056178739 -0.052884939 0.17845438 -212.50241 0 1878700 -212.50241 -212.50241 -0.00026957766 -0.0026138915 0.0014834122 0.00032174631 -212.50241 0 1878757 -212.50241 -212.50241 0.019889144 0.02348894 0.011717465 0.024461027 -212.50241 0 Loop time of 14.65 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.502240273 -212.502413357 -212.502413357 Force two-norm initial, final = 0.380213 0.000112684 Force max component initial, final = 0.283003 7.6598e-05 Final line search alpha, max atom move = 1 7.6598e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.565 | 13.565 | 13.565 | 0.0 | 92.60 Neigh | 0.080426 | 0.080426 | 0.080426 | 0.0 | 0.55 Comm | 0.29579 | 0.29579 | 0.29579 | 0.0 | 2.02 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.7073 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1878757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878757 -212.50176 -212.50176 -0.04958588 78.262194 -79.620828 1.2098768 -212.50176 0 1878800 -212.50186 -212.50186 0.34965413 0.79066101 0.10518855 0.15311283 -212.50186 0 1878900 -212.50186 -212.50186 -0.17983174 -0.31187316 0.13474923 -0.36237129 -212.50186 0 1879000 -212.50186 -212.50186 -0.0041210784 -0.013859777 -0.0058593759 0.0073559174 -212.50186 0 1879100 -212.50186 -212.50186 -0.0052263584 0.017284888 -0.019957804 -0.013006159 -212.50186 0 1879188 -212.50186 -212.50186 0.00043796894 0.0041581681 -0.00090285904 -0.0019414022 -212.50186 0 Loop time of 13.1412 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.501758233 -212.501856693 -212.501856693 Force two-norm initial, final = 0.349658 1.69127e-05 Force max component initial, final = 0.249306 1.30153e-05 Final line search alpha, max atom move = 1 1.30153e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.351 | 12.351 | 12.351 | 0.0 | 93.99 Neigh | 0.0057278 | 0.0057278 | 0.0057278 | 0.0 | 0.04 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 1.09 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.01 Other | | 0.64 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879188 -212.48567 -212.48567 6.5268588 63.083525 -79.708713 36.205764 -212.48567 0 1879200 -212.48585 -212.48585 7.3627095 0.071756483 19.262781 2.7535911 -212.48585 0 1879300 -212.48587 -212.48587 -0.066743084 -0.30141087 -0.36067322 0.46185484 -212.48587 0 1879400 -212.48588 -212.48588 0.078655205 0.10129951 0.1377819 -0.0031157947 -212.48588 0 1879500 -212.48588 -212.48588 0.070386927 0.073488605 0.061015109 0.076657067 -212.48588 0 1879600 -212.48588 -212.48588 0.00078150382 0.0024128803 -0.0036565715 0.0035882026 -212.48588 0 1879651 -212.48588 -212.48588 -0.0026254854 -0.0020772364 -0.00206928 -0.0037299399 -212.48588 0 Loop time of 14.3689 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.485668264 -212.485875847 -212.485875847 Force two-norm initial, final = 0.338876 1.49902e-05 Force max component initial, final = 0.249581 1.16783e-05 Final line search alpha, max atom move = 1 1.16783e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.258 | 13.258 | 13.258 | 0.0 | 92.27 Neigh | 0.16674 | 0.16674 | 0.16674 | 0.0 | 1.16 Comm | 0.24324 | 0.24324 | 0.24324 | 0.0 | 1.69 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Other | | 0.6997 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879651 -212.45249 -212.45249 12.216006 38.577702 -73.331868 71.402184 -212.45249 0 1879700 -212.45303 -212.45303 -0.64857476 0.79044109 -0.74922024 -1.9869451 -212.45303 0 1879800 -212.45304 -212.45304 0.74173471 0.95472572 1.1661052 0.10437325 -212.45304 0 1879900 -212.45304 -212.45304 0.50718777 -0.058099767 0.4522065 1.1274566 -212.45304 0 1880000 -212.45304 -212.45304 0.095911042 0.29214519 -0.31845784 0.31404577 -212.45304 0 1880100 -212.45304 -212.45304 -0.022556782 -0.04146741 -0.026363038 0.0001601017 -212.45304 0 1880200 -212.45304 -212.45304 0.0061269181 0.029419251 0.05743444 -0.068472937 -212.45304 0 1880300 -212.45304 -212.45304 0.0015515613 0.0081536999 -0.0050418222 0.0015428064 -212.45304 0 1880400 -212.45304 -212.45304 -0.00044164042 -0.00037360241 -0.00046209848 -0.00048922038 -212.45304 0 1880500 -212.45304 -212.45304 -3.636682e-06 -3.3108279e-06 -3.8475081e-06 -3.7517101e-06 -212.45304 0 1880600 -212.45304 -212.45304 -7.9706299e-08 -1.5192641e-08 -1.4201802e-07 -8.1908235e-08 -212.45304 0 1880641 -212.45304 -212.45304 2.2389796e-08 2.3817541e-08 3.479044e-08 8.561406e-09 -212.45304 0 Loop time of 30.6262 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.452493788 -212.453043808 -212.453043808 Force two-norm initial, final = 0.346457 1.35043e-10 Force max component initial, final = 0.229624 1.08979e-10 Final line search alpha, max atom move = 1 1.08979e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.567 | 28.567 | 28.567 | 0.0 | 93.28 Neigh | 0.45727 | 0.45727 | 0.45727 | 0.0 | 1.49 Comm | 0.42601 | 0.42601 | 0.42601 | 0.0 | 1.39 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.01 Other | | 1.173 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1880641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880641 -212.40249 -212.40249 23.804606 19.57291 -65.767331 117.60824 -212.40249 0 1880700 -212.40367 -212.40367 -2.2170246 -1.9854479 -7.0798041 2.4141783 -212.40367 0 1880800 -212.40371 -212.40371 -2.5284252 -1.9238323 -2.6761386 -2.9853047 -212.40371 0 1880900 -212.40372 -212.40372 0.0032453413 0.73363847 -0.63927608 -0.084626366 -212.40372 0 1881000 -212.40372 -212.40372 0.24576419 0.11522798 0.46223831 0.15982629 -212.40372 0 1881100 -212.40372 -212.40372 -0.0050519508 -0.033495268 -0.016297333 0.034636749 -212.40372 0 1881200 -212.40372 -212.40372 0.032822674 0.035423419 0.030558506 0.032486098 -212.40372 0 1881300 -212.40372 -212.40372 -0.041040445 -0.03567316 -0.0081131704 -0.079335006 -212.40372 0 1881400 -212.40372 -212.40372 -0.00053751636 -0.00051410489 -0.00058312773 -0.00051531645 -212.40372 0 1881468 -212.40372 -212.40372 -5.3493281e-05 -0.00039268261 -0.00058716144 0.00081936421 -212.40372 0 Loop time of 25.9512 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 = -212.402490406 -212.403719849 -212.403719849 Force two-norm initial, final = 0.433746 3.39963e-06 Force max component initial, final = 0.368294 2.56538e-06 Final line search alpha, max atom move = 1 2.56538e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.685 | 23.685 | 23.685 | 0.0 | 91.27 Neigh | 0.71378 | 0.71378 | 0.71378 | 0.0 | 2.75 Comm | 0.42867 | 0.42867 | 0.42867 | 0.0 | 1.65 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.01 Other | | 1.122 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881468 -212.33797 -212.33797 28.834325 -6.6640986 -59.182876 152.34995 -212.33797 0 1881500 -212.33983 -212.33983 -16.109774 -25.508409 -25.380922 2.5600077 -212.33983 0 1881600 -212.34 -212.34 0.15162824 0.43797996 1.1919125 -1.1750078 -212.34 0 1881700 -212.34 -212.34 -0.11648746 -0.40732691 0.11267761 -0.054813076 -212.34 0 1881800 -212.34 -212.34 -0.15157117 0.058674053 -0.3231529 -0.19023466 -212.34 0 1881900 -212.34001 -212.34001 -0.067178551 -0.12936654 -0.002212918 -0.069956198 -212.34001 0 1882000 -212.34001 -212.34001 -0.0087373852 -0.01603321 -0.01114377 0.00096482432 -212.34001 0 1882100 -212.34001 -212.34001 -0.0040688588 -0.0020451843 -0.0076701435 -0.0024912488 -212.34001 0 1882200 -212.34001 -212.34001 -6.9717625e-05 -0.00023593248 5.3818531e-05 -2.7038921e-05 -212.34001 0 1882263 -212.34001 -212.34001 -2.2455136e-08 1.1727047e-08 1.7242877e-08 -9.6335332e-08 -212.34001 0 Loop time of 24.592 on 1 procs for 795 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 = -212.33796611 -212.340005247 -212.340005247 Force two-norm initial, final = 0.522652 1.15124e-09 Force max component initial, final = 0.477158 3.0165e-10 Final line search alpha, max atom move = 0.5 1.50825e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.683 | 22.683 | 22.683 | 0.0 | 92.24 Neigh | 0.52698 | 0.52698 | 0.52698 | 0.0 | 2.14 Comm | 0.31635 | 0.31635 | 0.31635 | 0.0 | 1.29 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.01 Other | | 1.064 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1882263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882263 -212.26266 -212.26266 30.850981 -30.551583 -50.533294 173.63782 -212.26266 0 1882300 -212.26524 -212.26524 0.15329721 6.2202139 0.62115125 -6.3814736 -212.26524 0 1882400 -212.26537 -212.26537 -0.91388073 -0.75225087 -0.17673821 -1.8126531 -212.26537 0 1882500 -212.26538 -212.26538 0.086700418 0.060074891 0.066038644 0.13398772 -212.26538 0 1882600 -212.26538 -212.26538 0.33278673 -0.11176167 0.65082116 0.4593007 -212.26538 0 1882700 -212.26538 -212.26538 -0.04004211 -0.028316989 0.0123966 -0.10420594 -212.26538 0 1882800 -212.26538 -212.26538 0.018672046 0.013600199 0.016360341 0.026055597 -212.26538 0 1882900 -212.26538 -212.26538 -0.029437213 -0.026618863 -0.081327737 0.019634961 -212.26538 0 1883000 -212.26538 -212.26538 -9.0978253e-06 -1.8295017e-06 0.00011772388 -0.00014318786 -212.26538 0 1883100 -212.26538 -212.26538 1.8768462e-08 8.2900481e-08 9.9300564e-08 -1.2589566e-07 -212.26538 0 1883200 -212.26538 -212.26538 5.7295682e-08 -4.6255416e-08 1.8587671e-07 3.226575e-08 -212.26538 0 1883300 -212.26538 -212.26538 3.8755948e-09 9.8979902e-09 -1.4503434e-10 1.8738284e-09 -212.26538 0 1883316 -212.26538 -212.26538 3.1858672e-10 5.2123701e-10 1.9341335e-10 2.4110982e-10 -212.26538 0 Loop time of 32.7863 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 = -212.262661651 -212.26537732 -212.26537732 Force two-norm initial, final = 0.587316 2.71812e-12 Force max component initial, final = 0.543943 1.63346e-12 Final line search alpha, max atom move = 1 1.63346e-12 Iterations, force evaluations = 1053 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.008 | 30.008 | 30.008 | 0.0 | 91.52 Neigh | 0.89629 | 0.89629 | 0.89629 | 0.0 | 2.73 Comm | 0.58465 | 0.58465 | 0.58465 | 0.0 | 1.78 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0023026 | 0.0023026 | 0.0023026 | 0.0 | 0.01 Other | | 1.295 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1883316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883316 -212.18081 -212.18081 35.73067 -48.524801 -41.841968 197.55878 -212.18081 0 1883400 -212.18399 -212.18399 -1.208279 -4.6018029 -1.8276989 2.8046648 -212.18399 0 1883500 -212.18404 -212.18404 -0.09019063 -0.046066908 -0.10145035 -0.12305463 -212.18404 0 1883600 -212.18405 -212.18405 0.40631008 0.38303529 0.57078843 0.26510651 -212.18405 0 1883700 -212.18405 -212.18405 0.096017256 -0.028235829 0.08832749 0.22796011 -212.18405 0 1883800 -212.18405 -212.18405 -0.052863215 -0.058687435 -0.035767438 -0.064134772 -212.18405 0 1883900 -212.18405 -212.18405 0.031256345 0.095553012 0.024451548 -0.026235524 -212.18405 0 1884000 -212.18405 -212.18405 0.0035887185 -0.0047522983 -0.0081878052 0.023706259 -212.18405 0 1884100 -212.18405 -212.18405 0.00030663278 0.00017737443 0.00039735955 0.00034516435 -212.18405 0 1884108 -212.18405 -212.18405 0.0058500045 0.00055626492 0.0056196184 0.01137413 -212.18405 0 Loop time of 24.8145 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.180813936 -212.1840479 -212.1840479 Force two-norm initial, final = 0.66446 3.99442e-05 Force max component initial, final = 0.619019 3.56295e-05 Final line search alpha, max atom move = 1 3.56295e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.759 | 22.759 | 22.759 | 0.0 | 91.72 Neigh | 0.47502 | 0.47502 | 0.47502 | 0.0 | 1.91 Comm | 0.54334 | 0.54334 | 0.54334 | 0.0 | 2.19 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.01 Other | | 1.035 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1884108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884108 -212.09668 -212.09668 36.918052 -61.868872 -34.070921 206.69395 -212.09668 0 1884200 -212.10005 -212.10005 -3.0377005 -3.1937641 -4.2846238 -1.6347135 -212.10005 0 1884300 -212.10009 -212.10009 -0.4217416 0.0056572104 -0.8211472 -0.4497348 -212.10009 0 1884400 -212.10009 -212.10009 0.18276176 0.026288185 0.43170266 0.090294431 -212.10009 0 1884500 -212.1001 -212.1001 -0.18480001 -0.19382673 -0.30429519 -0.056278106 -212.1001 0 1884600 -212.1001 -212.1001 0.030784672 0.10353779 0.11816494 -0.12934872 -212.1001 0 1884700 -212.1001 -212.1001 0.01434507 0.063516766 0.0038324524 -0.024314009 -212.1001 0 1884800 -212.1001 -212.1001 0.0046724864 0.0065001332 0.0040769109 0.003440415 -212.1001 0 1884900 -212.1001 -212.1001 -6.5132278e-06 -0.00043113259 0.00019580956 0.00021578334 -212.1001 0 1885000 -212.1001 -212.1001 -2.6524941e-06 -3.7819368e-06 -2.3356955e-06 -1.83985e-06 -212.1001 0 1885012 -212.1001 -212.1001 -4.1310323e-08 5.7762111e-07 -7.2465445e-07 2.3102373e-08 -212.1001 0 Loop time of 28.764 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.096675155 -212.100095731 -212.100095731 Force two-norm initial, final = 0.698641 2.92309e-09 Force max component initial, final = 0.647808 2.2718e-09 Final line search alpha, max atom move = 1 2.2718e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.889 | 25.889 | 25.889 | 0.0 | 90.01 Neigh | 1.2534 | 1.2534 | 1.2534 | 0.0 | 4.36 Comm | 0.52144 | 0.52144 | 0.52144 | 0.0 | 1.81 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.042745 | 0.042745 | 0.042745 | 0.0 | 0.15 Other | | 1.057 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1885012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885012 -212.01408 -212.01408 36.320305 -70.310438 -25.770234 205.04159 -212.01408 0 1885100 -212.01731 -212.01731 -0.14006874 -2.3099315 -2.1144637 4.004189 -212.01731 0 1885200 -212.01736 -212.01736 2.9057811 -0.31704056 5.5113475 3.5230364 -212.01736 0 1885300 -212.01737 -212.01737 -0.049556694 0.23901714 -0.5629115 0.17522429 -212.01737 0 1885400 -212.01737 -212.01737 -0.0086712994 -0.080800948 0.17551143 -0.12072438 -212.01737 0 1885500 -212.01737 -212.01737 0.029150504 -0.010219033 -0.020448485 0.11811903 -212.01737 0 1885600 -212.01737 -212.01737 0.0013528445 0.0051207616 0.0020906263 -0.0031528543 -212.01737 0 1885700 -212.01737 -212.01737 -0.0082340621 0.0069415495 -0.0116089 -0.020034836 -212.01737 0 1885800 -212.01737 -212.01737 -0.00029295119 -0.00030771653 -0.00031115203 -0.000259985 -212.01737 0 1885900 -212.01737 -212.01737 -5.4204026e-07 3.195074e-06 -2.4696108e-07 -4.5742337e-06 -212.01737 0 1885963 -212.01737 -212.01737 -9.6095709e-07 -6.3348547e-07 -2.6993942e-06 4.5000842e-07 -212.01737 0 Loop time of 30.3764 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 = -212.014078885 -212.017368781 -212.017368781 Force two-norm initial, final = 0.698084 1.0355e-08 Force max component initial, final = 0.642805 8.46456e-09 Final line search alpha, max atom move = 1 8.46456e-09 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.985 | 26.985 | 26.985 | 0.0 | 88.83 Neigh | 1.6309 | 1.6309 | 1.6309 | 0.0 | 5.37 Comm | 0.55644 | 0.55644 | 0.55644 | 0.0 | 1.83 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.01 Other | | 1.202 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 178 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 : 1885963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885963 -211.93623 -211.93623 33.361997 -76.752654 -20.846057 197.6847 -211.93623 0 1886000 -211.93898 -211.93898 -4.3566573 -18.487319 6.6654243 -1.2480776 -211.93898 0 1886100 -211.93917 -211.93917 0.95732393 1.4949055 1.6841453 -0.30707905 -211.93917 0 1886200 -211.93918 -211.93918 -0.24254124 -0.55097582 -0.17803145 0.0013835597 -211.93918 0 1886300 -211.93918 -211.93918 -0.32352993 -1.2299339 -0.54404436 0.80338846 -211.93918 0 1886400 -211.93918 -211.93918 -0.10003876 -0.077151979 -0.059754679 -0.16320964 -211.93918 0 1886500 -211.93918 -211.93918 -0.0032903634 -0.0023704302 -0.0031436881 -0.004356972 -211.93918 0 1886600 -211.93918 -211.93918 -0.0009906208 0.00063161024 0.0025255238 -0.0061289964 -211.93918 0 1886700 -211.93918 -211.93918 -2.5387067e-06 9.1476158e-06 1.9296236e-05 -3.6059972e-05 -211.93918 0 1886800 -211.93918 -211.93918 1.0523613e-05 5.8864088e-06 1.5921261e-05 9.7631693e-06 -211.93918 0 1886886 -211.93918 -211.93918 3.1916983e-08 1.1255416e-07 -1.1954347e-07 1.0274026e-07 -211.93918 0 Loop time of 28.9153 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 = -211.936233072 -211.939178285 -211.939178285 Force two-norm initial, final = 0.680823 8.24466e-10 Force max component initial, final = 0.619908 3.74948e-10 Final line search alpha, max atom move = 1 3.74948e-10 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.275 | 26.275 | 26.275 | 0.0 | 90.87 Neigh | 0.76132 | 0.76132 | 0.76132 | 0.0 | 2.63 Comm | 0.54266 | 0.54266 | 0.54266 | 0.0 | 1.88 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 0.01 Other | | 1.334 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886886 -211.86581 -211.86581 30.602362 -73.369403 -15.672182 180.84867 -211.86581 0 1886900 -211.86779 -211.86779 -4.7267006 -1.4800295 -10.191077 -2.5089954 -211.86779 0 1887000 -211.86821 -211.86821 -0.8620974 -0.56818043 -1.5913818 -0.42672992 -211.86821 0 1887100 -211.86822 -211.86822 -0.046198722 -0.071274903 0.17830615 -0.24562741 -211.86822 0 1887200 -211.86822 -211.86822 -0.061935 0.0022980752 -0.043783906 -0.14431917 -211.86822 0 1887300 -211.86822 -211.86822 -0.050796818 -0.043692474 -0.04072583 -0.067972149 -211.86822 0 1887400 -211.86822 -211.86822 -0.061577822 -0.076386996 -0.082756897 -0.025589572 -211.86822 0 1887500 -211.86822 -211.86822 -0.026083465 -0.024404225 -0.064684707 0.010838537 -211.86822 0 1887600 -211.86822 -211.86822 -0.0057872357 -0.0068315354 -0.0062479399 -0.0042822316 -211.86822 0 1887700 -211.86822 -211.86822 -0.00039687967 -0.0013449069 3.2138755e-05 0.00012212912 -211.86822 0 1887795 -211.86822 -211.86822 0.00024996826 0.00099447379 0.00020299974 -0.00044756874 -211.86822 0 Loop time of 28.4124 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 = -211.865812161 -211.868216855 -211.868216855 Force two-norm initial, final = 0.625474 3.84762e-06 Force max component initial, final = 0.567263 3.12083e-06 Final line search alpha, max atom move = 1 3.12083e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.125 | 26.125 | 26.125 | 0.0 | 91.95 Neigh | 0.75045 | 0.75045 | 0.75045 | 0.0 | 2.64 Comm | 0.29117 | 0.29117 | 0.29117 | 0.0 | 1.02 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.01 Other | | 1.243 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1887795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887795 -211.8047 -211.8047 28.38837 -63.058714 -10.946761 159.17058 -211.8047 0 1887800 -211.80591 -211.80591 -25.404868 -5.6130698 -43.462988 -27.138546 -211.80591 0 1887900 -211.80648 -211.80648 0.5177237 -4.712071 2.0286585 4.2365836 -211.80648 0 1888000 -211.80653 -211.80653 1.028414 2.8292155 0.59805359 -0.34202703 -211.80653 0 1888100 -211.80653 -211.80653 0.51303026 1.4086647 0.74585652 -0.61543047 -211.80653 0 1888200 -211.80654 -211.80654 -0.033737417 -0.067705703 -0.022428965 -0.011077583 -211.80654 0 1888300 -211.80654 -211.80654 -0.11956627 -0.10292756 -0.12893739 -0.12683386 -211.80654 0 1888400 -211.80654 -211.80654 0.0010560611 0.0038845032 0.0016998012 -0.0024161213 -211.80654 0 1888500 -211.80654 -211.80654 1.0095706e-05 -0.00031534359 0.00032245483 2.317588e-05 -211.80654 0 1888600 -211.80654 -211.80654 8.9340301e-07 5.94791e-07 3.4103232e-06 -1.3249052e-06 -211.80654 0 1888700 -211.80654 -211.80654 2.1097431e-07 6.3579616e-07 7.2711345e-07 -7.2998669e-07 -211.80654 0 1888800 -211.80654 -211.80654 -2.199016e-07 -1.1153927e-07 -3.6228993e-07 -1.8587559e-07 -211.80654 0 1888900 -211.80654 -211.80654 -1.2540129e-08 -3.64247e-08 5.7920006e-09 -6.9876876e-09 -211.80654 0 1889000 -211.80654 -211.80654 -1.0318948e-08 -1.3506248e-08 -1.0060782e-08 -7.3898129e-09 -211.80654 0 1889081 -211.80654 -211.80654 8.4534161e-09 1.9852558e-09 6.8431686e-09 1.6531824e-08 -211.80654 0 Loop time of 40.8742 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.804700505 -211.806538314 -211.806538314 Force two-norm initial, final = 0.548001 5.7266e-11 Force max component initial, final = 0.499384 5.18606e-11 Final line search alpha, max atom move = 1 5.18606e-11 Iterations, force evaluations = 1286 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.968 | 36.968 | 36.968 | 0.0 | 90.44 Neigh | 1.4749 | 1.4749 | 1.4749 | 0.0 | 3.61 Comm | 0.72848 | 0.72848 | 0.72848 | 0.0 | 1.78 Output | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.05 Modify | 0.023546 | 0.023546 | 0.023546 | 0.0 | 0.06 Other | | 1.658 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 186 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 : 1889081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889081 -211.75451 -211.75451 23.727974 -53.153875 -6.8746439 131.21244 -211.75451 0 1889100 -211.75562 -211.75562 0.10717528 -2.7178989 0.19974173 2.839683 -211.75562 0 1889200 -211.75575 -211.75575 -0.036459467 -0.33666663 0.39170735 -0.16441912 -211.75575 0 1889300 -211.75575 -211.75575 0.20815628 0.44432686 0.26626195 -0.086119987 -211.75575 0 1889400 -211.75575 -211.75575 0.0031411272 -0.01192839 0.0057416461 0.015610126 -211.75575 0 1889500 -211.75575 -211.75575 0.0039256265 0.0092596563 0.0029576306 -0.00044040732 -211.75575 0 1889600 -211.75575 -211.75575 -0.0073921047 -0.0043996743 -0.0094616003 -0.0083150397 -211.75575 0 1889700 -211.75575 -211.75575 0.00010652972 0.00010275185 -6.5994306e-05 0.00028283161 -211.75575 0 1889800 -211.75575 -211.75575 -2.9869536e-08 1.0546185e-05 -1.1632652e-05 9.9685778e-07 -211.75575 0 1889900 -211.75575 -211.75575 3.4342367e-08 3.8718994e-08 4.5853596e-08 1.8454512e-08 -211.75575 0 1889962 -211.75575 -211.75575 -3.1367666e-10 -3.5478256e-10 -2.9182308e-10 -2.9442435e-10 -211.75575 0 Loop time of 27.3824 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 = -211.75451485 -211.755749747 -211.755749747 Force two-norm initial, final = 0.452793 2.86712e-12 Force max component initial, final = 0.411765 1.11376e-12 Final line search alpha, max atom move = 1 1.11376e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.392 | 25.392 | 25.392 | 0.0 | 92.73 Neigh | 0.29602 | 0.29602 | 0.29602 | 0.0 | 1.08 Comm | 0.57351 | 0.57351 | 0.57351 | 0.0 | 2.09 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.01 Other | | 1.118 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1889962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889962 -211.71622 -211.71622 18.124299 -40.723559 -5.3751981 100.47165 -211.71622 0 1890000 -211.71691 -211.71691 -5.5528881 -3.0357513 -11.37713 -2.2457833 -211.71691 0 1890100 -211.71695 -211.71695 0.14592638 0.18542703 -0.055121067 0.30747317 -211.71695 0 1890200 -211.71695 -211.71695 -0.040856185 -0.0032639758 -0.036827308 -0.082477271 -211.71695 0 1890300 -211.71695 -211.71695 -0.040256965 -0.0065655174 -0.0364873 -0.077718078 -211.71695 0 1890400 -211.71695 -211.71695 -0.00017105646 -0.035554115 0.097312021 -0.062271076 -211.71695 0 1890500 -211.71695 -211.71695 -0.00065277826 -0.00027630987 -0.00030659519 -0.0013754297 -211.71695 0 1890600 -211.71695 -211.71695 3.5394519e-05 4.0581284e-06 -1.0046781e-05 0.00011217221 -211.71695 0 1890691 -211.71695 -211.71695 -1.5070335e-08 1.9288614e-08 -2.4554472e-08 -3.9945147e-08 -211.71695 0 Loop time of 22.8302 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.716223039 -211.716951218 -211.716951218 Force two-norm initial, final = 0.346804 2.71752e-08 Force max component initial, final = 0.315357 4.8486e-09 Final line search alpha, max atom move = 0.5 2.4243e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.732 | 20.732 | 20.732 | 0.0 | 90.81 Neigh | 0.88249 | 0.88249 | 0.88249 | 0.0 | 3.87 Comm | 0.35041 | 0.35041 | 0.35041 | 0.0 | 1.53 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.10 Other | | 0.8432 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1890691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890691 -211.6905 -211.6905 11.416576 -30.263342 -3.8466717 68.359741 -211.6905 0 1890700 -211.69075 -211.69075 -8.9569038 -9.1090478 7.9190915 -25.680755 -211.69075 0 1890800 -211.69083 -211.69083 0.54747029 0.46168549 0.43829513 0.74243024 -211.69083 0 1890900 -211.69083 -211.69083 -0.20182884 -0.42264726 -0.11409132 -0.068747942 -211.69083 0 1891000 -211.69083 -211.69083 -0.083060636 -0.0538038 -0.069568692 -0.12580942 -211.69083 0 1891100 -211.69083 -211.69083 0.0083500319 0.013228085 0.021622609 -0.0098005986 -211.69083 0 1891200 -211.69083 -211.69083 -0.018812798 -0.05754369 0.0022436736 -0.0011383783 -211.69083 0 1891300 -211.69083 -211.69083 0.0014165264 0.0011750913 0.0009391315 0.0021353564 -211.69083 0 1891400 -211.69083 -211.69083 -9.6953631e-06 -0.00028116159 0.0028562272 -0.0026041517 -211.69083 0 1891500 -211.69083 -211.69083 -1.4798109e-07 -1.8325094e-06 -1.9745974e-06 3.3631636e-06 -211.69083 0 1891573 -211.69083 -211.69083 -6.6660855e-09 -3.8669942e-08 1.7851686e-07 -1.5984518e-07 -211.69083 0 Loop time of 27.016 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 = -211.690498653 -211.690829785 -211.690829785 Force two-norm initial, final = 0.239025 1.01122e-09 Force max component initial, final = 0.214598 5.60444e-10 Final line search alpha, max atom move = 1 5.60444e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.957 | 24.957 | 24.957 | 0.0 | 92.38 Neigh | 0.40173 | 0.40173 | 0.40173 | 0.0 | 1.49 Comm | 0.49164 | 0.49164 | 0.49164 | 0.0 | 1.82 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.01 Other | | 1.163 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891573 -211.67779 -211.67779 7.9660988 -12.864257 0.06542959 36.697124 -211.67779 0 1891600 -211.67787 -211.67787 -0.075522602 -0.075184542 -0.32456169 0.17317843 -211.67787 0 1891700 -211.67787 -211.67787 -0.50569084 -1.0918538 -0.12288381 -0.30233495 -211.67787 0 1891800 -211.67787 -211.67787 -0.19888938 -0.20937 -0.28489666 -0.1024015 -211.67787 0 1891900 -211.67787 -211.67787 -0.21334773 -0.42300928 -0.14763155 -0.069402356 -211.67787 0 1892000 -211.67788 -211.67788 -0.084999039 -0.066229682 -0.25232029 0.063552852 -211.67788 0 1892100 -211.67788 -211.67788 -0.015146314 0.034559066 -0.017417989 -0.062580018 -211.67788 0 1892200 -211.67788 -211.67788 0.034653743 0.042964983 0.024999106 0.035997141 -211.67788 0 1892300 -211.67788 -211.67788 0.0002278191 -0.0014188306 0.00086262134 0.0012396666 -211.67788 0 1892325 -211.67788 -211.67788 -0.0010014655 -0.0010891649 -0.00078609359 -0.0011291379 -211.67788 0 Loop time of 23.0497 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 = -211.67778513 -211.677875609 -211.677875609 Force two-norm initial, final = 0.12412 7.50406e-06 Force max component initial, final = 0.115212 3.54492e-06 Final line search alpha, max atom move = 1 3.54492e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.579 | 21.579 | 21.579 | 0.0 | 93.62 Neigh | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.54 Comm | 0.37906 | 0.37906 | 0.37906 | 0.0 | 1.64 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.10 Other | | 0.9441 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1892325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892325 -211.67827 -211.67827 -0.19480041 -1.5653458 2.6124407 -1.6314961 -211.67827 0 1892400 -211.67828 -211.67828 0.52337756 1.3462787 -0.12842603 0.35228004 -211.67828 0 1892500 -211.67828 -211.67828 0.015120625 0.055648243 -0.038715492 0.028429124 -211.67828 0 1892600 -211.67828 -211.67828 -0.36248139 -0.31132104 -0.35864605 -0.41747709 -211.67828 0 1892700 -211.67828 -211.67828 0.00040208951 -0.0014614074 0.0060345061 -0.0033668302 -211.67828 0 1892800 -211.67828 -211.67828 0.0011371971 -0.00034303984 0.0021903328 0.0015642982 -211.67828 0 1892900 -211.67828 -211.67828 2.183895e-05 -7.5359752e-05 0.00016956659 -2.8689989e-05 -211.67828 0 1893000 -211.67828 -211.67828 9.7946889e-07 -7.6242298e-07 3.0004234e-06 7.0040622e-07 -211.67828 0 1893100 -211.67828 -211.67828 1.9584737e-08 4.3591878e-08 7.3079457e-08 -5.7917123e-08 -211.67828 0 1893127 -211.67828 -211.67828 4.1313686e-08 1.6425015e-08 6.5120401e-08 4.2395642e-08 -211.67828 0 Loop time of 24.4667 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.678270733 -211.678278835 -211.678278835 Force two-norm initial, final = 0.012569 2.64265e-10 Force max component initial, final = 0.00820239 2.04459e-10 Final line search alpha, max atom move = 1 2.04459e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.969 | 22.969 | 22.969 | 0.0 | 93.88 Neigh | 0.0029411 | 0.0029411 | 0.0029411 | 0.0 | 0.01 Comm | 0.34092 | 0.34092 | 0.34092 | 0.0 | 1.39 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.01 Other | | 1.152 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1893127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893127 -211.6919 -211.6919 -6.3016548 13.089355 3.6322505 -35.62657 -211.6919 0 1893200 -211.692 -211.692 0.20382254 -0.7634218 0.18643613 1.1884533 -211.692 0 1893300 -211.692 -211.692 0.12448446 0.26873405 -0.07021973 0.17493906 -211.692 0 1893400 -211.692 -211.692 -0.3070328 -0.4847691 -0.34203975 -0.094289548 -211.692 0 1893500 -211.692 -211.692 -0.13539842 -0.29998808 0.1767191 -0.28292627 -211.692 0 1893600 -211.692 -211.692 0.0024885188 0.055356483 0.014741188 -0.062632114 -211.692 0 1893700 -211.692 -211.692 0.00025781253 -0.0031702609 0.0019796439 0.0019640546 -211.692 0 1893800 -211.692 -211.692 0.0019679313 -0.0003602442 0.0059503344 0.00031370374 -211.692 0 1893900 -211.692 -211.692 5.5861912e-06 -3.4286744e-07 1.6203488e-06 1.5481092e-05 -211.692 0 1893975 -211.692 -211.692 -9.4882091e-07 -4.3226821e-06 -5.3799394e-06 6.8561588e-06 -211.692 0 Loop time of 25.9821 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 = -211.691901567 -211.692001031 -211.692001031 Force two-norm initial, final = 0.121939 3.1992e-08 Force max component initial, final = 0.111858 2.15271e-08 Final line search alpha, max atom move = 1 2.15271e-08 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.098 | 24.098 | 24.098 | 0.0 | 92.75 Neigh | 0.21069 | 0.21069 | 0.21069 | 0.0 | 0.81 Comm | 0.31851 | 0.31851 | 0.31851 | 0.0 | 1.23 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.018331 | 0.018331 | 0.018331 | 0.0 | 0.07 Other | | 1.336 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1893975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893975 -211.71849 -211.71849 -11.852095 28.708735 3.7982824 -68.063304 -211.71849 0 1894000 -211.71881 -211.71881 -4.2146663 0.0049874565 -12.522559 -0.12642726 -211.71881 0 1894100 -211.71883 -211.71883 0.10598812 0.3372413 -0.021167065 0.0018901332 -211.71883 0 1894200 -211.71884 -211.71884 -0.011633897 -0.01352059 0.042642392 -0.064023493 -211.71884 0 1894300 -211.71884 -211.71884 0.00015614256 -0.00015254968 0.00054850071 7.2476641e-05 -211.71884 0 1894400 -211.71884 -211.71884 1.0198575e-05 -4.5484694e-05 0.00015977554 -8.3695115e-05 -211.71884 0 1894500 -211.71884 -211.71884 1.0490698e-06 -3.9942534e-07 1.144942e-07 3.4321406e-06 -211.71884 0 1894600 -211.71884 -211.71884 -5.7127086e-09 -5.4303357e-09 -5.8210383e-09 -5.8867517e-09 -211.71884 0 1894698 -211.71884 -211.71884 5.7374628e-11 9.2638032e-10 -2.2275385e-09 1.4732821e-09 -211.71884 0 Loop time of 22.1569 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.71849372 -211.718835131 -211.718835131 Force two-norm initial, final = 0.23632 8.98658e-12 Force max component initial, final = 0.213689 6.993e-12 Final line search alpha, max atom move = 1 6.993e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.556 | 20.556 | 20.556 | 0.0 | 92.77 Neigh | 0.26664 | 0.26664 | 0.26664 | 0.0 | 1.20 Comm | 0.37665 | 0.37665 | 0.37665 | 0.0 | 1.70 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.01 Other | | 0.9559 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 : 1894698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894698 -211.75754 -211.75754 -18.583629 40.86995 4.4821848 -101.10302 -211.75754 0 1894700 -211.7576 -211.7576 -11.979596 -16.707168 -14.573597 -4.6580242 -211.7576 0 1894800 -211.75827 -211.75827 -1.2370162 -4.0396518 -0.56144444 0.89004781 -211.75827 0 1894900 -211.75828 -211.75828 0.00048038428 -0.00244885 0.031125315 -0.027235312 -211.75828 0 1895000 -211.75828 -211.75828 0.00050871798 -0.0038879604 0.0038916259 0.0015224885 -211.75828 0 1895100 -211.75828 -211.75828 -2.0317569e-05 2.3785559e-05 -1.501061e-05 -6.9727657e-05 -211.75828 0 1895163 -211.75828 -211.75828 -5.3321947e-09 2.7949973e-09 -5.6198287e-09 -1.3171753e-08 -211.75828 0 Loop time of 14.7096 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 = linesearch alpha is zero Energy initial, next-to-last, final = -211.757537047 -211.758277906 -211.758277906 Force two-norm initial, final = 0.348469 8.7087e-10 Force max component initial, final = 0.317387 1.86554e-10 Final line search alpha, max atom move = 0.5 9.3277e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 89.19 Neigh | 0.67338 | 0.67338 | 0.67338 | 0.0 | 4.58 Comm | 0.22192 | 0.22192 | 0.22192 | 0.0 | 1.51 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.6933 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1895163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895163 -211.80835 -211.80835 -22.926208 52.229315 6.8801693 -127.88811 -211.80835 0 1895200 -211.80946 -211.80946 -9.6542149 -20.568998 -12.821425 4.4277784 -211.80946 0 1895300 -211.80958 -211.80958 0.43412043 0.79842844 -0.49599876 0.99993162 -211.80958 0 1895400 -211.80958 -211.80958 -0.10349455 -0.21454365 -0.095336917 -0.00060308179 -211.80958 0 1895500 -211.80958 -211.80958 0.024782641 0.17660953 -0.1531937 0.050932092 -211.80958 0 1895600 -211.80958 -211.80958 0.014325727 0.023651202 0.003616815 0.015709165 -211.80958 0 1895700 -211.80958 -211.80958 -0.0011491592 -0.00068496379 -0.0014422515 -0.0013202624 -211.80958 0 1895800 -211.80958 -211.80958 0.00014170589 -4.9320235e-05 0.00020222102 0.00027221688 -211.80958 0 1895900 -211.80958 -211.80958 -4.2850207e-05 -2.9211501e-05 -2.2602238e-05 -7.6736882e-05 -211.80958 0 1896000 -211.80958 -211.80958 1.5801813e-09 1.2475028e-08 -3.4110112e-09 -4.3234734e-09 -211.80958 0 1896075 -211.80958 -211.80958 -2.8537914e-10 -1.7106665e-09 -4.254638e-10 1.2799929e-09 -211.80958 0 Loop time of 28.4396 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 = -211.808346484 -211.809583078 -211.809583078 Force two-norm initial, final = 0.441813 7.44636e-12 Force max component initial, final = 0.401409 5.36739e-12 Final line search alpha, max atom move = 1 5.36739e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.817 | 25.817 | 25.817 | 0.0 | 90.78 Neigh | 0.82363 | 0.82363 | 0.82363 | 0.0 | 2.90 Comm | 0.59865 | 0.59865 | 0.59865 | 0.0 | 2.10 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.01 Other | | 1.198 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1896075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896075 -211.86991 -211.86991 -26.717506 59.219895 11.603346 -150.97576 -211.86991 0 1896100 -211.87151 -211.87151 -20.805592 -19.89651 -14.317569 -28.202698 -211.87151 0 1896200 -211.87167 -211.87167 0.95590919 4.2963772 -0.11355153 -1.3150981 -211.87167 0 1896300 -211.87169 -211.87169 0.16607782 0.65643507 -1.0014447 0.84324304 -211.87169 0 1896400 -211.87169 -211.87169 0.20921843 0.47112843 -0.14414393 0.30067081 -211.87169 0 1896500 -211.87169 -211.87169 -0.054339194 -0.02105288 -0.069073753 -0.07289095 -211.87169 0 1896600 -211.87169 -211.87169 -0.00094618325 -0.00029955258 0.0087301343 -0.011269131 -211.87169 0 1896700 -211.87169 -211.87169 -0.0049414893 -0.0012814075 -0.023908779 0.010365719 -211.87169 0 1896800 -211.87169 -211.87169 -0.0019409347 0.0017717822 0.002680375 -0.010274961 -211.87169 0 1896900 -211.87169 -211.87169 -2.718084e-05 -1.9515899e-06 -4.8129582e-05 -3.1461349e-05 -211.87169 0 1897000 -211.87169 -211.87169 5.5950974e-06 8.6030795e-06 8.7806289e-06 -5.9841621e-07 -211.87169 0 1897100 -211.87169 -211.87169 3.3841569e-07 1.3078644e-06 -2.2529706e-06 1.9603533e-06 -211.87169 0 1897163 -211.87169 -211.87169 1.7866346e-09 -6.0129412e-09 2.0543123e-08 -9.1702779e-09 -211.87169 0 Loop time of 33.749 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -211.869906494 -211.871689338 -211.871689338 Force two-norm initial, final = 0.51962 9.6069e-10 Force max component initial, final = 0.47378 2.21658e-10 Final line search alpha, max atom move = 0.5 1.10829e-10 Iterations, force evaluations = 1088 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.895 | 30.895 | 30.895 | 0.0 | 91.54 Neigh | 0.87431 | 0.87431 | 0.87431 | 0.0 | 2.59 Comm | 0.57434 | 0.57434 | 0.57434 | 0.0 | 1.70 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 0.01 Other | | 1.402 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 : 1897163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897163 -211.94065 -211.94065 -29.258128 66.063714 15.297106 -169.1352 -211.94065 0 1897200 -211.94279 -211.94279 -10.464981 -20.779327 -0.49022879 -10.125387 -211.94279 0 1897300 -211.94297 -211.94297 0.52363156 0.69542201 0.21127964 0.66419303 -211.94297 0 1897400 -211.94298 -211.94298 -0.028552765 0.2820704 -0.55814482 0.19041613 -211.94298 0 1897500 -211.94298 -211.94298 -0.027391711 -0.090729159 0.065857361 -0.057303336 -211.94298 0 1897600 -211.94298 -211.94298 0.0024508613 0.009176092 -0.005748808 0.0039253 -211.94298 0 1897700 -211.94298 -211.94298 0.00027105463 -0.0011892107 0.0050547811 -0.0030524065 -211.94298 0 1897790 -211.94298 -211.94298 -0.0036996492 0.001803063 -0.0067892791 -0.0061127316 -211.94298 0 Loop time of 19.8745 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.940650241 -211.942984405 -211.942984405 Force two-norm initial, final = 0.582542 2.95445e-05 Force max component initial, final = 0.530643 2.12965e-05 Final line search alpha, max atom move = 1 2.12965e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 91.01 Neigh | 0.63149 | 0.63149 | 0.63149 | 0.0 | 3.18 Comm | 0.32744 | 0.32744 | 0.32744 | 0.0 | 1.65 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.01 Other | | 0.8272 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1897790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897790 -212.01855 -212.01855 -30.796833 69.254242 20.845272 -182.49001 -212.01855 0 1897800 -212.02047 -212.02047 34.564742 70.230032 -29.173423 62.637618 -212.02047 0 1897900 -212.02132 -212.02132 0.64292767 1.9940741 1.396769 -1.4620601 -212.02132 0 1898000 -212.02134 -212.02134 -0.66234722 -0.84212314 -0.38153268 -0.76338582 -212.02134 0 1898100 -212.02135 -212.02135 0.10643206 0.086239913 0.11504004 0.11801622 -212.02135 0 1898200 -212.02135 -212.02135 0.087728785 0.1316886 0.073431596 0.058066161 -212.02135 0 1898300 -212.02135 -212.02135 -0.029005658 0.024027945 -0.039874782 -0.071170136 -212.02135 0 1898400 -212.02135 -212.02135 0.032960479 0.077602507 0.032580547 -0.011301618 -212.02135 0 1898500 -212.02135 -212.02135 0.016059141 0.01447211 0.017931734 0.01577358 -212.02135 0 1898600 -212.02135 -212.02135 0.027419901 0.016319324 0.036851324 0.029089053 -212.02135 0 1898700 -212.02135 -212.02135 0.0095743626 0.011302387 -0.0030338387 0.02045454 -212.02135 0 1898800 -212.02135 -212.02135 -0.0014563067 0.007208241 -0.020298745 0.0087215833 -212.02135 0 1898881 -212.02135 -212.02135 -9.7148097e-05 -3.7919751e-05 -0.00020063874 -5.2885799e-05 -212.02135 0 Loop time of 33.9656 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 = -212.018547711 -212.021353026 -212.021353026 Force two-norm initial, final = 0.627628 5.29446e-06 Force max component initial, final = 0.572396 1.26422e-06 Final line search alpha, max atom move = 1 1.26422e-06 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.508 | 31.508 | 31.508 | 0.0 | 92.76 Neigh | 0.6686 | 0.6686 | 0.6686 | 0.0 | 1.97 Comm | 0.36754 | 0.36754 | 0.36754 | 0.0 | 1.08 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.022767 | 0.022767 | 0.022767 | 0.0 | 0.07 Other | | 1.398 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1898881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898881 -212.101 -212.101 -33.09014 66.0937 25.488787 -190.85291 -212.101 0 1898900 -212.10359 -212.10359 -10.989961 -17.817102 -12.212688 -2.940094 -212.10359 0 1899000 -212.10409 -212.10409 -1.3475669 -1.1155557 -3.3351091 0.40796401 -212.10409 0 1899100 -212.10412 -212.10412 -0.23639276 0.072678641 0.068120655 -0.84997758 -212.10412 0 1899200 -212.10412 -212.10412 -0.36963194 0.12006561 -0.94632081 -0.2826406 -212.10412 0 1899300 -212.10412 -212.10412 -0.20397751 -0.26905667 -0.16528043 -0.17759544 -212.10412 0 1899400 -212.10412 -212.10412 0.00050763353 0.001446823 0.00055363384 -0.00047755623 -212.10412 0 1899500 -212.10412 -212.10412 -7.6362576e-08 -2.9646633e-06 2.5913048e-06 1.4427075e-07 -212.10412 0 1899600 -212.10412 -212.10412 3.8682086e-07 7.2282018e-07 9.3800806e-08 3.4384158e-07 -212.10412 0 1899675 -212.10412 -212.10412 1.6042426e-09 -5.4398107e-09 -7.0420848e-09 1.7294623e-08 -212.10412 0 Loop time of 25.4329 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.101001275 -212.10412129 -212.10412129 Force two-norm initial, final = 0.651018 1.12961e-10 Force max component initial, final = 0.598465 5.42441e-11 Final line search alpha, max atom move = 1 5.42441e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.906 | 22.906 | 22.906 | 0.0 | 90.06 Neigh | 1.1051 | 1.1051 | 1.1051 | 0.0 | 4.35 Comm | 0.48749 | 0.48749 | 0.48749 | 0.0 | 1.92 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.08 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.01 Other | | 0.9123 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1899675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899675 -212.18467 -212.18467 -34.306291 58.945043 32.831988 -194.6959 -212.18467 0 1899700 -212.1873 -212.1873 20.016128 -2.1656245 37.104417 25.109593 -212.1873 0 1899800 -212.18779 -212.18779 6.0309103 12.060863 2.225747 3.8061209 -212.18779 0 1899900 -212.1879 -212.1879 -1.2114255 -0.80509092 -1.3523824 -1.4768033 -212.1879 0 1900000 -212.18791 -212.18791 0.32219878 0.88234466 -0.30509071 0.38934239 -212.18791 0 1900100 -212.18791 -212.18791 0.1120645 -0.12440015 0.40274624 0.057847428 -212.18791 0 1900200 -212.18791 -212.18791 0.00064030874 0.016924638 -0.0057977014 -0.0092060099 -212.18791 0 1900300 -212.18791 -212.18791 -0.010265742 0.032546717 -0.046687715 -0.016656229 -212.18791 0 1900400 -212.18791 -212.18791 0.037166069 0.055892689 0.01548048 0.040125037 -212.18791 0 1900481 -212.18791 -212.18791 0.00019545418 -0.00026067904 -0.00011675262 0.0009637942 -212.18791 0 Loop time of 26.2062 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 = -212.184665512 -212.187910007 -212.187910007 Force two-norm initial, final = 0.658689 3.17935e-06 Force max component initial, final = 0.610355 3.0222e-06 Final line search alpha, max atom move = 1 3.0222e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.552 | 23.552 | 23.552 | 0.0 | 89.87 Neigh | 1.2491 | 1.2491 | 1.2491 | 0.0 | 4.77 Comm | 0.37144 | 0.37144 | 0.37144 | 0.0 | 1.42 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 0.01 Other | | 1.032 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 184 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 : 1900481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900481 -212.26578 -212.26578 -31.227093 47.48462 42.411824 -183.57772 -212.26578 0 1900500 -212.26825 -212.26825 4.1866444 12.55394 -1.5157386 1.5217318 -212.26825 0 1900600 -212.26879 -212.26879 0.32102139 1.0092589 -0.35883461 0.31263992 -212.26879 0 1900700 -212.2688 -212.2688 -0.12931878 -0.18134153 0.082897792 -0.28951259 -212.2688 0 1900800 -212.2688 -212.2688 -0.0054098946 0.015702426 -0.09179115 0.05985904 -212.2688 0 1900900 -212.2688 -212.2688 0.013783953 -0.0021026785 0.044502744 -0.0010482052 -212.2688 0 1901000 -212.2688 -212.2688 -0.0048371635 -0.030282355 -0.01189229 0.027663155 -212.2688 0 1901089 -212.2688 -212.2688 0.0019955047 -0.00010764927 0.0097221057 -0.0036279422 -212.2688 0 Loop time of 19.3501 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 = -212.265779842 -212.268797865 -212.268797865 Force two-norm initial, final = 0.621416 5.00301e-05 Force max component initial, final = 0.575348 3.04609e-05 Final line search alpha, max atom move = 1 3.04609e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.449 | 17.449 | 17.449 | 0.0 | 90.17 Neigh | 0.87523 | 0.87523 | 0.87523 | 0.0 | 4.52 Comm | 0.28997 | 0.28997 | 0.28997 | 0.0 | 1.50 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.7344 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1901089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901089 -212.34012 -212.34012 -31.616959 28.036235 47.04666 -169.93377 -212.34012 0 1901100 -212.342 -212.342 0.63198308 -16.93187 -1.0021493 19.829969 -212.342 0 1901200 -212.34265 -212.34265 -0.68330207 -3.2748845 2.6675229 -1.4425446 -212.34265 0 1901300 -212.34268 -212.34268 0.44639668 0.85730901 -0.026460927 0.50834197 -212.34268 0 1901400 -212.34268 -212.34268 0.04351821 0.70434519 -0.13453274 -0.43925782 -212.34268 0 1901500 -212.34268 -212.34268 -0.099805969 -0.033401779 -0.20121368 -0.064802451 -212.34268 0 1901600 -212.34268 -212.34268 0.010341506 -0.046931563 0.070102958 0.007853124 -212.34268 0 1901700 -212.34268 -212.34268 -0.022322203 -0.013107481 -0.028979548 -0.024879579 -212.34268 0 1901800 -212.34268 -212.34268 -0.031794818 -0.03615691 -0.031152598 -0.028074947 -212.34268 0 1901900 -212.34268 -212.34268 -0.0099064055 -0.017966454 -0.018437884 0.0066851222 -212.34268 0 1902000 -212.34268 -212.34268 -0.0048566487 -0.0034434774 -0.0015219025 -0.0096045663 -212.34268 0 1902100 -212.34268 -212.34268 0.0023467638 0.001456123 0.0003586537 0.0052255146 -212.34268 0 1902163 -212.34268 -212.34268 -3.9687176e-07 -2.7973676e-05 -2.9147808e-05 5.5930868e-05 -212.34268 0 Loop time of 33.7565 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 = -212.340115017 -212.342680781 -212.342680781 Force two-norm initial, final = 0.570764 3.32124e-07 Force max component initial, final = 0.532461 1.75297e-07 Final line search alpha, max atom move = 1 1.75297e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.582 | 30.582 | 30.582 | 0.0 | 90.60 Neigh | 1.2553 | 1.2553 | 1.2553 | 0.0 | 3.72 Comm | 0.50001 | 0.50001 | 0.50001 | 0.0 | 1.48 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.018702 | 0.018702 | 0.018702 | 0.0 | 0.06 Other | | 1.4 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 126 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902163 -212.40352 -212.40352 -27.26072 7.4345637 54.500389 -143.71711 -212.40352 0 1902200 -212.40518 -212.40518 -4.3605535 4.6435527 -2.3030987 -15.422115 -212.40518 0 1902300 -212.40541 -212.40541 -0.75842538 -0.55622485 -1.0625195 -0.65653181 -212.40541 0 1902400 -212.40542 -212.40542 -0.073919547 -0.0034165928 -0.12478814 -0.09355391 -212.40542 0 1902500 -212.40542 -212.40542 0.043384241 0.037362256 0.08901685 0.0037736165 -212.40542 0 1902600 -212.40542 -212.40542 -0.0095985971 -0.0099322514 -0.0076361856 -0.011227354 -212.40542 0 1902700 -212.40542 -212.40542 5.4636968e-06 -2.3582881e-06 1.9667492e-05 -9.1811365e-07 -212.40542 0 1902800 -212.40542 -212.40542 2.5049865e-09 1.11717e-08 -3.2453388e-09 -4.1140213e-10 -212.40542 0 1902821 -212.40542 -212.40542 -7.6994994e-09 -1.4053579e-08 -1.1144599e-08 2.0996797e-09 -212.40542 0 Loop time of 21.1024 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40351854 -212.405424378 -212.405424378 Force two-norm initial, final = 0.491597 8.45655e-11 Force max component initial, final = 0.450217 4.40138e-11 Final line search alpha, max atom move = 1 4.40138e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 89.56 Neigh | 0.88336 | 0.88336 | 0.88336 | 0.0 | 4.19 Comm | 0.36898 | 0.36898 | 0.36898 | 0.0 | 1.75 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.20 Other | | 0.9083 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 127 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 : 1902821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902821 -212.45251 -212.45251 -16.173973 -11.463336 64.431887 -101.49047 -212.45251 0 1902900 -212.45357 -212.45357 -0.32473284 -0.60605784 1.3192701 -1.6874108 -212.45357 0 1903000 -212.45359 -212.45359 0.11270464 -0.54865843 1.0825358 -0.19576346 -212.45359 0 1903100 -212.45359 -212.45359 0.28227934 -0.29641865 0.55083498 0.5924217 -212.45359 0 1903200 -212.4536 -212.4536 0.10187407 0.15709731 0.12731941 0.021205506 -212.4536 0 1903300 -212.4536 -212.4536 -0.18858002 -0.041307541 -0.30988666 -0.21454587 -212.4536 0 1903400 -212.4536 -212.4536 -0.12095837 -0.058908246 -0.19017631 -0.11379056 -212.4536 0 1903500 -212.4536 -212.4536 -0.0048541895 -0.0062207475 -0.0038010667 -0.0045407543 -212.4536 0 1903600 -212.4536 -212.4536 0.00097379896 -0.0033015859 0.0041525362 0.0020704466 -212.4536 0 1903609 -212.4536 -212.4536 -0.00070888238 0.00010986971 -0.0017352763 -0.00050124058 -212.4536 0 Loop time of 24.5757 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.452513853 -212.453596964 -212.453596964 Force two-norm initial, final = 0.385357 6.56612e-06 Force max component initial, final = 0.317874 5.43302e-06 Final line search alpha, max atom move = 1 5.43302e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.271 | 22.271 | 22.271 | 0.0 | 90.62 Neigh | 0.61163 | 0.61163 | 0.61163 | 0.0 | 2.49 Comm | 0.50434 | 0.50434 | 0.50434 | 0.0 | 2.05 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.01 Other | | 1.187 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1903609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903609 -212.48477 -212.48477 -7.0196265 -34.487757 74.019837 -60.59096 -212.48477 0 1903700 -212.48525 -212.48525 1.1808536 -0.7209297 -1.4053529 5.6688432 -212.48525 0 1903800 -212.48526 -212.48526 0.19949405 0.36171612 0.17627062 0.060495404 -212.48526 0 1903900 -212.48526 -212.48526 0.039685236 0.11448628 0.075327322 -0.070757899 -212.48526 0 1904000 -212.48526 -212.48526 0.004440872 -0.016951402 0.0035064051 0.026767612 -212.48526 0 1904100 -212.48526 -212.48526 -5.4117163e-07 -1.5128774e-05 1.5463022e-07 1.3350629e-05 -212.48526 0 1904200 -212.48526 -212.48526 8.430677e-06 1.3011323e-05 1.6391095e-05 -4.1103864e-06 -212.48526 0 1904300 -212.48526 -212.48526 -3.1133131e-09 4.507248e-09 -7.4178105e-09 -6.4293768e-09 -212.48526 0 1904372 -212.48526 -212.48526 -4.0367781e-10 -1.8619178e-10 -7.2477847e-10 -3.0006317e-10 -212.48526 0 Loop time of 23.4928 on 1 procs for 763 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 = -212.484770498 -212.485256518 -212.485256518 Force two-norm initial, final = 0.322116 3.7888e-12 Force max component initial, final = 0.231805 2.26896e-12 Final line search alpha, max atom move = 1 2.26896e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.011 | 22.011 | 22.011 | 0.0 | 93.69 Neigh | 0.25054 | 0.25054 | 0.25054 | 0.0 | 1.07 Comm | 0.29438 | 0.29438 | 0.29438 | 0.0 | 1.25 Output | 0.016633 | 0.016633 | 0.016633 | 0.0 | 0.07 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.09 Other | | 0.8977 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904372 -212.49997 -212.49997 -3.5235036 -57.903933 77.298004 -29.964582 -212.49997 0 1904400 -212.50013 -212.50013 4.5339446 4.7612074 9.9486487 -1.1080224 -212.50013 0 1904500 -212.50014 -212.50014 -0.34270177 -0.81140804 -1.0197172 0.80301994 -212.50014 0 1904600 -212.50014 -212.50014 -0.25395625 -0.53507997 -0.69727474 0.47048595 -212.50014 0 1904700 -212.50014 -212.50014 0.25461463 0.12681005 0.21312562 0.42390821 -212.50014 0 1904800 -212.50014 -212.50014 0.011616394 0.014461141 -0.015564641 0.035952682 -212.50014 0 1904900 -212.50014 -212.50014 0.0095414829 0.003225737 -0.0015753923 0.026974104 -212.50014 0 1905000 -212.50014 -212.50014 0.003750502 0.003200368 0.0075515786 0.00049955942 -212.50014 0 1905060 -212.50014 -212.50014 -0.013264324 -0.023097182 -0.0039991713 -0.012696619 -212.50014 0 Loop time of 21.0667 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 = -212.499971552 -212.500140746 -212.500140746 Force two-norm initial, final = 0.317546 8.61436e-05 Force max component initial, final = 0.242059 7.23466e-05 Final line search alpha, max atom move = 1 7.23466e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.565 | 19.565 | 19.565 | 0.0 | 92.87 Neigh | 0.19587 | 0.19587 | 0.19587 | 0.0 | 0.93 Comm | 0.43531 | 0.43531 | 0.43531 | 0.0 | 2.07 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.01 Other | | 0.8684 | | | 4.12 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: 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 = 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 : 1905060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905060 -212.49971 -212.49971 4.4574611 -76.060134 84.03746 5.3950569 -212.49971 0 1905100 -212.49981 -212.49981 -0.20807976 -0.42590355 -0.22289695 0.024561232 -212.49981 0 1905200 -212.49981 -212.49981 -0.14560931 -0.328896 0.0091797391 -0.11711168 -212.49981 0 1905300 -212.49981 -212.49981 -0.040746567 -0.081170267 0.13028041 -0.17134984 -212.49981 0 1905400 -212.49981 -212.49981 0.059619914 0.076931285 0.13319975 -0.031271288 -212.49981 0 1905445 -212.49981 -212.49981 -0.0052860634 -0.0084748297 -0.0097450052 0.0023616445 -212.49981 0 Loop time of 11.738 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.499714241 -212.499811491 -212.499811491 Force two-norm initial, final = 0.35539 5.28842e-05 Force max component initial, final = 0.263158 3.05054e-05 Final line search alpha, max atom move = 1 3.05054e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.074 | 11.074 | 11.074 | 0.0 | 94.34 Neigh | 0.068407 | 0.068407 | 0.068407 | 0.0 | 0.58 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.92 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.4866 | | | 4.15 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: 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905445 -212.48712 -212.48712 1.0978516 -95.355518 75.04544 23.603632 -212.48712 0 1905500 -212.48729 -212.48729 0.53995241 0.53976579 0.75810789 0.32198355 -212.48729 0 1905600 -212.48729 -212.48729 -0.18114157 -0.27138586 -0.034937574 -0.23710129 -212.48729 0 1905700 -212.48729 -212.48729 -0.037722464 0.049537657 -0.11410707 -0.048597982 -212.48729 0 1905800 -212.48729 -212.48729 0.020652777 0.015488131 0.023726463 0.022743737 -212.48729 0 1905900 -212.48729 -212.48729 -2.5488442e-06 0.00011452535 -0.00011084505 -1.1326832e-05 -212.48729 0 1906000 -212.48729 -212.48729 -1.8100121e-06 -6.1953925e-07 -3.0399745e-06 -1.7705225e-06 -212.48729 0 1906100 -212.48729 -212.48729 2.3629165e-08 9.5790549e-09 4.141514e-08 1.9893301e-08 -212.48729 0 1906134 -212.48729 -212.48729 -8.1258534e-08 -4.1765278e-08 -8.9363258e-08 -1.1264707e-07 -212.48729 0 Loop time of 21.2325 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.487124281 -212.48729454 -212.48729454 Force two-norm initial, final = 0.387615 4.70527e-10 Force max component initial, final = 0.298608 3.52732e-10 Final line search alpha, max atom move = 1 3.52732e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.572 | 19.572 | 19.572 | 0.0 | 92.18 Neigh | 0.35245 | 0.35245 | 0.35245 | 0.0 | 1.66 Comm | 0.35054 | 0.35054 | 0.35054 | 0.0 | 1.65 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.10 Other | | 0.9351 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1906134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906134 -212.50096 -212.50096 -3.5225692 2.1804546 16.333779 -29.081941 -212.50096 0 1906200 -212.50104 -212.50104 -0.24886462 -0.70197922 0.10396875 -0.14858338 -212.50104 0 1906300 -212.50105 -212.50105 0.26763758 0.086356679 0.052359891 0.66419616 -212.50105 0 1906400 -212.50105 -212.50105 0.027228445 0.11130993 -0.058584643 0.028960052 -212.50105 0 1906500 -212.50105 -212.50105 -0.0011835316 0.010971496 -0.018147601 0.0036255099 -212.50105 0 1906600 -212.50105 -212.50105 -0.00034249572 -0.0010113447 0.00042755777 -0.00044370021 -212.50105 0 1906700 -212.50105 -212.50105 -0.00019201074 -0.00079169643 0.0007321195 -0.0005164553 -212.50105 0 1906800 -212.50105 -212.50105 -0.00060144589 -0.00044700652 -0.00043931254 -0.00091801861 -212.50105 0 1906890 -212.50105 -212.50105 8.5349498e-06 1.7273604e-05 6.2158176e-07 7.7096639e-06 -212.50105 0 Loop time of 22.8825 on 1 procs for 756 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 = -212.500960126 -212.501047137 -212.501047137 Force two-norm initial, final = 0.106738 1.35035e-07 Force max component initial, final = 0.0910712 5.40919e-08 Final line search alpha, max atom move = 0.5 2.7046e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.122 | 21.122 | 21.122 | 0.0 | 92.31 Neigh | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.61 Comm | 0.38216 | 0.38216 | 0.38216 | 0.0 | 1.67 Output | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.09 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.01 Other | | 1.217 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1906890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906890 -212.48183 -212.48183 5.8471136 -98.806128 75.221068 41.1264 -212.48183 0 1906900 -212.48205 -212.48205 2.862845 25.205033 0.29534015 -16.911838 -212.48205 0 1907000 -212.4821 -212.4821 -0.22199261 0.55222472 -0.00075037002 -1.2174522 -212.4821 0 1907100 -212.4821 -212.4821 -0.13343268 -0.12826296 -0.0026161021 -0.26941899 -212.4821 0 1907200 -212.4821 -212.4821 0.11957814 0.11852266 0.0062038014 0.23400794 -212.4821 0 1907300 -212.4821 -212.4821 -0.02251062 0.011484857 -0.041471313 -0.037545403 -212.4821 0 1907400 -212.4821 -212.4821 0.005168206 0.0038783471 0.0058252876 0.0058009833 -212.4821 0 1907500 -212.4821 -212.4821 4.7819187e-05 -0.0019320709 -0.00063297207 0.0027085005 -212.4821 0 1907600 -212.4821 -212.4821 9.1620763e-07 0.00082868933 -0.00086463109 3.869038e-05 -212.4821 0 1907657 -212.4821 -212.4821 1.7441142e-08 9.7861156e-07 -8.5228054e-07 -7.4007589e-08 -212.4821 0 Loop time of 23.5784 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.481831908 -212.482101482 -212.482101482 Force two-norm initial, final = 0.410709 9.22718e-09 Force max component initial, final = 0.309409 3.06591e-09 Final line search alpha, max atom move = 0.5 1.53295e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.722 | 21.722 | 21.722 | 0.0 | 92.13 Neigh | 0.34093 | 0.34093 | 0.34093 | 0.0 | 1.45 Comm | 0.35312 | 0.35312 | 0.35312 | 0.0 | 1.50 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.01 Other | | 1.16 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1907657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907657 -212.45821 -212.45821 3.1134441 -98.277418 64.1455 43.47225 -212.45821 0 1907700 -212.45851 -212.45851 -1.1013868 2.0151138 -2.1174199 -3.2018543 -212.45851 0 1907800 -212.45853 -212.45853 -0.2302494 -0.81894734 0.31926103 -0.19106188 -212.45853 0 1907900 -212.45853 -212.45853 -0.39975524 -1.0366721 0.013190559 -0.17578419 -212.45853 0 1908000 -212.45853 -212.45853 -0.12829177 0.023497112 -0.10027401 -0.30809842 -212.45853 0 1908100 -212.45853 -212.45853 -0.056327139 -0.045574421 -0.21812079 0.094713795 -212.45853 0 1908200 -212.45853 -212.45853 0.0085606639 0.0057460724 0.0087336851 0.011202234 -212.45853 0 1908300 -212.45853 -212.45853 -0.0064582309 -0.0067468423 -0.012403686 -0.00022416403 -212.45853 0 1908400 -212.45853 -212.45853 -9.6438835e-05 -8.4539795e-06 -3.5777359e-05 -0.00024508517 -212.45853 0 1908500 -212.45853 -212.45853 -1.2044776e-07 -1.0187125e-06 6.8511308e-07 -2.7743845e-08 -212.45853 0 1908587 -212.45853 -212.45853 -2.0614048e-11 5.2840767e-10 5.5258496e-10 -1.1428348e-09 -212.45853 0 Loop time of 28.8096 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.458206443 -212.458531405 -212.458531405 Force two-norm initial, final = 0.39361 9.84827e-12 Force max component initial, final = 0.307764 3.57847e-12 Final line search alpha, max atom move = 1 3.57847e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.726 | 26.726 | 26.726 | 0.0 | 92.77 Neigh | 0.41354 | 0.41354 | 0.41354 | 0.0 | 1.44 Comm | 0.31104 | 0.31104 | 0.31104 | 0.0 | 1.08 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 1.357 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1908587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908587 -212.4338 -212.4338 9.2528822 -81.060517 57.026194 51.79297 -212.4338 0 1908600 -212.43408 -212.43408 5.7277319 -3.7780593 10.4431 10.518155 -212.43408 0 1908700 -212.43414 -212.43414 0.33779311 0.6058499 0.12032178 0.28720765 -212.43414 0 1908800 -212.43414 -212.43414 -0.23394633 -0.12720982 -0.40031277 -0.1743164 -212.43414 0 1908900 -212.43414 -212.43414 0.22979534 0.38192115 0.15770296 0.14976191 -212.43414 0 1909000 -212.43414 -212.43414 0.00060448232 0.00946311 -0.007049401 -0.00060026206 -212.43414 0 1909100 -212.43414 -212.43414 -0.014022286 0.053093507 -0.067240523 -0.027919841 -212.43414 0 1909200 -212.43414 -212.43414 0.0047596028 -0.0049074571 0.010618592 0.0085676739 -212.43414 0 1909300 -212.43414 -212.43414 8.3951208e-05 -0.003333798 0.0033982918 0.00018735979 -212.43414 0 1909400 -212.43414 -212.43414 -2.5457448e-07 5.9504506e-05 4.4000349e-07 -6.0708233e-05 -212.43414 0 1909500 -212.43414 -212.43414 -6.0593082e-08 -3.7095944e-07 2.001102e-07 -1.0930007e-08 -212.43414 0 1909527 -212.43414 -212.43414 1.6927715e-09 1.196251e-09 2.8324364e-09 1.0496273e-09 -212.43414 0 Loop time of 28.8813 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.433802989 -212.434137676 -212.434137676 Force two-norm initial, final = 0.35232 2.01444e-10 Force max component initial, final = 0.253855 4.40449e-11 Final line search alpha, max atom move = 0.5 2.20224e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.728 | 26.728 | 26.728 | 0.0 | 92.55 Neigh | 0.35266 | 0.35266 | 0.35266 | 0.0 | 1.22 Comm | 0.48017 | 0.48017 | 0.48017 | 0.0 | 1.66 Output | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.07 Modify | 0.0020583 | 0.0020583 | 0.0020583 | 0.0 | 0.01 Other | | 1.297 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1909527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909527 -212.41165 -212.41165 8.3683147 -69.579973 44.825491 49.859427 -212.41165 0 1909600 -212.41191 -212.41191 -0.18794084 0.02995525 -1.1345186 0.54074082 -212.41191 0 1909700 -212.41192 -212.41192 0.059717134 0.33878286 0.69970065 -0.8593321 -212.41192 0 1909800 -212.41192 -212.41192 0.10501513 0.66893043 -0.66652384 0.31263881 -212.41192 0 1909900 -212.41192 -212.41192 0.11519759 0.12374438 0.12507098 0.096777415 -212.41192 0 1910000 -212.41192 -212.41192 0.030136442 0.046685434 0.027466283 0.016257608 -212.41192 0 1910100 -212.41192 -212.41192 -7.9074817e-05 -0.00043503575 -0.00040816038 0.00060597168 -212.41192 0 1910200 -212.41192 -212.41192 -6.5715365e-07 5.3380073e-06 3.7238214e-07 -7.6818503e-06 -212.41192 0 1910227 -212.41192 -212.41192 1.8105935e-05 1.2899445e-05 2.9692136e-05 1.1726225e-05 -212.41192 0 Loop time of 21.7037 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.411653995 -212.41192428 -212.41192428 Force two-norm initial, final = 0.304641 1.08139e-07 Force max component initial, final = 0.217914 9.2979e-08 Final line search alpha, max atom move = 1 9.2979e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 93.64 Neigh | 0.20714 | 0.20714 | 0.20714 | 0.0 | 0.95 Comm | 0.22567 | 0.22567 | 0.22567 | 0.0 | 1.04 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.10 Other | | 0.9265 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1910227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910227 -212.39419 -212.39419 4.4788159 -52.759458 31.597809 34.598096 -212.39419 0 1910300 -212.39434 -212.39434 0.013584188 -0.37443668 0.73081231 -0.31562306 -212.39434 0 1910400 -212.39435 -212.39435 -0.0089616217 -0.0073096992 -0.054411834 0.034836668 -212.39435 0 1910500 -212.39435 -212.39435 0.0062059315 0.00076263178 0.011465086 0.006390077 -212.39435 0 1910600 -212.39435 -212.39435 0.0026182536 0.0027143669 0.0012134169 0.0039269769 -212.39435 0 1910700 -212.39435 -212.39435 0.00087836502 0.0016167675 0.0051984378 -0.0041801102 -212.39435 0 1910800 -212.39435 -212.39435 0.0020715958 0.0024447266 0.0021021539 0.0016679069 -212.39435 0 1910887 -212.39435 -212.39435 -0.00046153056 -0.00051705614 0.0013181606 -0.0021856962 -212.39435 0 Loop time of 20.2973 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.394190042 -212.394345758 -212.394345758 Force two-norm initial, final = 0.222702 8.99735e-06 Force max component initial, final = 0.165243 6.84515e-06 Final line search alpha, max atom move = 1 6.84515e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.897 | 18.897 | 18.897 | 0.0 | 93.10 Neigh | 0.18833 | 0.18833 | 0.18833 | 0.0 | 0.93 Comm | 0.29066 | 0.29066 | 0.29066 | 0.0 | 1.43 Output | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.10 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.11 Other | | 0.8792 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910887 -212.38322 -212.38322 3.9800914 -28.021083 19.530579 20.430779 -212.38322 0 1910900 -212.38327 -212.38327 1.0583681 3.6134652 2.5931531 -3.0315139 -212.38327 0 1911000 -212.38328 -212.38328 0.0019225046 0.19695782 -0.1603333 -0.030856998 -212.38328 0 1911100 -212.38328 -212.38328 0.045201632 0.025513975 -0.094004533 0.20409545 -212.38328 0 1911200 -212.38328 -212.38328 0.019002993 0.073564526 0.0086107315 -0.025166278 -212.38328 0 1911300 -212.38328 -212.38328 0.0050875877 -0.0036888988 -0.0065855061 0.025537168 -212.38328 0 1911400 -212.38328 -212.38328 0.00016491283 -0.00053685318 -0.00015086024 0.0011824519 -212.38328 0 1911500 -212.38328 -212.38328 6.0124946e-06 -5.1030043e-06 1.5361639e-05 7.7788493e-06 -212.38328 0 1911600 -212.38328 -212.38328 -3.0216768e-08 -1.1056821e-06 -8.5082392e-07 1.8658557e-06 -212.38328 0 1911700 -212.38328 -212.38328 -4.7200805e-09 -6.82568e-09 -3.9644716e-09 -3.3700898e-09 -212.38328 0 1911800 -212.38328 -212.38328 4.1696434e-09 1.055605e-08 -3.7256049e-09 5.6784851e-09 -212.38328 0 1911900 -212.38328 -212.38328 5.5184894e-11 1.2539767e-09 -7.3165966e-10 -3.5676237e-10 -212.38328 0 1911933 -212.38328 -212.38328 9.4625282e-10 4.6404892e-10 9.8994864e-10 1.3847609e-09 -212.38328 0 Loop time of 32.9719 on 1 procs for 1046 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 = -212.38322383 -212.383284537 -212.383284537 Force two-norm initial, final = 0.125914 5.79836e-12 Force max component initial, final = 0.0877654 4.33711e-12 Final line search alpha, max atom move = 1 4.33711e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.936 | 30.936 | 30.936 | 0.0 | 93.82 Neigh | 0.14444 | 0.14444 | 0.14444 | 0.0 | 0.44 Comm | 0.57541 | 0.57541 | 0.57541 | 0.0 | 1.75 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 0.01 Other | | 1.313 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1911933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911933 -212.37984 -212.37984 4.515792 -6.0558252 6.5701601 13.033041 -212.37984 0 1912000 -212.37985 -212.37985 0.28621688 0.097964653 0.52397584 0.23671015 -212.37985 0 1912100 -212.37986 -212.37986 -0.031624573 -0.014907783 -0.047742139 -0.032223796 -212.37986 0 1912200 -212.37986 -212.37986 -0.02497783 -0.020102459 -0.040695575 -0.014135457 -212.37986 0 1912300 -212.37986 -212.37986 0.00065093993 0.0010525978 0.00032017423 0.00058004779 -212.37986 0 1912400 -212.37986 -212.37986 -0.0011550436 -0.00086307036 -0.0015688202 -0.0010332404 -212.37986 0 1912500 -212.37986 -212.37986 -2.8860876e-05 -2.9768598e-05 -3.1116855e-05 -2.5697174e-05 -212.37986 0 1912600 -212.37986 -212.37986 -1.0640599e-06 -8.8812663e-07 -9.9911272e-07 -1.3049404e-06 -212.37986 0 1912700 -212.37986 -212.37986 8.0126988e-09 -3.2835479e-09 9.434096e-09 1.7887548e-08 -212.37986 0 1912777 -212.37986 -212.37986 -1.7882724e-09 -2.3128851e-09 -1.0897154e-09 -1.9622168e-09 -212.37986 0 Loop time of 27.1046 on 1 procs for 844 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.379844013 -212.37985519 -212.37985519 Force two-norm initial, final = 0.0499773 1.16083e-11 Force max component initial, final = 0.0408221 7.2448e-12 Final line search alpha, max atom move = 1 7.2448e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.389 | 25.389 | 25.389 | 0.0 | 93.67 Neigh | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.43 Comm | 0.42598 | 0.42598 | 0.42598 | 0.0 | 1.57 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022846 | 0.022846 | 0.022846 | 0.0 | 0.08 Other | | 1.149 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1912777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912777 -212.38428 -212.38428 -4.3294583 8.9602269 -8.2851867 -13.663415 -212.38428 0 1912800 -212.38429 -212.38429 0.016476778 -0.078347406 0.38455449 -0.25677675 -212.38429 0 1912900 -212.38429 -212.38429 -0.034660255 -0.068214125 -0.025470728 -0.010295912 -212.38429 0 1913000 -212.38429 -212.38429 0.0022659563 0.018724948 0.11751666 -0.12944374 -212.38429 0 1913100 -212.38429 -212.38429 -0.00060109151 -0.019655095 0.023320992 -0.0054691716 -212.38429 0 1913200 -212.38429 -212.38429 -4.2803916e-07 -8.4360079e-05 3.8355617e-05 4.4720344e-05 -212.38429 0 Loop time of 13.6948 on 1 procs for 423 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.384275734 -212.384288813 -212.384288813 Force two-norm initial, final = 0.0578813 6.25577e-07 Force max component initial, final = 0.0427977 2.64223e-07 Final line search alpha, max atom move = 0.5 1.32112e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.896 | 12.896 | 12.896 | 0.0 | 94.17 Neigh | 0.01161 | 0.01161 | 0.01161 | 0.0 | 0.08 Comm | 0.2074 | 0.2074 | 0.2074 | 0.0 | 1.51 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.5785 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1913200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913200 -212.39618 -212.39618 -3.684563 29.467294 -21.274923 -19.24606 -212.39618 0 1913300 -212.39624 -212.39624 0.0020308169 0.010256629 0.019503442 -0.023667621 -212.39624 0 1913400 -212.39624 -212.39624 -0.019737213 -0.0059263751 -0.0070318079 -0.046253457 -212.39624 0 1913500 -212.39624 -212.39624 0.00060462387 -0.0031296459 -0.0034621594 0.0084056769 -212.39624 0 1913600 -212.39624 -212.39624 -0.00016611595 -0.00357248 0.011136286 -0.008062154 -212.39624 0 1913700 -212.39624 -212.39624 -6.10011e-06 8.007656e-05 1.7535525e-05 -0.00011591241 -212.39624 0 1913800 -212.39624 -212.39624 -1.3267786e-06 -2.1427389e-06 -4.1356089e-07 -1.424036e-06 -212.39624 0 1913900 -212.39624 -212.39624 2.3238578e-07 -7.2412789e-07 1.2150406e-06 2.0624462e-07 -212.39624 0 1914000 -212.39624 -212.39624 8.4066061e-10 2.2013676e-09 -3.358037e-09 3.6786513e-09 -212.39624 0 1914100 -212.39624 -212.39624 -3.9908163e-09 -3.5814947e-09 -3.1700661e-09 -5.2208883e-09 -212.39624 0 1914172 -212.39624 -212.39624 -1.7013172e-09 -1.6702853e-09 -2.4771146e-09 -9.5655167e-10 -212.39624 0 Loop time of 31.361 on 1 procs for 972 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396180059 -212.396243786 -212.396243786 Force two-norm initial, final = 0.130091 1.20405e-11 Force max component initial, final = 0.0922976 7.7593e-12 Final line search alpha, max atom move = 1 7.7593e-12 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.278 | 29.278 | 29.278 | 0.0 | 93.36 Neigh | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.54 Comm | 0.55692 | 0.55692 | 0.55692 | 0.0 | 1.78 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 0.01 Other | | 1.355 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1914172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914172 -212.41442 -212.41442 -7.9521677 51.8916 -34.786979 -40.961124 -212.41442 0 1914200 -212.41458 -212.41458 -0.15140137 0.2764453 -1.3346926 0.6040432 -212.41458 0 1914300 -212.4146 -212.4146 -0.56896466 -0.89697112 0.36445642 -1.1743793 -212.4146 0 1914400 -212.4146 -212.4146 0.0040692648 -0.0015838991 0.02038503 -0.0065933363 -212.4146 0 1914500 -212.4146 -212.4146 0.0015330063 0.0021891339 0.00047374695 0.0019361379 -212.4146 0 1914600 -212.4146 -212.4146 -4.8475764e-06 3.1055953e-05 2.3675507e-05 -6.927419e-05 -212.4146 0 1914700 -212.4146 -212.4146 -1.1469595e-07 -1.8533056e-07 -9.7077346e-08 -6.1679937e-08 -212.4146 0 1914780 -212.4146 -212.4146 -6.7539409e-09 3.5349843e-10 -5.058929e-09 -1.5556392e-08 -212.4146 0 Loop time of 19.9373 on 1 procs for 608 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.414424838 -212.414598953 -212.414598953 Force two-norm initial, final = 0.235644 5.31579e-11 Force max component initial, final = 0.162531 4.87279e-11 Final line search alpha, max atom move = 1 4.87279e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.145 | 18.145 | 18.145 | 0.0 | 91.01 Neigh | 0.38562 | 0.38562 | 0.38562 | 0.0 | 1.93 Comm | 0.41737 | 0.41737 | 0.41737 | 0.0 | 2.09 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.988 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 41 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 : 1914780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914780 -212.43722 -212.43722 -11.389542 65.841884 -48.037547 -51.972963 -212.43722 0 1914800 -212.43747 -212.43747 -0.71676405 -0.97588272 -0.046635675 -1.1277738 -212.43747 0 1914900 -212.4375 -212.4375 -1.160674 -2.7096176 -1.212908 0.44050364 -212.4375 0 1915000 -212.4375 -212.4375 0.013381186 -0.2216118 -0.74436751 1.0061229 -212.4375 0 1915100 -212.4375 -212.4375 -0.035555912 -0.44880023 -0.048290464 0.39042296 -212.4375 0 1915200 -212.43751 -212.43751 0.089296741 0.21064458 -0.090214425 0.14746007 -212.43751 0 1915300 -212.43751 -212.43751 -0.0002198349 0.093215785 -0.043053286 -0.050822003 -212.43751 0 1915400 -212.43751 -212.43751 -0.0080831154 -0.032204387 0.025165277 -0.017210236 -212.43751 0 1915500 -212.43751 -212.43751 -0.0018368951 0.028643101 0.018448216 -0.052602002 -212.43751 0 1915600 -212.43751 -212.43751 -0.00086454641 -0.00036213297 -0.0007628718 -0.0014686345 -212.43751 0 1915662 -212.43751 -212.43751 -1.1955317e-06 -1.414795e-06 -1.3524764e-06 -8.1932381e-07 -212.43751 0 Loop time of 29.1474 on 1 procs for 882 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.437223941 -212.437505598 -212.437505598 Force two-norm initial, final = 0.304759 8.98368e-09 Force max component initial, final = 0.206215 4.42958e-09 Final line search alpha, max atom move = 1 4.42958e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.12 | 26.12 | 26.12 | 0.0 | 89.61 Neigh | 1.1158 | 1.1158 | 1.1158 | 0.0 | 3.83 Comm | 0.56207 | 0.56207 | 0.56207 | 0.0 | 1.93 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 1.347 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1915662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915662 -212.46204 -212.46204 -10.986967 79.594099 -59.117227 -53.437772 -212.46204 0 1915700 -212.46236 -212.46236 1.4391301 8.258379 -0.47694916 -3.4640396 -212.46236 0 1915800 -212.46238 -212.46238 -0.44644271 0.65155469 -1.2020921 -0.78879077 -212.46238 0 1915900 -212.46238 -212.46238 -0.020178533 -0.016835094 -0.30265174 0.25895124 -212.46238 0 1916000 -212.46238 -212.46238 0.22204429 0.12414746 0.19014245 0.35184294 -212.46238 0 1916100 -212.46238 -212.46238 0.013881584 -0.10186024 0.083168316 0.060336674 -212.46238 0 1916200 -212.46238 -212.46238 0.0053548617 0.041340562 0.002892844 -0.028168821 -212.46238 0 1916300 -212.46238 -212.46238 0.0043446244 -0.019131906 0.0040812271 0.028084552 -212.46238 0 1916400 -212.46238 -212.46238 0.0024696958 0.0078787919 -0.0010714704 0.00060176586 -212.46238 0 1916424 -212.46238 -212.46238 0.0033322205 0.012801132 -0.0075835635 0.0047790925 -212.46238 0 Loop time of 25.0484 on 1 procs for 762 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.462037592 -212.462382808 -212.462382808 Force two-norm initial, final = 0.354749 4.90178e-05 Force max component initial, final = 0.249269 4.00734e-05 Final line search alpha, max atom move = 1 4.00734e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.014 | 23.014 | 23.014 | 0.0 | 91.88 Neigh | 0.41847 | 0.41847 | 0.41847 | 0.0 | 1.67 Comm | 0.36982 | 0.36982 | 0.36982 | 0.0 | 1.48 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.01 Other | | 1.243 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1916424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916424 -212.48563 -212.48563 -9.2135579 91.796066 -67.299879 -52.136861 -212.48563 0 1916500 -212.48596 -212.48596 0.37820485 0.36919952 1.3030959 -0.53768082 -212.48596 0 1916600 -212.48597 -212.48597 0.01862961 -0.21894637 0.27549102 -0.00065581802 -212.48597 0 1916700 -212.48597 -212.48597 0.15089943 0.35205001 -0.11103307 0.21168134 -212.48597 0 1916800 -212.48597 -212.48597 -0.049492946 -0.081389425 -0.043695555 -0.023393858 -212.48597 0 1916900 -212.48597 -212.48597 0.0081029462 0.01681572 0.0030024047 0.0044907142 -212.48597 0 1917000 -212.48597 -212.48597 0.012577394 0.00057221561 0.00035839647 0.036801569 -212.48597 0 1917100 -212.48597 -212.48597 0.013368609 0.010045571 0.0075019993 0.022558256 -212.48597 0 1917200 -212.48597 -212.48597 0.0054327954 0.01659104 -0.00075692685 0.00046427356 -212.48597 0 1917202 -212.48597 -212.48597 0.0033284303 -0.0045808761 0.0097597385 0.0048064284 -212.48597 0 Loop time of 25.6097 on 1 procs for 778 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 = -212.485633113 -212.485972833 -212.485972833 Force two-norm initial, final = 0.393678 5.62779e-05 Force max component initial, final = 0.287461 3.057e-05 Final line search alpha, max atom move = 1 3.057e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.524 | 23.524 | 23.524 | 0.0 | 91.85 Neigh | 0.56127 | 0.56127 | 0.56127 | 0.0 | 2.19 Comm | 0.303 | 0.303 | 0.303 | 0.0 | 1.18 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0020733 | 0.0020733 | 0.0020733 | 0.0 | 0.01 Other | | 1.219 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1917202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917202 -212.50424 -212.50424 -9.7882111 91.410682 -76.510814 -44.264502 -212.50424 0 1917300 -212.50451 -212.50451 -0.076705021 0.043456398 -0.20740332 -0.06616814 -212.50451 0 1917400 -212.50451 -212.50451 -0.019654736 0.015048936 -0.089873315 0.01586017 -212.50451 0 1917500 -212.50451 -212.50451 -0.00072175779 -0.012834722 -0.00034879054 0.011018239 -212.50451 0 1917600 -212.50451 -212.50451 0.0008248506 0.0007881288 0.00077583378 0.00091058921 -212.50451 0 1917700 -212.50451 -212.50451 6.0230399e-07 7.0060123e-07 3.9509385e-07 7.112169e-07 -212.50451 0 1917745 -212.50451 -212.50451 -6.4354051e-09 1.0236533e-08 -5.4781266e-08 2.5238518e-08 -212.50451 0 Loop time of 17.83 on 1 procs for 543 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.504241097 -212.504508329 -212.504508329 Force two-norm initial, final = 0.399188 1.94723e-10 Force max component initial, final = 0.286236 1.71585e-10 Final line search alpha, max atom move = 1 1.71585e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.718 | 16.718 | 16.718 | 0.0 | 93.77 Neigh | 0.20344 | 0.20344 | 0.20344 | 0.0 | 1.14 Comm | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.91 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.01 Other | | 0.7442 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917745 -212.51371 -212.51371 -4.6956133 89.014846 -80.839534 -22.262152 -212.51371 0 1917800 -212.51386 -212.51386 0.29136776 0.66190461 -0.105163 0.31736166 -212.51386 0 1917900 -212.51386 -212.51386 -0.13910879 -0.02825358 -0.10984298 -0.27922981 -212.51386 0 1918000 -212.51386 -212.51386 -0.3669021 -0.59099404 -0.34178641 -0.16792586 -212.51386 0 1918100 -212.51386 -212.51386 -0.15560097 -0.15291168 -0.1755514 -0.13833984 -212.51386 0 1918200 -212.51386 -212.51386 -0.00063133747 -0.00042815467 -0.00062374369 -0.00084211405 -212.51386 0 1918300 -212.51386 -212.51386 -9.7026571e-06 1.3099195e-05 -4.1674969e-05 -5.3219731e-07 -212.51386 0 1918400 -212.51386 -212.51386 -8.4179843e-08 4.3434051e-07 4.0739197e-08 -7.2761923e-07 -212.51386 0 1918500 -212.51386 -212.51386 -4.9291091e-09 -2.9340901e-08 -2.3819683e-08 3.8373258e-08 -212.51386 0 1918577 -212.51386 -212.51386 1.0814059e-09 -3.0610898e-08 2.9022591e-08 4.8325247e-09 -212.51386 0 Loop time of 26.1539 on 1 procs for 832 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 = -212.513707362 -212.513858208 -212.513858208 Force two-norm initial, final = 0.383197 1.35149e-10 Force max component initial, final = 0.278717 9.58052e-11 Final line search alpha, max atom move = 1 9.58052e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.323 | 24.323 | 24.323 | 0.0 | 93.00 Neigh | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.58 Comm | 0.38157 | 0.38157 | 0.38157 | 0.0 | 1.46 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.01 Other | | 1.295 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918577 -212.51019 -212.51019 2.3635884 79.704286 -82.319268 9.7057471 -212.51019 0 1918600 -212.5103 -212.5103 -0.015273217 -0.22857748 0.54344064 -0.36068281 -212.5103 0 1918700 -212.5103 -212.5103 -0.18309542 -0.44505 -0.10156763 -0.0026686262 -212.5103 0 1918800 -212.5103 -212.5103 -0.36184912 -0.45214579 -0.18799619 -0.44540539 -212.5103 0 1918900 -212.5103 -212.5103 -0.13625489 0.021565766 -0.190573 -0.23975744 -212.5103 0 1919000 -212.5103 -212.5103 -0.0017409156 -0.00032872019 0.016793359 -0.021687386 -212.5103 0 1919100 -212.5103 -212.5103 0.0020880875 -0.0047685062 -0.0049722463 0.016005015 -212.5103 0 1919200 -212.5103 -212.5103 9.6462303e-05 3.5623045e-07 0.00047122562 -0.00018219495 -212.5103 0 1919300 -212.5103 -212.5103 -3.6305824e-06 -8.5875336e-06 -8.3311025e-06 6.0268889e-06 -212.5103 0 1919336 -212.5103 -212.5103 -7.0527551e-08 -9.3386277e-08 -4.8817167e-08 -6.937921e-08 -212.5103 0 Loop time of 23.0851 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.510189293 -212.510298104 -212.510298104 Force two-norm initial, final = 0.360152 3.97369e-09 Force max component initial, final = 0.257745 1.11738e-09 Final line search alpha, max atom move = 1 1.11738e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.703 | 21.703 | 21.703 | 0.0 | 94.01 Neigh | 0.011382 | 0.011382 | 0.011382 | 0.0 | 0.05 Comm | 0.37764 | 0.37764 | 0.37764 | 0.0 | 1.64 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 0.9906 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1919336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919336 -212.49081 -212.49081 9.0662406 62.949052 -81.057645 45.307315 -212.49081 0 1919400 -212.49107 -212.49107 0.56325176 0.49295936 0.41205062 0.78474529 -212.49107 0 1919500 -212.49108 -212.49108 0.01434684 0.22709258 -0.040684117 -0.14336795 -212.49108 0 1919600 -212.49108 -212.49108 0.081084084 -0.19577134 0.9969742 -0.55795061 -212.49108 0 1919700 -212.49108 -212.49108 0.034281263 0.041972185 0.046465822 0.014405781 -212.49108 0 1919800 -212.49108 -212.49108 0.0032011686 0.0018607293 0.0020171949 0.0057255816 -212.49108 0 1919900 -212.49108 -212.49108 0.0070352176 0.0092543582 0.0065848269 0.0052664678 -212.49108 0 1920000 -212.49108 -212.49108 0.00034952395 -0.0010030748 0.0016757257 0.00037592094 -212.49108 0 1920100 -212.49108 -212.49108 0.00017327592 0.00047320049 -0.00010466663 0.00015129389 -212.49108 0 1920200 -212.49108 -212.49108 5.1698655e-07 1.9143867e-06 -9.099181e-07 5.4649103e-07 -212.49108 0 1920232 -212.49108 -212.49108 1.2812228e-05 -1.0355893e-06 1.2980815e-05 2.6491458e-05 -212.49108 0 Loop time of 27.6312 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.490812571 -212.491076322 -212.491076322 Force two-norm initial, final = 0.35264 9.3363e-08 Force max component initial, final = 0.253798 8.29404e-08 Final line search alpha, max atom move = 1 8.29404e-08 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.672 | 25.672 | 25.672 | 0.0 | 92.91 Neigh | 0.33199 | 0.33199 | 0.33199 | 0.0 | 1.20 Comm | 0.35038 | 0.35038 | 0.35038 | 0.0 | 1.27 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.275 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920232 -212.45428 -212.45428 14.427123 39.600107 -77.080757 80.76202 -212.45428 0 1920300 -212.45492 -212.45492 0.55386672 0.0029730353 -0.057572917 1.7162 -212.45492 0 1920400 -212.45495 -212.45495 -0.17618653 -0.73941878 -0.37138918 0.58224838 -212.45495 0 1920500 -212.45495 -212.45495 0.14708417 0.51222142 0.088683481 -0.15965239 -212.45495 0 1920600 -212.45495 -212.45495 0.0014276022 -0.029932968 0.013382676 0.020833098 -212.45495 0 1920700 -212.45495 -212.45495 -0.066538162 -0.079009616 -0.07391532 -0.046689551 -212.45495 0 1920800 -212.45495 -212.45495 -0.016751974 0.023272502 -0.024803312 -0.048725113 -212.45495 0 1920900 -212.45495 -212.45495 -0.0068581346 0.0058498347 -0.0052257558 -0.021198483 -212.45495 0 1920938 -212.45495 -212.45495 0.0047344127 0.0059702599 0.0055593842 0.002673594 -212.45495 0 Loop time of 22.1561 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.454283057 -212.45495461 -212.45495461 Force two-norm initial, final = 0.375352 2.84427e-05 Force max component initial, final = 0.252886 1.86932e-05 Final line search alpha, max atom move = 1 1.86932e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.325 | 20.325 | 20.325 | 0.0 | 91.74 Neigh | 0.61631 | 0.61631 | 0.61631 | 0.0 | 2.78 Comm | 0.32328 | 0.32328 | 0.32328 | 0.0 | 1.46 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.01 Other | | 0.8897 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920938 -212.40115 -212.40115 21.6741 17.677402 -69.664683 117.00958 -212.40115 0 1921000 -212.40247 -212.40247 -0.34547826 1.9083115 -0.1361689 -2.8085774 -212.40247 0 1921100 -212.40251 -212.40251 -0.0042488927 0.01740484 0.039941822 -0.07009334 -212.40251 0 1921200 -212.40251 -212.40251 0.33472327 0.23692701 0.47671643 0.29052635 -212.40251 0 1921300 -212.40251 -212.40251 0.01264999 -0.044822846 0.097968627 -0.01519581 -212.40251 0 1921400 -212.40251 -212.40251 -0.014814474 -0.044781519 0.025207665 -0.024869568 -212.40251 0 1921500 -212.40251 -212.40251 -0.0024625719 -0.0018824081 0.0020438959 -0.0075492036 -212.40251 0 1921600 -212.40251 -212.40251 -4.0088072e-05 -3.8934565e-05 1.2727074e-05 -9.4056725e-05 -212.40251 0 1921637 -212.40251 -212.40251 4.5688211e-06 2.1819483e-05 6.5604554e-06 -1.4673475e-05 -212.40251 0 Loop time of 21.9854 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 = -212.401153648 -212.402506737 -212.402506737 Force two-norm initial, final = 0.438184 1.67956e-07 Force max component initial, final = 0.366421 6.83352e-08 Final line search alpha, max atom move = 1 6.83352e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.855 | 19.855 | 19.855 | 0.0 | 90.31 Neigh | 0.85951 | 0.85951 | 0.85951 | 0.0 | 3.91 Comm | 0.38055 | 0.38055 | 0.38055 | 0.0 | 1.73 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.8886 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1921637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921637 -212.3338 -212.3338 30.879973 -5.8952335 -61.175352 159.7105 -212.3338 0 1921700 -212.3359 -212.3359 -0.84416319 0.1445316 -0.1562969 -2.5207243 -212.3359 0 1921800 -212.33598 -212.33598 -0.88031392 -2.9213291 -1.084266 1.3646534 -212.33598 0 1921900 -212.33599 -212.33599 -0.29433246 -0.98617969 0.54250766 -0.43932537 -212.33599 0 1922000 -212.33599 -212.33599 0.029019222 0.098258365 0.015621363 -0.026822062 -212.33599 0 1922100 -212.33599 -212.33599 0.00059621781 0.0097686663 -0.0024185757 -0.0055614372 -212.33599 0 1922200 -212.33599 -212.33599 0.01710189 -0.015743228 0.033930441 0.033118455 -212.33599 0 1922300 -212.33599 -212.33599 0.0030636121 0.0047896781 0.0021720852 0.0022290729 -212.33599 0 1922400 -212.33599 -212.33599 4.1719002e-05 0.00016519946 0.00025684726 -0.00029688972 -212.33599 0 1922500 -212.33599 -212.33599 1.1207291e-06 1.2084456e-05 -1.16963e-05 2.9740308e-06 -212.33599 0 1922522 -212.33599 -212.33599 6.8219782e-07 -1.8673069e-07 -2.7045913e-07 2.5037833e-06 -212.33599 0 Loop time of 28.0322 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 = -212.333795641 -212.335988376 -212.335988376 Force two-norm initial, final = 0.546768 8.92139e-09 Force max component initial, final = 0.500213 7.83991e-09 Final line search alpha, max atom move = 1 7.83991e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.635 | 25.635 | 25.635 | 0.0 | 91.45 Neigh | 0.90493 | 0.90493 | 0.90493 | 0.0 | 3.23 Comm | 0.36675 | 0.36675 | 0.36675 | 0.0 | 1.31 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 1.123 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 124 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 : 1922522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922522 -212.25614 -212.25614 32.709025 -32.015466 -53.011058 183.1536 -212.25614 0 1922600 -212.25896 -212.25896 -1.6704222 -0.39061822 -3.0867651 -1.5338834 -212.25896 0 1922700 -212.25902 -212.25902 -0.050230248 -0.10109094 0.036412357 -0.086012163 -212.25902 0 1922800 -212.25902 -212.25902 0.28762334 0.020698111 0.53623607 0.30593583 -212.25902 0 1922900 -212.25902 -212.25902 0.0055142059 -0.014837275 0.013062604 0.018317288 -212.25902 0 1923000 -212.25902 -212.25902 -0.026661107 -0.048092402 -0.011931629 -0.019959289 -212.25902 0 1923100 -212.25902 -212.25902 -0.016554942 -0.038680427 -0.0083455098 -0.0026388884 -212.25902 0 1923186 -212.25902 -212.25902 0.00036212581 0.0013749752 -0.0038741494 0.0035855516 -212.25902 0 Loop time of 21.094 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.256135207 -212.259022601 -212.259022601 Force two-norm initial, final = 0.618617 1.80611e-05 Force max component initial, final = 0.573753 1.21404e-05 Final line search alpha, max atom move = 1 1.21404e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 90.42 Neigh | 0.93868 | 0.93868 | 0.93868 | 0.0 | 4.45 Comm | 0.20045 | 0.20045 | 0.20045 | 0.0 | 0.95 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.01 Other | | 0.8793 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1923186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923186 -212.17243 -212.17243 36.626682 -50.1459 -44.116677 204.14262 -212.17243 0 1923200 -212.17522 -212.17522 14.497312 45.605968 0.74109761 -2.8551294 -212.17522 0 1923300 -212.17574 -212.17574 0.85549659 -0.73961146 -0.1925398 3.498641 -212.17574 0 1923400 -212.17584 -212.17584 -0.069586356 -0.20259847 -0.14331424 0.13715364 -212.17584 0 1923500 -212.17584 -212.17584 -0.0069402736 0.034084442 0.049373435 -0.1042787 -212.17584 0 1923600 -212.17584 -212.17584 0.037005313 0.023607756 0.10938347 -0.021975285 -212.17584 0 1923700 -212.17584 -212.17584 -0.017809201 -0.0069939971 -0.011588979 -0.034844628 -212.17584 0 1923800 -212.17584 -212.17584 -0.004946929 -0.0051061461 -0.0010239584 -0.0087106826 -212.17584 0 1923900 -212.17584 -212.17584 -1.8746059e-05 -0.00080072292 0.0016070945 -0.00086260972 -212.17584 0 1924000 -212.17584 -212.17584 -2.0099376e-06 6.4664036e-09 -3.7407859e-06 -2.2954933e-06 -212.17584 0 1924025 -212.17584 -212.17584 -5.8128345e-09 -1.6231664e-08 -5.1645743e-09 3.9577345e-09 -212.17584 0 Loop time of 26.7042 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.172428911 -212.175841717 -212.175841717 Force two-norm initial, final = 0.686937 3.48015e-10 Force max component initial, final = 0.639651 9.90673e-11 Final line search alpha, max atom move = 0.5 4.95336e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 90.29 Neigh | 1.1258 | 1.1258 | 1.1258 | 0.0 | 4.22 Comm | 0.54711 | 0.54711 | 0.54711 | 0.0 | 2.05 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 0.01 Other | | 0.9172 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 131 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 : 1924025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924025 -212.08694 -212.08694 38.39854 -61.80275 -35.727601 212.72597 -212.08694 0 1924100 -212.0904 -212.0904 2.464157 -0.15162754 -2.5841541 10.128253 -212.0904 0 1924200 -212.09046 -212.09046 0.372154 -2.2008242 1.9772003 1.340086 -212.09046 0 1924300 -212.09048 -212.09048 -1.1188829 1.2866162 -1.9306838 -2.7125809 -212.09048 0 1924400 -212.09052 -212.09052 0.14493665 0.51244627 -0.81192294 0.73428662 -212.09052 0 1924500 -212.09052 -212.09052 -0.19427254 -0.14877113 -0.19442592 -0.23962057 -212.09052 0 1924600 -212.09052 -212.09052 -0.099156462 0.035828403 -0.068017091 -0.2652807 -212.09052 0 1924700 -212.09052 -212.09052 -0.018867694 -0.072573066 0.0029014586 0.013068526 -212.09052 0 1924800 -212.09052 -212.09052 -0.00037913756 0.0071003153 -0.0025155619 -0.0057221661 -212.09052 0 1924900 -212.09052 -212.09052 -8.0482026e-05 8.240635e-05 -0.00014397384 -0.00017987859 -212.09052 0 1925000 -212.09052 -212.09052 -2.2262687e-08 2.5281606e-08 -2.2808168e-08 -6.9261498e-08 -212.09052 0 1925076 -212.09052 -212.09052 -9.5501609e-10 -1.941332e-09 -1.1947572e-09 2.7104102e-10 -212.09052 0 Loop time of 33.6469 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.086938796 -212.090518193 -212.090518193 Force two-norm initial, final = 0.717442 1.47372e-11 Force max component initial, final = 0.666724 6.08779e-12 Final line search alpha, max atom move = 1 6.08779e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.598 | 30.598 | 30.598 | 0.0 | 90.94 Neigh | 1.1386 | 1.1386 | 1.1386 | 0.0 | 3.38 Comm | 0.61926 | 0.61926 | 0.61926 | 0.0 | 1.84 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.0431 | 0.0431 | 0.0431 | 0.0 | 0.13 Other | | 1.247 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 195 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 : 1925076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925076 -212.00341 -212.00341 37.254323 -70.483962 -27.781029 210.02796 -212.00341 0 1925100 -212.00635 -212.00635 0.57100597 -0.74320036 1.1285109 1.3277074 -212.00635 0 1925200 -212.0068 -212.0068 -0.70476185 -0.10604371 0.93330252 -2.9415443 -212.0068 0 1925300 -212.0068 -212.0068 -0.25622299 -0.24804758 -0.44865166 -0.071969721 -212.0068 0 1925400 -212.0068 -212.0068 -0.4062371 -0.14838948 -0.56988352 -0.50043832 -212.0068 0 1925500 -212.0068 -212.0068 -0.10981199 -0.29861938 0.071119141 -0.10193574 -212.0068 0 1925600 -212.0068 -212.0068 -0.078244815 -0.092327219 0.123529 -0.26593623 -212.0068 0 1925700 -212.0068 -212.0068 -0.0026247947 -0.011194343 0.011209676 -0.007889717 -212.0068 0 1925800 -212.0068 -212.0068 -0.00043076903 0.0077266014 -0.0045688516 -0.004450057 -212.0068 0 1925900 -212.0068 -212.0068 -0.00039330873 -0.00059559296 -0.00013201408 -0.00045231915 -212.0068 0 1925975 -212.0068 -212.0068 2.4617155e-07 -6.6368242e-07 1.4858519e-06 -8.3654872e-08 -212.0068 0 Loop time of 27.8384 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.003405806 -212.006802537 -212.006802537 Force two-norm initial, final = 0.713771 2.16577e-08 Force max component initial, final = 0.658455 4.81851e-09 Final line search alpha, max atom move = 1 4.81851e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.808 | 25.808 | 25.808 | 0.0 | 92.71 Neigh | 0.57303 | 0.57303 | 0.57303 | 0.0 | 2.06 Comm | 0.23192 | 0.23192 | 0.23192 | 0.0 | 0.83 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 0.01 Other | | 1.223 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1925975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925975 -211.925 -211.925 33.326588 -76.214999 -21.560012 197.75478 -211.925 0 1926000 -211.92766 -211.92766 12.317686 -26.983795 29.742857 34.193997 -211.92766 0 1926100 -211.92797 -211.92797 -0.31586493 -0.41744826 -0.42662472 -0.10352181 -211.92797 0 1926200 -211.92798 -211.92798 0.01827441 -0.0347928 -0.072929916 0.16254595 -211.92798 0 1926300 -211.92798 -211.92798 0.031279247 0.045950696 -0.053508231 0.10139528 -211.92798 0 1926400 -211.92798 -211.92798 -0.031595579 0.21471993 -0.10306221 -0.20644446 -211.92798 0 1926500 -211.92798 -211.92798 -0.024276091 -0.031401678 -0.012951417 -0.02847518 -211.92798 0 1926600 -211.92798 -211.92798 0.00096605993 0.0064573949 0.00068812091 -0.004247336 -211.92798 0 1926676 -211.92798 -211.92798 0.00015245467 -0.0030612056 0.0013772707 0.0021412989 -211.92798 0 Loop time of 22.0574 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 = -211.924995407 -211.927978066 -211.927978066 Force two-norm initial, final = 0.680866 1.30023e-05 Force max component initial, final = 0.620151 9.60487e-06 Final line search alpha, max atom move = 1 9.60487e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.251 | 20.251 | 20.251 | 0.0 | 91.81 Neigh | 0.48972 | 0.48972 | 0.48972 | 0.0 | 2.22 Comm | 0.36038 | 0.36038 | 0.36038 | 0.0 | 1.63 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.9547 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 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 : 1926676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926676 -211.85423 -211.85423 30.041208 -73.636341 -16.363036 180.123 -211.85423 0 1926700 -211.85638 -211.85638 4.8048589 6.8248095 5.470684 2.1190832 -211.85638 0 1926800 -211.85665 -211.85665 0.97324961 0.43660539 1.0912696 1.3918739 -211.85665 0 1926900 -211.85666 -211.85666 -0.23648769 -0.14040316 -0.69585929 0.12679936 -211.85666 0 1927000 -211.85666 -211.85666 -0.088714305 -0.011605686 -0.13542356 -0.11911367 -211.85666 0 1927100 -211.85666 -211.85666 0.087310787 0.12697747 0.082029094 0.052925801 -211.85666 0 1927200 -211.85666 -211.85666 0.00031171429 0.0016032874 0.0010444332 -0.0017125777 -211.85666 0 1927300 -211.85666 -211.85666 1.4721008e-05 4.4154123e-05 -1.6935211e-06 1.7024218e-06 -211.85666 0 1927400 -211.85666 -211.85666 5.8800822e-08 -8.1586205e-07 5.2564549e-07 4.6661902e-07 -211.85666 0 1927500 -211.85666 -211.85666 9.8017626e-09 6.6162178e-08 -9.6987518e-08 6.0230628e-08 -211.85666 0 1927600 -211.85666 -211.85666 4.4413444e-09 1.3070076e-08 -1.3013405e-09 1.5552977e-09 -211.85666 0 1927640 -211.85666 -211.85666 2.2611097e-09 2.4471416e-09 1.9330054e-09 2.403182e-09 -211.85666 0 Loop time of 30.0943 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 = -211.854227636 -211.856659866 -211.856659866 Force two-norm initial, final = 0.624015 1.24041e-11 Force max component initial, final = 0.565009 7.67991e-12 Final line search alpha, max atom move = 1 7.67991e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.72 | 27.72 | 27.72 | 0.0 | 92.11 Neigh | 0.49619 | 0.49619 | 0.49619 | 0.0 | 1.65 Comm | 0.54766 | 0.54766 | 0.54766 | 0.0 | 1.82 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.022451 | 0.022451 | 0.022451 | 0.0 | 0.07 Other | | 1.307 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1927640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927640 -211.79303 -211.79303 28.072623 -61.809856 -11.811828 157.83955 -211.79303 0 1927700 -211.79477 -211.79477 -5.1929915 -7.438659 -19.338031 11.197716 -211.79477 0 1927800 -211.79486 -211.79486 -0.30503042 -1.0927074 -0.34264074 0.52025691 -211.79486 0 1927900 -211.79486 -211.79486 0.086552792 0.34234613 -0.10778439 0.025096632 -211.79486 0 1928000 -211.79486 -211.79486 0.096466658 0.15770732 -0.00030568449 0.13199834 -211.79486 0 1928079 -211.79486 -211.79486 -9.8993875e-05 -0.00020682939 -7.4161007e-05 -1.5991229e-05 -211.79486 0 Loop time of 14.1582 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.793029566 -211.794856617 -211.794856617 Force two-norm initial, final = 0.543052 4.56847e-06 Force max component initial, final = 0.495231 9.21357e-07 Final line search alpha, max atom move = 1 9.21357e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.214 | 12.214 | 12.214 | 0.0 | 86.27 Neigh | 0.9096 | 0.9096 | 0.9096 | 0.0 | 6.42 Comm | 0.37815 | 0.37815 | 0.37815 | 0.0 | 2.67 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.01 Other | | 0.6554 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1928079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928079 -211.74283 -211.74283 22.98925 -53.394427 -8.922773 131.28495 -211.74283 0 1928100 -211.74391 -211.74391 3.049378 -10.846198 17.583172 2.4111591 -211.74391 0 1928200 -211.74405 -211.74405 0.72742263 -0.70422897 -0.71135938 3.5978562 -211.74405 0 1928300 -211.74406 -211.74406 -0.038127719 0.62736734 -0.10896523 -0.63278526 -211.74406 0 1928400 -211.74406 -211.74406 -0.61237709 0.082504262 -1.0340502 -0.88558533 -211.74406 0 1928500 -211.74406 -211.74406 0.026822696 0.28907958 -0.081572649 -0.12703885 -211.74406 0 1928600 -211.74406 -211.74406 -0.17384028 -0.25102293 -0.10881977 -0.16167814 -211.74406 0 1928700 -211.74406 -211.74406 -0.099861357 -0.048148198 0.031578042 -0.28301392 -211.74406 0 1928800 -211.74406 -211.74406 -0.10022753 -0.27914274 -0.17843108 0.15689123 -211.74406 0 1928900 -211.74406 -211.74406 -0.00020237792 -0.0028733646 -0.0014521431 0.0037183739 -211.74406 0 1929000 -211.74406 -211.74406 -4.2291909e-06 1.3694666e-05 -9.6503668e-06 -1.6731872e-05 -211.74406 0 1929100 -211.74406 -211.74406 -3.3987183e-07 -5.4278234e-07 1.3937415e-06 -1.8705746e-06 -211.74406 0 1929199 -211.74406 -211.74406 -2.1588207e-06 -1.9259995e-06 -2.7048845e-06 -1.8455782e-06 -211.74406 0 Loop time of 34.6063 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 = -211.742832142 -211.744061962 -211.744061962 Force two-norm initial, final = 0.453637 1.19528e-08 Force max component initial, final = 0.41201 8.48981e-09 Final line search alpha, max atom move = 1 8.48981e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.893 | 31.893 | 31.893 | 0.0 | 92.16 Neigh | 0.54618 | 0.54618 | 0.54618 | 0.0 | 1.58 Comm | 0.62942 | 0.62942 | 0.62942 | 0.0 | 1.82 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.01 Other | | 1.534 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1929199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929199 -211.70463 -211.70463 19.678466 -39.361798 -4.7363328 103.13353 -211.70463 0 1929200 -211.70469 -211.70469 -12.250545 -17.05586 -6.8405521 -12.855224 -211.70469 0 1929300 -211.70535 -211.70535 -0.46201164 0.25052732 -0.16199137 -1.4745709 -211.70535 0 1929400 -211.70536 -211.70536 0.31372518 0.29099575 0.23106245 0.41911734 -211.70536 0 1929500 -211.70536 -211.70536 0.11398101 0.36470665 0.22317025 -0.24593385 -211.70536 0 1929600 -211.70536 -211.70536 -0.061659386 0.11609702 0.019411865 -0.32048705 -211.70536 0 1929700 -211.70536 -211.70536 0.0025048528 0.11442432 -0.11026175 0.0033519888 -211.70536 0 1929800 -211.70536 -211.70536 0.030544893 0.060353989 0.012980528 0.018300162 -211.70536 0 1929900 -211.70536 -211.70536 0.0091622558 0.0092081035 0.0080637432 0.010214921 -211.70536 0 1929997 -211.70536 -211.70536 -4.7101567e-05 3.4258187e-05 -8.8250045e-05 -8.7312843e-05 -211.70536 0 Loop time of 24.9636 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 = -211.704626654 -211.705360042 -211.705360042 Force two-norm initial, final = 0.352838 1.38152e-06 Force max component initial, final = 0.323724 3.01021e-07 Final line search alpha, max atom move = 1 3.01021e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.653 | 22.653 | 22.653 | 0.0 | 90.74 Neigh | 0.82164 | 0.82164 | 0.82164 | 0.0 | 3.29 Comm | 0.3668 | 0.3668 | 0.3668 | 0.0 | 1.47 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.01 Other | | 1.12 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1929997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929997 -211.67913 -211.67913 11.722575 -29.770009 -3.0390634 67.976799 -211.67913 0 1930000 -211.67918 -211.67918 -8.1183252 10.52787 -50.445551 15.562705 -211.67918 0 1930100 -211.67945 -211.67945 -0.14099967 1.3433651 -0.33022105 -1.4361431 -211.67945 0 1930200 -211.67946 -211.67946 0.38295501 0.37658569 1.1721696 -0.39989029 -211.67946 0 1930300 -211.67946 -211.67946 -0.05247742 -0.072898051 -0.14993208 0.065397872 -211.67946 0 1930400 -211.67946 -211.67946 0.060968528 0.093869275 0.047887065 0.041149243 -211.67946 0 1930500 -211.67946 -211.67946 0.042012003 0.020526879 0.071335903 0.034173226 -211.67946 0 1930600 -211.67946 -211.67946 0.030519654 0.014949883 0.047951687 0.028657394 -211.67946 0 1930700 -211.67946 -211.67946 0.025706369 -0.012006965 0.13106701 -0.041940934 -211.67946 0 1930800 -211.67946 -211.67946 0.0025503556 -0.00045449547 0.01519118 -0.0070856179 -211.67946 0 1930843 -211.67946 -211.67946 -0.0031128113 -0.0052265299 -0.0011067482 -0.0030051557 -211.67946 0 Loop time of 25.9619 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.679128271 -211.679455727 -211.679455727 Force two-norm initial, final = 0.237145 1.92962e-05 Force max component initial, final = 0.213406 1.64111e-05 Final line search alpha, max atom move = 1 1.64111e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.044 | 24.044 | 24.044 | 0.0 | 92.61 Neigh | 0.32087 | 0.32087 | 0.32087 | 0.0 | 1.24 Comm | 0.44865 | 0.44865 | 0.44865 | 0.0 | 1.73 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 1.146 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 : 1930843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930843 -211.66671 -211.66671 5.8894055 -15.354222 -1.8439395 34.866378 -211.66671 0 1930900 -211.66679 -211.66679 -1.9537391 -2.1735986 -3.1663665 -0.52125214 -211.66679 0 1931000 -211.66679 -211.66679 -0.31502324 0.15825497 -0.64954903 -0.45377567 -211.66679 0 1931100 -211.66679 -211.66679 0.28904697 0.18185829 0.47061346 0.21466916 -211.66679 0 1931200 -211.66679 -211.66679 0.03933084 -0.11151417 -0.00079725944 0.23030395 -211.66679 0 1931300 -211.66679 -211.66679 0.036801898 0.0087676802 0.055637732 0.046000283 -211.66679 0 1931400 -211.66679 -211.66679 0.025342172 0.019523893 0.0030648372 0.053437786 -211.66679 0 1931500 -211.66679 -211.66679 0.004364905 0.0049194627 -0.0033633731 0.011538625 -211.66679 0 1931600 -211.66679 -211.66679 -0.0050042189 -0.0053251092 -0.0061288205 -0.0035587271 -211.66679 0 1931700 -211.66679 -211.66679 2.0863118e-07 -5.0421685e-09 -7.4462268e-08 7.0539798e-07 -211.66679 0 1931800 -211.66679 -211.66679 -4.4471984e-08 -4.666558e-08 -5.7193253e-08 -2.9557119e-08 -211.66679 0 1931900 -211.66679 -211.66679 1.6348699e-11 -3.0067344e-10 -6.4993928e-10 9.9965882e-10 -211.66679 0 1931906 -211.66679 -211.66679 2.9686162e-12 -2.4530656e-10 2.2405039e-09 -1.9862915e-09 -211.66679 0 Loop time of 32.3947 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.666707922 -211.666794969 -211.666794969 Force two-norm initial, final = 0.121729 1.05921e-11 Force max component initial, final = 0.10947 7.03477e-12 Final line search alpha, max atom move = 1 7.03477e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 93.06 Neigh | 0.18545 | 0.18545 | 0.18545 | 0.0 | 0.57 Comm | 0.47727 | 0.47727 | 0.47727 | 0.0 | 1.47 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.0023575 | 0.0023575 | 0.0023575 | 0.0 | 0.01 Other | | 1.581 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1931906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931906 -211.66752 -211.66752 0.44721496 1.1157528 1.5742436 -1.3483515 -211.66752 0 1932000 -211.66752 -211.66752 0.29001213 0.37798569 0.10409287 0.38795782 -211.66752 0 1932100 -211.66752 -211.66752 -0.36461979 -0.57884714 -0.38928675 -0.12572549 -211.66752 0 1932200 -211.66752 -211.66752 0.030277565 -0.030098074 -0.096272124 0.21720289 -211.66752 0 1932300 -211.66752 -211.66752 -0.087286342 -0.13695671 -0.063925183 -0.06097713 -211.66752 0 1932400 -211.66752 -211.66752 -0.00062603186 0.008500781 0.030576812 -0.040955688 -211.66752 0 1932500 -211.66752 -211.66752 -0.00072220505 -0.0006302153 -0.00052250595 -0.0010138939 -211.66752 0 1932600 -211.66752 -211.66752 -0.00047397972 -0.00034431656 -0.00053045189 -0.00054717072 -211.66752 0 1932674 -211.66752 -211.66752 1.4070199e-05 5.4993666e-06 3.8876354e-05 -2.1651237e-06 -211.66752 0 Loop time of 23.285 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.667515615 -211.667524297 -211.667524297 Force two-norm initial, final = 0.00982137 1.62776e-07 Force max component initial, final = 0.00494295 1.22067e-07 Final line search alpha, max atom move = 1 1.22067e-07 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.999 | 21.999 | 21.999 | 0.0 | 94.48 Neigh | 0.0056751 | 0.0056751 | 0.0056751 | 0.0 | 0.02 Comm | 0.25594 | 0.25594 | 0.25594 | 0.0 | 1.10 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.01 Other | | 1.023 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1932674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932674 -211.68155 -211.68155 -5.3377784 14.002449 6.4873242 -36.503108 -211.68155 0 1932700 -211.68164 -211.68164 -2.5691697 -3.4290583 -0.50846932 -3.7699815 -211.68164 0 1932800 -211.68165 -211.68165 0.7075156 -0.4045125 1.2336416 1.2934177 -211.68165 0 1932900 -211.68165 -211.68165 0.070001432 0.029946106 0.1037603 0.07629789 -211.68165 0 1933000 -211.68165 -211.68165 0.015922445 0.037238948 0.024324503 -0.013796116 -211.68165 0 1933100 -211.68165 -211.68165 -0.00018549291 0.00089879348 -0.00079693557 -0.00065833664 -211.68165 0 1933200 -211.68165 -211.68165 2.6668725e-06 -1.5721952e-05 2.1612845e-05 2.1097242e-06 -211.68165 0 1933300 -211.68165 -211.68165 6.2578005e-08 7.7695461e-08 1.8165475e-07 -7.1616197e-08 -211.68165 0 1933382 -211.68165 -211.68165 -7.2425226e-09 1.6433298e-08 1.1901279e-08 -5.0062146e-08 -211.68165 0 Loop time of 21.6609 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 = -211.681551483 -211.681654899 -211.681654899 Force two-norm initial, final = 0.126667 1.70115e-10 Force max component initial, final = 0.114616 1.57193e-10 Final line search alpha, max atom move = 1 1.57193e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.173 | 20.173 | 20.173 | 0.0 | 93.13 Neigh | 0.243 | 0.243 | 0.243 | 0.0 | 1.12 Comm | 0.38852 | 0.38852 | 0.38852 | 0.0 | 1.79 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.01 Other | | 0.854 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 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 = 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 : 1933382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933382 -211.70858 -211.70858 -10.510161 30.054514 7.4248163 -69.009813 -211.70858 0 1933400 -211.70888 -211.70888 0.93447671 1.4444254 0.64147496 0.71752979 -211.70888 0 1933500 -211.70893 -211.70893 -0.98192292 -0.91434871 -1.4049821 -0.62643794 -211.70893 0 1933600 -211.70893 -211.70893 -0.027637407 0.13233815 -0.16837863 -0.046871738 -211.70893 0 1933700 -211.70893 -211.70893 -0.0019361204 0.0036962676 -0.0050627168 -0.004441912 -211.70893 0 1933766 -211.70893 -211.70893 -0.00066251282 0.00054982612 -0.0021877048 -0.00034965975 -211.70893 0 Loop time of 11.9133 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.708581607 -211.708928611 -211.708928611 Force two-norm initial, final = 0.241572 9.0776e-06 Force max component initial, final = 0.21667 6.86824e-06 Final line search alpha, max atom move = 1 6.86824e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 92.48 Neigh | 0.18737 | 0.18737 | 0.18737 | 0.0 | 1.57 Comm | 0.17208 | 0.17208 | 0.17208 | 0.0 | 1.44 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Other | | 0.5359 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1933766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933766 -211.74814 -211.74814 -16.915286 41.82712 6.3683897 -98.941368 -211.74814 0 1933800 -211.74883 -211.74883 -2.5918591 -9.7506235 6.1097396 -4.1346932 -211.74883 0 1933900 -211.74889 -211.74889 0.061457547 -0.14843543 0.38292771 -0.050119637 -211.74889 0 1934000 -211.74889 -211.74889 -0.090811482 0.13267253 -0.55025269 0.14514571 -211.74889 0 1934100 -211.74889 -211.74889 0.10616718 0.44471694 -0.17777501 0.051559604 -211.74889 0 1934200 -211.74889 -211.74889 0.0068877058 0.020237292 0.0083201641 -0.0078943386 -211.74889 0 1934300 -211.74889 -211.74889 0.0085841353 0.017936524 0.0036912666 0.0041246151 -211.74889 0 1934400 -211.74889 -211.74889 0.020943163 0.031772836 0.0048360652 0.026220587 -211.74889 0 1934500 -211.74889 -211.74889 -2.7884999e-05 0.00037374919 0.0001677195 -0.00062512369 -211.74889 0 1934600 -211.74889 -211.74889 -0.00035501603 0.0017321435 8.313889e-05 -0.0028803305 -211.74889 0 1934700 -211.74889 -211.74889 5.615987e-05 0.00015473403 0.0002449683 -0.00023122272 -211.74889 0 1934800 -211.74889 -211.74889 1.5862447e-05 0.00014695464 0.00015511513 -0.00025448243 -211.74889 0 1934900 -211.74889 -211.74889 2.5370832e-08 9.3982221e-07 9.6504637e-07 -1.8287561e-06 -211.74889 0 1935000 -211.74889 -211.74889 4.0148909e-08 4.1226194e-08 5.2581607e-08 2.6638925e-08 -211.74889 0 1935088 -211.74889 -211.74889 9.2510154e-09 8.0560188e-09 1.5274727e-08 4.4223006e-09 -211.74889 0 Loop time of 40.5613 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.748139813 -211.748887961 -211.748887961 Force two-norm initial, final = 0.343868 5.70216e-11 Force max component initial, final = 0.310617 4.79482e-11 Final line search alpha, max atom move = 1 4.79482e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.689 | 37.689 | 37.689 | 0.0 | 92.92 Neigh | 0.47848 | 0.47848 | 0.47848 | 0.0 | 1.18 Comm | 0.59446 | 0.59446 | 0.59446 | 0.0 | 1.47 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.00 Modify | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 0.01 Other | | 1.796 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 1935088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935088 -211.79953 -211.79953 -22.067901 52.658496 9.0763089 -127.93851 -211.79953 0 1935100 -211.80053 -211.80053 4.9671917 -2.1024868 18.700041 -1.6959794 -211.80053 0 1935200 -211.80075 -211.80075 1.0076437 -0.94886905 0.8830087 3.0887915 -211.80075 0 1935300 -211.80077 -211.80077 0.028064555 0.12756048 -0.037827834 -0.0055389849 -211.80077 0 1935400 -211.80077 -211.80077 0.022316537 0.015304527 0.021217304 0.03042778 -211.80077 0 1935500 -211.80077 -211.80077 -0.0015057546 -0.00036190912 -0.0091427897 0.004987435 -211.80077 0 1935600 -211.80077 -211.80077 -0.00031070031 0.00095933879 -0.00041020243 -0.0014812373 -211.80077 0 1935700 -211.80077 -211.80077 -1.3658645e-05 -0.00021521035 0.0005061619 -0.00033192748 -211.80077 0 1935800 -211.80077 -211.80077 -0.00053174762 -0.00054587689 -0.00052876753 -0.00052059843 -211.80077 0 1935900 -211.80077 -211.80077 -1.4113886e-09 -2.8059486e-08 2.0437555e-08 3.387765e-09 -211.80077 0 1936000 -211.80077 -211.80077 -5.2245998e-10 2.3012209e-10 -8.0181807e-10 -9.9568396e-10 -211.80077 0 1936100 -211.80077 -211.80077 5.1284954e-10 -3.6865387e-10 4.9733357e-10 1.4098689e-09 -211.80077 0 1936158 -211.80077 -211.80077 -2.7249231e-10 5.7772896e-11 -5.5952127e-10 -3.1572855e-10 -211.80077 0 Loop time of 33.2826 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 = -211.799529064 -211.800774439 -211.800774439 Force two-norm initial, final = 0.442989 2.20058e-12 Force max component initial, final = 0.401587 1.75606e-12 Final line search alpha, max atom move = 1 1.75606e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.463 | 30.463 | 30.463 | 0.0 | 91.53 Neigh | 0.84957 | 0.84957 | 0.84957 | 0.0 | 2.55 Comm | 0.5691 | 0.5691 | 0.5691 | 0.0 | 1.71 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.0023744 | 0.0023744 | 0.0023744 | 0.0 | 0.01 Other | | 1.399 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1936158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936158 -211.86169 -211.86169 -28.570186 57.483571 10.840896 -154.03503 -211.86169 0 1936200 -211.86336 -211.86336 -2.2624405 -0.64278178 -9.6990919 3.5545522 -211.86336 0 1936300 -211.86352 -211.86352 -0.053562916 1.9212078 0.69015918 -2.7720557 -211.86352 0 1936400 -211.86353 -211.86353 0.5161489 0.94612609 0.30181359 0.30050701 -211.86353 0 1936500 -211.86353 -211.86353 -0.93561188 -0.98034147 -0.40800456 -1.4184896 -211.86353 0 1936600 -211.86353 -211.86353 0.078525289 -0.039777062 0.16073552 0.1146174 -211.86353 0 1936700 -211.86353 -211.86353 0.072633887 0.13908519 0.030593236 0.048223237 -211.86353 0 1936800 -211.86353 -211.86353 0.031786962 0.019200133 0.05820156 0.017959194 -211.86353 0 1936900 -211.86353 -211.86353 -0.0065192921 -0.011152672 -0.0094408647 0.0010356606 -211.86353 0 1937000 -211.86353 -211.86353 -4.986886e-08 6.1019055e-06 8.4179299e-06 -1.4669442e-05 -211.86353 0 1937100 -211.86353 -211.86353 8.1455254e-07 1.0972424e-06 6.6054087e-07 6.8587434e-07 -211.86353 0 1937200 -211.86353 -211.86353 -1.5652516e-08 -8.6057752e-09 -1.8149503e-08 -2.0202269e-08 -211.86353 0 1937300 -211.86353 -211.86353 8.4473649e-10 6.7161506e-10 1.640784e-09 2.2181041e-10 -211.86353 0 1937379 -211.86353 -211.86353 7.4478729e-11 3.9745215e-10 -5.3319921e-10 3.5918324e-10 -211.86353 0 Loop time of 37.8929 on 1 procs for 1221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.861686154 -211.863531513 -211.863531513 Force two-norm initial, final = 0.526548 2.71867e-12 Force max component initial, final = 0.483409 1.67304e-12 Final line search alpha, max atom move = 1 1.67304e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.719 | 34.719 | 34.719 | 0.0 | 91.62 Neigh | 0.81105 | 0.81105 | 0.81105 | 0.0 | 2.14 Comm | 0.60162 | 0.60162 | 0.60162 | 0.0 | 1.59 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.00 Modify | 0.084191 | 0.084191 | 0.084191 | 0.0 | 0.22 Other | | 1.676 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1937379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937379 -211.93325 -211.93325 -30.833898 66.369098 15.60289 -174.47368 -211.93325 0 1937400 -211.93527 -211.93527 5.3103252 39.787913 -25.534473 1.6775355 -211.93527 0 1937500 -211.93563 -211.93563 -0.34206541 0.069831301 -0.60924307 -0.48678445 -211.93563 0 1937600 -211.93565 -211.93565 0.1580903 1.351279 -1.5871173 0.71010924 -211.93565 0 1937700 -211.93565 -211.93565 0.0091208553 0.017035805 0.17294651 -0.16261975 -211.93565 0 1937800 -211.93565 -211.93565 0.06565549 -0.056417764 0.094916201 0.15846803 -211.93565 0 1937900 -211.93565 -211.93565 0.022753413 0.035157362 -0.010262019 0.043364896 -211.93565 0 1938000 -211.93565 -211.93565 -0.0022228656 -0.016346103 0.025811124 -0.016133618 -211.93565 0 1938100 -211.93565 -211.93565 -0.010603488 0.0030671417 0.053824289 -0.088701893 -211.93565 0 1938200 -211.93565 -211.93565 -0.01062815 -0.018252115 -0.0021288205 -0.011503513 -211.93565 0 1938300 -211.93565 -211.93565 -0.0027868653 -0.0022204481 -0.0022320049 -0.003908143 -211.93565 0 1938357 -211.93565 -211.93565 -0.00021970468 0.00037022331 -0.0010178899 -1.1447416e-05 -211.93565 0 Loop time of 30.6824 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.933252774 -211.935652312 -211.935652312 Force two-norm initial, final = 0.598491 5.21587e-06 Force max component initial, final = 0.547415 3.19301e-06 Final line search alpha, max atom move = 1 3.19301e-06 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.769 | 27.769 | 27.769 | 0.0 | 90.50 Neigh | 1.0276 | 1.0276 | 1.0276 | 0.0 | 3.35 Comm | 0.48314 | 0.48314 | 0.48314 | 0.0 | 1.57 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.01 Other | | 1.4 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1938357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938357 -212.01211 -212.01211 -32.420704 68.431562 21.117496 -186.81117 -212.01211 0 1938400 -212.01472 -212.01472 3.2489099 4.6737735 4.7831063 0.28984983 -212.01472 0 1938500 -212.01495 -212.01495 -0.25780397 -2.8174945 -3.9791708 6.0232534 -212.01495 0 1938600 -212.01499 -212.01499 0.90553677 1.551534 0.41831424 0.74676205 -212.01499 0 1938700 -212.015 -212.015 0.30015383 0.84964555 0.73693434 -0.68611841 -212.015 0 1938800 -212.015 -212.015 -0.16094412 0.18129791 -0.011742235 -0.65238803 -212.015 0 1938900 -212.015 -212.015 -0.13988187 0.094067866 -0.36674999 -0.1469635 -212.015 0 1939000 -212.015 -212.015 -0.1128365 -0.014628771 -0.21342505 -0.11045569 -212.015 0 1939100 -212.01501 -212.01501 0.062282324 0.063728219 0.049378397 0.073740356 -212.01501 0 1939200 -212.01501 -212.01501 0.00073218695 -0.0028746786 -0.00075164427 0.0058228837 -212.01501 0 1939300 -212.01501 -212.01501 2.8023652e-05 7.7869548e-05 3.7773413e-05 -3.1572005e-05 -212.01501 0 1939400 -212.01501 -212.01501 6.3673348e-08 2.8974801e-07 3.137974e-08 -1.3010771e-07 -212.01501 0 1939465 -212.01501 -212.01501 -7.2854301e-09 1.4699031e-08 -2.9481839e-08 -7.0734824e-09 -212.01501 0 Loop time of 35.3891 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 = -212.012114434 -212.015005118 -212.015005118 Force two-norm initial, final = 0.639545 3.49796e-10 Force max component initial, final = 0.585971 9.24552e-11 Final line search alpha, max atom move = 1 9.24552e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.916 | 31.916 | 31.916 | 0.0 | 90.19 Neigh | 1.3815 | 1.3815 | 1.3815 | 0.0 | 3.90 Comm | 0.55816 | 0.55816 | 0.55816 | 0.0 | 1.58 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.022815 | 0.022815 | 0.022815 | 0.0 | 0.06 Other | | 1.51 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 194 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 : 1939465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939465 -212.0957 -212.0957 -32.817256 66.207965 29.167125 -193.82686 -212.0957 0 1939500 -212.09846 -212.09846 -4.2912944 -21.884239 6.510057 2.5002986 -212.09846 0 1939600 -212.09886 -212.09886 -3.4608877 -26.768139 7.6200841 8.7653916 -212.09886 0 1939700 -212.09892 -212.09892 0.43537376 0.42616589 0.3243483 0.5556071 -212.09892 0 1939800 -212.09892 -212.09892 0.067223087 0.0223055 0.0076905915 0.17167317 -212.09892 0 1939900 -212.09892 -212.09892 -0.25912099 -0.13020473 -0.3911115 -0.25604675 -212.09892 0 1940000 -212.09892 -212.09892 -5.6736351e-05 0.00050392349 0.00078900578 -0.0014631383 -212.09892 0 1940100 -212.09892 -212.09892 -0.00072558346 -0.00040855365 -0.0022356897 0.00046749296 -212.09892 0 1940200 -212.09892 -212.09892 -2.0130246e-07 -3.7911719e-08 -3.3495635e-07 -2.310393e-07 -212.09892 0 1940300 -212.09892 -212.09892 -4.2034059e-08 -5.191514e-08 -6.1067841e-08 -1.3119194e-08 -212.09892 0 1940400 -212.09892 -212.09892 -8.4795365e-10 -2.5928382e-09 -5.8536991e-10 6.3434717e-10 -212.09892 0 1940464 -212.09892 -212.09892 1.5794413e-09 -1.6849759e-10 1.5581845e-09 3.3486371e-09 -212.09892 0 Loop time of 31.4599 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.095695865 -212.098919151 -212.098919151 Force two-norm initial, final = 0.661558 1.49112e-11 Force max component initial, final = 0.60781 1.05033e-11 Final line search alpha, max atom move = 1 1.05033e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.585 | 28.585 | 28.585 | 0.0 | 90.86 Neigh | 1.0203 | 1.0203 | 1.0203 | 0.0 | 3.24 Comm | 0.41362 | 0.41362 | 0.41362 | 0.0 | 1.31 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0022316 | 0.0022316 | 0.0022316 | 0.0 | 0.01 Other | | 1.438 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1940464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940464 -212.18076 -212.18076 -32.186319 59.318203 37.204632 -193.08179 -212.18076 0 1940500 -212.18355 -212.18355 7.4405718 -10.15941 26.867427 5.6136989 -212.18355 0 1940600 -212.18404 -212.18404 1.3567252 5.4873024 4.5196155 -5.9367423 -212.18404 0 1940700 -212.18406 -212.18406 1.3805295 0.74868149 0.25170159 3.1412054 -212.18406 0 1940800 -212.18407 -212.18407 0.11128881 0.56858515 -0.30377692 0.069058182 -212.18407 0 1940900 -212.18407 -212.18407 -0.05384144 -0.36806196 -0.10483749 0.31137512 -212.18407 0 1941000 -212.18407 -212.18407 0.072247017 0.069567785 0.12704904 0.020124231 -212.18407 0 1941100 -212.18407 -212.18407 0.023580396 0.063040677 0.019012087 -0.011311576 -212.18407 0 1941200 -212.18407 -212.18407 0.02028545 0.024495017 0.016848363 0.01951297 -212.18407 0 1941300 -212.18407 -212.18407 0.00014769852 0.00035125418 0.00033841342 -0.00024657205 -212.18407 0 1941400 -212.18407 -212.18407 -6.9453885e-06 -9.9696686e-06 -6.9549056e-05 5.8682559e-05 -212.18407 0 1941472 -212.18407 -212.18407 1.925083e-06 8.4920604e-07 3.5957725e-06 1.3302705e-06 -212.18407 0 Loop time of 31.7449 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.180764869 -212.184068211 -212.184068211 Force two-norm initial, final = 0.657 2.68592e-08 Force max component initial, final = 0.605302 1.12695e-08 Final line search alpha, max atom move = 1 1.12695e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.68 | 28.68 | 28.68 | 0.0 | 90.34 Neigh | 1.2456 | 1.2456 | 1.2456 | 0.0 | 3.92 Comm | 0.52785 | 0.52785 | 0.52785 | 0.0 | 1.66 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.01 Other | | 1.289 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1941472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941472 -212.26345 -212.26345 -31.129681 46.473477 43.916385 -183.7789 -212.26345 0 1941500 -212.26616 -212.26616 24.636595 11.308344 16.59672 46.00472 -212.26616 0 1941600 -212.26658 -212.26658 0.20226282 0.092585216 -0.17128572 0.68548896 -212.26658 0 1941700 -212.2666 -212.2666 0.16511813 0.2477646 0.38902417 -0.14143438 -212.2666 0 1941800 -212.2666 -212.2666 0.079940322 -0.25765642 0.044484617 0.45299277 -212.2666 0 1941900 -212.2666 -212.2666 -0.033100296 -0.035083108 -0.098296832 0.034079053 -212.2666 0 1942000 -212.2666 -212.2666 -0.096363196 -0.051077303 -0.076271665 -0.16174062 -212.2666 0 1942100 -212.2666 -212.2666 -0.078049592 -0.035163403 -0.061926464 -0.13705891 -212.2666 0 1942200 -212.2666 -212.2666 -0.010745772 -0.0088569005 -0.014632977 -0.0087474376 -212.2666 0 1942300 -212.2666 -212.2666 0.012471507 0.015085981 0.011853865 0.010474675 -212.2666 0 1942400 -212.2666 -212.2666 2.6101027e-06 -6.8399766e-06 -7.5058975e-06 2.2176182e-05 -212.2666 0 1942500 -212.2666 -212.2666 1.2971297e-05 1.2608002e-05 1.5496766e-05 1.0809123e-05 -212.2666 0 1942600 -212.2666 -212.2666 -1.7614675e-08 -2.0562739e-09 -6.1310788e-08 1.0523036e-08 -212.2666 0 1942629 -212.2666 -212.2666 -8.0882878e-09 -7.6120559e-09 -5.3678815e-09 -1.1284926e-08 -212.2666 0 Loop time of 35.9179 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.263453759 -212.266601388 -212.266601388 Force two-norm initial, final = 0.622785 5.34162e-11 Force max component initial, final = 0.575984 3.5378e-11 Final line search alpha, max atom move = 1 3.5378e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.119 | 33.119 | 33.119 | 0.0 | 92.21 Neigh | 0.79357 | 0.79357 | 0.79357 | 0.0 | 2.21 Comm | 0.59742 | 0.59742 | 0.59742 | 0.0 | 1.66 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0025711 | 0.0025711 | 0.0025711 | 0.0 | 0.01 Other | | 1.405 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1942629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942629 -212.3397 -212.3397 -26.93378 30.203674 54.748331 -165.75334 -212.3397 0 1942700 -212.34217 -212.34217 -9.01818 11.578493 -17.620259 -21.012774 -212.34217 0 1942800 -212.34233 -212.34233 4.1421291 3.4636192 11.143448 -2.1806797 -212.34233 0 1942900 -212.34235 -212.34235 0.066963875 0.21003092 0.095177551 -0.10431685 -212.34235 0 1943000 -212.34235 -212.34235 0.044589663 0.048594679 0.046705957 0.038468352 -212.34235 0 1943100 -212.34235 -212.34235 0.013383448 0.024196229 0.0072513122 0.008702803 -212.34235 0 1943200 -212.34235 -212.34235 9.8039171e-06 5.8240412e-06 -3.0179671e-05 5.3767381e-05 -212.34235 0 1943300 -212.34235 -212.34235 1.7993361e-06 -1.4101634e-06 -1.7956292e-06 8.6038008e-06 -212.34235 0 1943400 -212.34235 -212.34235 8.6887788e-07 2.1263891e-06 1.4571384e-07 3.3453072e-07 -212.34235 0 1943441 -212.34235 -212.34235 3.3937329e-08 1.3307578e-09 6.0186812e-08 4.0294418e-08 -212.34235 0 Loop time of 26.0233 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.339700798 -212.342346974 -212.342346974 Force two-norm initial, final = 0.566954 2.31125e-10 Force max component initial, final = 0.519356 1.88521e-10 Final line search alpha, max atom move = 1 1.88521e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.013 | 23.013 | 23.013 | 0.0 | 88.43 Neigh | 1.3516 | 1.3516 | 1.3516 | 0.0 | 5.19 Comm | 0.42377 | 0.42377 | 0.42377 | 0.0 | 1.63 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.01 Other | | 1.233 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 176 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 : 1943441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943441 -212.40521 -212.40521 -23.853827 8.2175631 63.494695 -143.27374 -212.40521 0 1943500 -212.40696 -212.40696 2.8867079 9.7952846 0.62124435 -1.7564052 -212.40696 0 1943600 -212.40716 -212.40716 3.3645497 -0.67449387 3.2416435 7.5264996 -212.40716 0 1943700 -212.4072 -212.4072 -0.45287015 -0.1357228 0.35174116 -1.5746288 -212.4072 0 1943800 -212.4072 -212.4072 0.42411361 0.51111281 0.16849487 0.59273314 -212.4072 0 1943900 -212.4072 -212.4072 -0.0016384644 -0.0018365401 -0.0034381882 0.00035933511 -212.4072 0 1943962 -212.4072 -212.4072 0.00024774216 0.0011499258 0.00034353249 -0.00075023179 -212.4072 0 Loop time of 17.9377 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.405213606 -212.407196559 -212.407196559 Force two-norm initial, final = 0.501449 4.45787e-06 Force max component initial, final = 0.448824 3.60142e-06 Final line search alpha, max atom move = 1 3.60142e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 81.81 Neigh | 1.9472 | 1.9472 | 1.9472 | 0.0 | 10.86 Comm | 0.41455 | 0.41455 | 0.41455 | 0.0 | 2.31 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.01 Other | | 0.8997 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 231 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943962 -212.45657 -212.45657 -15.640934 -13.0521 69.94713 -103.81783 -212.45657 0 1944000 -212.45767 -212.45767 -2.7688097 -3.7476407 6.3164881 -10.875276 -212.45767 0 1944100 -212.45773 -212.45773 -1.9449715 -1.6801729 -2.2134068 -1.9413347 -212.45773 0 1944200 -212.45774 -212.45774 0.042272124 0.079025307 0.048205126 -0.00041406064 -212.45774 0 1944300 -212.45774 -212.45774 0.11660419 0.046590131 0.12249595 0.18072648 -212.45774 0 1944400 -212.45774 -212.45774 0.010153321 0.087949613 0.0085197628 -0.066009412 -212.45774 0 1944500 -212.45774 -212.45774 0.011923606 0.023910224 0.0090311914 0.0028294035 -212.45774 0 1944600 -212.45774 -212.45774 0.0063425627 0.0056628477 0.0042257511 0.0091390893 -212.45774 0 1944700 -212.45774 -212.45774 0.00033947577 0.001238073 -0.0010906715 0.0008710258 -212.45774 0 1944800 -212.45774 -212.45774 6.6064117e-09 -1.2656805e-07 3.0064603e-07 -1.5425875e-07 -212.45774 0 1944900 -212.45774 -212.45774 -1.0081945e-09 8.2571178e-08 -6.4493156e-08 -2.1102605e-08 -212.45774 0 1945000 -212.45774 -212.45774 1.8285152e-10 -2.5219692e-09 -1.0082994e-09 4.0788232e-09 -212.45774 0 1945100 -212.45774 -212.45774 3.277211e-09 8.9845195e-09 -2.5930558e-09 3.4401694e-09 -212.45774 0 1945181 -212.45774 -212.45774 -1.231017e-10 -7.1011671e-10 2.6320074e-10 7.7610865e-11 -212.45774 0 Loop time of 37.3017 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 = -212.45656828 -212.457737233 -212.457737233 Force two-norm initial, final = 0.401661 3.11788e-12 Force max component initial, final = 0.325164 2.22398e-12 Final line search alpha, max atom move = 1 2.22398e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.507 | 34.507 | 34.507 | 0.0 | 92.51 Neigh | 0.29582 | 0.29582 | 0.29582 | 0.0 | 0.79 Comm | 0.61731 | 0.61731 | 0.61731 | 0.0 | 1.65 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.043552 | 0.043552 | 0.043552 | 0.0 | 0.12 Other | | 1.838 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1945181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945181 -212.49128 -212.49128 -11.57698 -39.218189 78.810576 -74.323326 -212.49128 0 1945200 -212.49176 -212.49176 -1.3930504 -0.94239229 2.2529932 -5.4897521 -212.49176 0 1945300 -212.49186 -212.49186 0.76957041 2.2243027 1.4663398 -1.3819314 -212.49186 0 1945400 -212.49187 -212.49187 -0.050060823 0.0023305993 -0.04361529 -0.10889778 -212.49187 0 1945500 -212.49187 -212.49187 -0.070498222 -0.020451625 -0.13052227 -0.060520777 -212.49187 0 1945600 -212.49187 -212.49187 0.01527248 0.0088168384 0.016974206 0.020026395 -212.49187 0 1945700 -212.49187 -212.49187 0.0041517299 0.0013787446 0.01964538 -0.0085689348 -212.49187 0 1945800 -212.49187 -212.49187 -0.011286366 -0.0067445811 -0.0024121836 -0.024702333 -212.49187 0 1945900 -212.49187 -212.49187 -0.017809844 -0.015901184 -0.013829773 -0.023698575 -212.49187 0 1946000 -212.49187 -212.49187 9.914948e-05 0.00070873516 0.00028798906 -0.00069927578 -212.49187 0 1946089 -212.49187 -212.49187 -7.435033e-07 -6.6494409e-07 -4.8853869e-07 -1.0770271e-06 -212.49187 0 Loop time of 28.1016 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 = -212.491279504 -212.491874346 -212.491874346 Force two-norm initial, final = 0.364595 4.57758e-09 Force max component initial, final = 0.246813 3.37346e-09 Final line search alpha, max atom move = 1 3.37346e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.847 | 25.847 | 25.847 | 0.0 | 91.98 Neigh | 0.49167 | 0.49167 | 0.49167 | 0.0 | 1.75 Comm | 0.469 | 0.469 | 0.469 | 0.0 | 1.67 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.01 Other | | 1.292 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1946089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946089 -212.50903 -212.50903 -1.4984935 -55.668734 83.830257 -32.657004 -212.50903 0 1946100 -212.50919 -212.50919 -0.66561536 9.3551904 1.240373 -12.592409 -212.50919 0 1946200 -212.50923 -212.50923 1.0730833 1.6696846 1.326168 0.2233974 -212.50923 0 1946300 -212.50923 -212.50923 0.0063249329 0.01387512 -0.003681709 0.008781388 -212.50923 0 1946400 -212.50923 -212.50923 0.00030771325 0.0010247233 -3.6991036e-05 -6.459255e-05 -212.50923 0 1946500 -212.50923 -212.50923 -8.7639775e-06 -8.6609167e-06 -9.020683e-06 -8.6103328e-06 -212.50923 0 1946600 -212.50923 -212.50923 3.7594488e-08 6.5964238e-08 1.3063227e-08 3.3756e-08 -212.50923 0 1946700 -212.50923 -212.50923 -1.7936142e-09 -2.6256948e-09 -3.2621239e-09 5.0697621e-10 -212.50923 0 1946800 -212.50923 -212.50923 1.0621779e-09 1.2181959e-09 2.1219586e-09 -1.5362076e-10 -212.50923 0 1946849 -212.50923 -212.50923 4.6679897e-10 2.3464233e-10 1.2229162e-09 -5.7161662e-11 -212.50923 0 Loop time of 23.5276 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.509031859 -212.5092315 -212.5092315 Force two-norm initial, final = 0.33238 4.20482e-12 Force max component initial, final = 0.262513 3.82814e-12 Final line search alpha, max atom move = 1 3.82814e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.522 | 21.522 | 21.522 | 0.0 | 91.48 Neigh | 0.45116 | 0.45116 | 0.45116 | 0.0 | 1.92 Comm | 0.46339 | 0.46339 | 0.46339 | 0.0 | 1.97 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.01 Other | | 1.089 | | | 4.63 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 = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946849 -212.51113 -212.51113 -0.064937674 -78.914157 82.423047 -3.703703 -212.51113 0 1946900 -212.51123 -212.51123 0.017026005 -0.016056212 -0.048552441 0.11568667 -212.51123 0 1947000 -212.51123 -212.51123 0.1215048 0.056543096 0.40820643 -0.10023513 -212.51123 0 1947100 -212.51123 -212.51123 0.064099076 -0.0079968861 0.097077684 0.10321643 -212.51123 0 1947200 -212.51123 -212.51123 0.0090805049 0.020232041 0.0076187619 -0.00060928881 -212.51123 0 1947250 -212.51123 -212.51123 -0.0024979668 -0.0027198801 -0.0026431685 -0.0021308517 -212.51123 0 Loop time of 12.1622 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.511126604 -212.511227476 -212.511227476 Force two-norm initial, final = 0.357581 1.43344e-05 Force max component initial, final = 0.258104 8.52024e-06 Final line search alpha, max atom move = 1 8.52024e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.483 | 11.483 | 11.483 | 0.0 | 94.42 Neigh | 0.04644 | 0.04644 | 0.04644 | 0.0 | 0.38 Comm | 0.12121 | 0.12121 | 0.12121 | 0.0 | 1.00 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.01 Other | | 0.5101 | | | 4.19 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 = 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 : 1947250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947250 -212.50049 -212.50049 1.1203497 -95.332957 78.480462 20.213544 -212.50049 0 1947300 -212.50065 -212.50065 -0.43066618 -1.1485486 -2.1994896 2.0560396 -212.50065 0 1947400 -212.50065 -212.50065 -0.086032575 -0.36120282 -0.14915744 0.25226254 -212.50065 0 1947500 -212.50065 -212.50065 0.027194642 0.0020899045 -0.066128769 0.14562279 -212.50065 0 1947600 -212.50065 -212.50065 0.034841969 0.032018424 0.039263214 0.033244268 -212.50065 0 1947700 -212.50065 -212.50065 0.00081837014 0.0012262488 1.1129824e-05 0.0012177318 -212.50065 0 1947758 -212.50065 -212.50065 0.00025138697 0.00043374751 -2.041211e-05 0.0003408255 -212.50065 0 Loop time of 15.5118 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.500491921 -212.500647571 -212.500647571 Force two-norm initial, final = 0.392177 1.74767e-06 Force max component initial, final = 0.298531 1.35884e-06 Final line search alpha, max atom move = 1 1.35884e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 92.43 Neigh | 0.17172 | 0.17172 | 0.17172 | 0.0 | 1.11 Comm | 0.36259 | 0.36259 | 0.36259 | 0.0 | 2.34 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.01 Other | | 0.6378 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947758 -212.50898 -212.50898 -3.1959007 -0.2785861 8.2969943 -17.60611 -212.50898 0 1947800 -212.50901 -212.50901 0.37276912 0.9107315 0.19485121 0.012724645 -212.50901 0 1947900 -212.50901 -212.50901 0.058276738 0.025420714 0.092700822 0.056708677 -212.50901 0 1948000 -212.50901 -212.50901 0.066303118 0.20298672 -0.042861841 0.038784477 -212.50901 0 1948100 -212.50901 -212.50901 0.031712243 0.004958741 0.058665522 0.031512466 -212.50901 0 1948200 -212.50901 -212.50901 2.9870082e-05 -0.00029869271 0.00045906608 -7.0763124e-05 -212.50901 0 1948300 -212.50901 -212.50901 1.5596619e-06 1.1383428e-06 8.9669391e-07 2.6439491e-06 -212.50901 0 1948365 -212.50901 -212.50901 3.4769921e-08 3.314168e-08 3.2285077e-08 3.8883005e-08 -212.50901 0 Loop time of 18.4935 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 = -212.508979802 -212.509012199 -212.509012199 Force two-norm initial, final = 0.0622838 2.48054e-10 Force max component initial, final = 0.0551331 1.21765e-10 Final line search alpha, max atom move = 1 1.21765e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.284 | 17.284 | 17.284 | 0.0 | 93.46 Neigh | 0.077118 | 0.077118 | 0.077118 | 0.0 | 0.42 Comm | 0.22728 | 0.22728 | 0.22728 | 0.0 | 1.23 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.01 Other | | 0.9036 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 : 1948365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948365 -212.49079 -212.49079 3.890154 -100.58322 75.244111 37.009568 -212.49079 0 1948400 -212.49103 -212.49103 -2.9998143 -5.8490023 0.46602225 -3.616463 -212.49103 0 1948500 -212.49104 -212.49104 0.8799949 0.70748835 -0.28181696 2.2143133 -212.49104 0 1948600 -212.49104 -212.49104 -0.060542205 0.093333919 -0.14678753 -0.12817301 -212.49104 0 1948700 -212.49104 -212.49104 -0.077623353 -0.21903892 0.12532526 -0.1391564 -212.49104 0 1948796 -212.49104 -212.49104 -0.011784531 -0.022986331 0.0047278265 -0.017095089 -212.49104 0 Loop time of 13.3232 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.490788429 -212.491037581 -212.491037581 Force two-norm initial, final = 0.411007 9.59932e-05 Force max component initial, final = 0.314968 7.20125e-05 Final line search alpha, max atom move = 1 7.20125e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.34 | 12.34 | 12.34 | 0.0 | 92.62 Neigh | 0.26095 | 0.26095 | 0.26095 | 0.0 | 1.96 Comm | 0.17528 | 0.17528 | 0.17528 | 0.0 | 1.32 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.01 Other | | 0.546 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1948796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948796 -212.46802 -212.46802 6.6293414 -95.801002 68.145051 47.543975 -212.46802 0 1948800 -212.4682 -212.4682 0.10257276 -56.872711 1.2140419 55.966387 -212.4682 0 1948900 -212.46834 -212.46834 0.10547908 2.2799345 0.047889728 -2.011387 -212.46834 0 1949000 -212.46834 -212.46834 -0.73831599 -0.74097785 -0.81440282 -0.65956729 -212.46834 0 1949100 -212.46834 -212.46834 0.14621948 0.2309516 0.11803115 0.089675688 -212.46834 0 1949200 -212.46834 -212.46834 -0.045270568 -0.030610644 -0.098133516 -0.0070675445 -212.46834 0 1949300 -212.46834 -212.46834 -0.00045665848 -0.008308922 0.00068432035 0.0062546262 -212.46834 0 1949400 -212.46834 -212.46834 0.00099540779 0.0012667664 0.00070600724 0.0010134497 -212.46834 0 1949500 -212.46834 -212.46834 -0.0031408538 0.0012546166 -0.006213276 -0.0044639019 -212.46834 0 1949600 -212.46834 -212.46834 1.0875333e-07 -2.1804747e-06 -1.2679274e-06 3.7746621e-06 -212.46834 0 1949677 -212.46834 -212.46834 -1.9750934e-07 -3.5866013e-07 -8.4326959e-08 -1.4954094e-07 -212.46834 0 Loop time of 27.4969 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 = -212.468022332 -212.468343333 -212.468343333 Force two-norm initial, final = 0.398694 1.24676e-09 Force max component initial, final = 0.3 1.12364e-09 Final line search alpha, max atom move = 1 1.12364e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.112 | 25.112 | 25.112 | 0.0 | 91.33 Neigh | 0.69449 | 0.69449 | 0.69449 | 0.0 | 2.53 Comm | 0.3705 | 0.3705 | 0.3705 | 0.0 | 1.35 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.02287 | 0.02287 | 0.02287 | 0.0 | 0.08 Other | | 1.296 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1949677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949677 -212.44436 -212.44436 8.5616919 -81.542003 57.83033 49.396749 -212.44436 0 1949700 -212.44465 -212.44465 -0.81875076 -1.0433614 -0.73031896 -0.68257196 -212.44465 0 1949800 -212.44467 -212.44467 -0.110257 -0.25397732 -0.10316901 0.026375325 -212.44467 0 1949900 -212.44468 -212.44468 -0.072335876 -0.15893414 0.13911937 -0.19719286 -212.44468 0 1950000 -212.44468 -212.44468 0.00052780251 -0.080052587 0.0089705913 0.072665403 -212.44468 0 1950100 -212.44468 -212.44468 0.0082600517 0.01097668 0.0075976099 0.0062058655 -212.44468 0 1950200 -212.44468 -212.44468 9.5354076e-05 0.00012865585 -1.4160971e-05 0.00017156735 -212.44468 0 1950300 -212.44468 -212.44468 1.2649723e-05 7.8517399e-05 -2.8997981e-05 -1.1570248e-05 -212.44468 0 1950400 -212.44468 -212.44468 7.9621622e-06 7.0419096e-06 1.0997936e-05 5.846641e-06 -212.44468 0 1950421 -212.44468 -212.44468 -1.5856553e-06 5.6907379e-07 3.5525625e-08 -5.3615653e-06 -212.44468 0 Loop time of 23.0922 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 = -212.444359692 -212.444675517 -212.444675517 Force two-norm initial, final = 0.351177 1.7195e-08 Force max component initial, final = 0.255358 1.67889e-08 Final line search alpha, max atom move = 1 1.67889e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.359 | 21.359 | 21.359 | 0.0 | 92.49 Neigh | 0.24045 | 0.24045 | 0.24045 | 0.0 | 1.04 Comm | 0.39725 | 0.39725 | 0.39725 | 0.0 | 1.72 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.022383 | 0.022383 | 0.022383 | 0.0 | 0.10 Other | | 1.073 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1950421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950421 -212.4228 -212.4228 7.3436515 -70.320152 46.039339 46.311768 -212.4228 0 1950500 -212.42306 -212.42306 -0.99063557 -0.0011840575 -2.3182019 -0.65252075 -212.42306 0 1950600 -212.42306 -212.42306 0.21621069 0.07098082 0.052511625 0.52513964 -212.42306 0 1950700 -212.42306 -212.42306 0.0077718603 -0.03802187 0.0217073 0.03963015 -212.42306 0 1950800 -212.42306 -212.42306 0.056238685 0.0099420485 0.074069089 0.084704918 -212.42306 0 1950900 -212.42306 -212.42306 -0.00040192787 0.00050245755 -0.00087073851 -0.00083750266 -212.42306 0 1951000 -212.42306 -212.42306 -8.5662966e-05 -0.00010640361 -6.7242901e-05 -8.3342392e-05 -212.42306 0 1951100 -212.42306 -212.42306 3.3477115e-08 -4.2322326e-07 -1.0200606e-06 1.5437152e-06 -212.42306 0 1951200 -212.42306 -212.42306 -3.9753685e-09 2.6718766e-08 -5.3022041e-09 -3.3342667e-08 -212.42306 0 1951209 -212.42306 -212.42306 -7.5824461e-10 2.6863346e-09 -1.8718631e-09 -3.0892053e-09 -212.42306 0 Loop time of 24.3604 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.422804208 -212.423061681 -212.423061681 Force two-norm initial, final = 0.30244 3.34825e-11 Force max component initial, final = 0.220227 9.67386e-12 Final line search alpha, max atom move = 1 9.67386e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.386 | 22.386 | 22.386 | 0.0 | 91.89 Neigh | 0.48799 | 0.48799 | 0.48799 | 0.0 | 2.00 Comm | 0.3757 | 0.3757 | 0.3757 | 0.0 | 1.54 Output | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.07 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.09 Other | | 1.072 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1951209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951209 -212.40586 -212.40586 4.6275527 -51.970544 32.054951 33.798251 -212.40586 0 1951300 -212.40601 -212.40601 -0.048658903 -0.20189817 0.18244997 -0.12652851 -212.40601 0 1951400 -212.40601 -212.40601 0.24793967 0.27860693 0.13556288 0.32964919 -212.40601 0 1951500 -212.40601 -212.40601 0.034321094 0.0038222859 0.10509607 -0.0059550756 -212.40601 0 1951600 -212.40601 -212.40601 0.00053434517 0.003059132 0.0011858833 -0.0026419798 -212.40601 0 1951700 -212.40601 -212.40601 1.7133576e-06 -1.669667e-07 3.8362264e-06 1.4708132e-06 -212.40601 0 1951800 -212.40601 -212.40601 2.1331911e-07 -1.5124247e-06 4.3696396e-06 -2.2172575e-06 -212.40601 0 1951900 -212.40601 -212.40601 2.0711974e-08 5.2770519e-08 9.6921517e-09 -3.2674792e-10 -212.40601 0 1951989 -212.40601 -212.40601 -1.1640925e-09 -2.266534e-10 -5.13007e-10 -2.752617e-09 -212.40601 0 Loop time of 24.0743 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.405858385 -212.406007913 -212.406007913 Force two-norm initial, final = 0.220202 1.21575e-11 Force max component initial, final = 0.162768 8.62044e-12 Final line search alpha, max atom move = 1 8.62044e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.175 | 22.175 | 22.175 | 0.0 | 92.11 Neigh | 0.42418 | 0.42418 | 0.42418 | 0.0 | 1.76 Comm | 0.28004 | 0.28004 | 0.28004 | 0.0 | 1.16 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.09 Other | | 1.173 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1951989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951989 -212.39524 -212.39524 4.6278787 -27.571612 19.925812 21.529436 -212.39524 0 1952000 -212.39529 -212.39529 0.74333113 0.75910893 -1.257484 2.7283684 -212.39529 0 1952100 -212.3953 -212.3953 -0.4262936 -0.4573242 -0.50081713 -0.32073946 -212.3953 0 1952200 -212.3953 -212.3953 -0.049686726 0.022233547 -0.12273154 -0.048562181 -212.3953 0 1952300 -212.3953 -212.3953 -0.026129517 0.0058083927 -0.020714324 -0.06348262 -212.3953 0 1952400 -212.3953 -212.3953 0.024643029 0.020166154 0.02829216 0.025470772 -212.3953 0 1952500 -212.3953 -212.3953 1.8089642e-05 0.0010094233 -6.1075605e-05 -0.00089407876 -212.3953 0 1952600 -212.3953 -212.3953 -1.4500864e-07 -8.9123236e-07 -8.1348828e-07 1.2696947e-06 -212.3953 0 1952666 -212.3953 -212.3953 -1.8689552e-06 -2.3708427e-06 -1.8002259e-06 -1.4357971e-06 -212.3953 0 Loop time of 20.8674 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 = -212.395243362 -212.395301633 -212.395301633 Force two-norm initial, final = 0.127237 1.03985e-08 Force max component initial, final = 0.0863551 7.42655e-09 Final line search alpha, max atom move = 1 7.42655e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.387 | 19.387 | 19.387 | 0.0 | 92.91 Neigh | 0.072671 | 0.072671 | 0.072671 | 0.0 | 0.35 Comm | 0.38189 | 0.38189 | 0.38189 | 0.0 | 1.83 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.01 Other | | 1.024 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1952666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952666 -212.39209 -212.39209 0.15335704 -6.2623085 3.8793906 2.8429891 -212.39209 0 1952700 -212.3921 -212.3921 -0.29237838 -0.1335937 -0.17644772 -0.56709371 -212.3921 0 1952800 -212.3921 -212.3921 0.0234396 0.027942566 0.033728081 0.0086481512 -212.3921 0 1952900 -212.3921 -212.3921 0.0033374964 0.002741479 0.0032613845 0.0040096258 -212.3921 0 1953000 -212.3921 -212.3921 0.0023888522 0.002724329 0.0014427855 0.0029994422 -212.3921 0 1953057 -212.3921 -212.3921 -4.1289274e-07 -2.5147383e-05 -9.9528828e-06 3.3861588e-05 -212.3921 0 Loop time of 11.9806 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.392092238 -212.39209824 -212.39209824 Force two-norm initial, final = 0.0254679 6.34383e-07 Force max component initial, final = 0.0196143 1.16121e-07 Final line search alpha, max atom move = 1 1.16121e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 93.79 Neigh | 0.0057936 | 0.0057936 | 0.0057936 | 0.0 | 0.05 Comm | 0.2107 | 0.2107 | 0.2107 | 0.0 | 1.76 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.01 Other | | 0.526 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 1953057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953057 -212.39667 -212.39667 -2.0695123 10.056964 -8.2647915 -8.0007092 -212.39667 0 1953100 -212.39668 -212.39668 -0.034358379 -0.19397211 0.064347075 0.026549904 -212.39668 0 1953200 -212.39668 -212.39668 0.0091975651 -0.031321631 0.019331222 0.039583104 -212.39668 0 1953300 -212.39668 -212.39668 0.023051195 0.018394937 0.037043088 0.013715561 -212.39668 0 1953400 -212.39668 -212.39668 0.0031964305 0.004020799 0.0013042773 0.0042642153 -212.39668 0 1953500 -212.39668 -212.39668 -2.4421781e-08 1.8418148e-06 3.8875892e-06 -5.8026693e-06 -212.39668 0 1953600 -212.39668 -212.39668 -6.4056767e-08 -5.4152153e-08 -7.122635e-08 -6.6791799e-08 -212.39668 0 1953700 -212.39668 -212.39668 2.2752817e-08 3.0112674e-08 1.7623281e-08 2.0522497e-08 -212.39668 0 1953800 -212.39668 -212.39668 1.3581068e-09 9.5555374e-10 1.4036163e-09 1.7151502e-09 -212.39668 0 1953813 -212.39668 -212.39668 2.7685776e-10 8.7138008e-13 8.942274e-11 7.4027917e-10 -212.39668 0 Loop time of 23.191 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396667963 -212.396678598 -212.396678598 Force two-norm initial, final = 0.0484256 5.19259e-12 Force max component initial, final = 0.0314998 2.31868e-12 Final line search alpha, max atom move = 1 2.31868e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.775 | 21.775 | 21.775 | 0.0 | 93.89 Neigh | 0.072841 | 0.072841 | 0.072841 | 0.0 | 0.31 Comm | 0.2365 | 0.2365 | 0.2365 | 0.0 | 1.02 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.01 Other | | 1.104 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953813 -212.40853 -212.40853 -4.4414356 31.375473 -22.163087 -22.536693 -212.40853 0 1953900 -212.4086 -212.4086 -0.55591453 -1.338255 -0.18007285 -0.14941572 -212.4086 0 1954000 -212.4086 -212.4086 -0.11161036 -0.080116875 -0.031023605 -0.2236906 -212.4086 0 1954100 -212.4086 -212.4086 -0.076378627 0.11070125 -0.15521658 -0.18462056 -212.4086 0 1954200 -212.4086 -212.4086 0.045120406 -0.052922325 0.19055211 -0.0022685679 -212.4086 0 1954300 -212.4086 -212.4086 -0.00061812828 -0.0063571203 0.0038901558 0.00061257965 -212.4086 0 1954400 -212.4086 -212.4086 -7.8312728e-06 -1.2442897e-05 -4.4499878e-06 -6.6009339e-06 -212.4086 0 1954455 -212.4086 -212.4086 4.0057165e-05 2.5379344e-05 3.5222393e-05 5.9569759e-05 -212.4086 0 Loop time of 19.8036 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.408530374 -212.408597262 -212.408597262 Force two-norm initial, final = 0.140665 2.31316e-07 Force max component initial, final = 0.0982711 1.86585e-07 Final line search alpha, max atom move = 1 1.86585e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.558 | 18.558 | 18.558 | 0.0 | 93.71 Neigh | 0.17957 | 0.17957 | 0.17957 | 0.0 | 0.91 Comm | 0.29326 | 0.29326 | 0.29326 | 0.0 | 1.48 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.034132 | 0.034132 | 0.034132 | 0.0 | 0.17 Other | | 0.7384 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1954455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954455 -212.42654 -212.42654 -9.0057994 50.174375 -38.235134 -38.95664 -212.42654 0 1954500 -212.42671 -212.42671 -0.50852269 -2.2470205 1.1107216 -0.38926919 -212.42671 0 1954600 -212.42672 -212.42672 -1.3938395 -1.0537718 -1.0827439 -2.0450029 -212.42672 0 1954700 -212.42672 -212.42672 0.043033641 -0.1156034 -0.14370909 0.38841342 -212.42672 0 1954800 -212.42672 -212.42672 0.021338969 0.037722348 0.09497199 -0.06867743 -212.42672 0 1954900 -212.42672 -212.42672 0.00010463593 0.00081543497 -0.00024403443 -0.00025749276 -212.42672 0 1954996 -212.42672 -212.42672 3.29831e-05 0.00021473667 8.8059943e-05 -0.00020384732 -212.42672 0 Loop time of 16.7797 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 = -212.426543382 -212.426716442 -212.426716442 Force two-norm initial, final = 0.233859 9.83494e-07 Force max component initial, final = 0.157147 6.72383e-07 Final line search alpha, max atom move = 1 6.72383e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 93.10 Neigh | 0.22162 | 0.22162 | 0.22162 | 0.0 | 1.32 Comm | 0.26551 | 0.26551 | 0.26551 | 0.0 | 1.58 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.669 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 : 1954996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954996 -212.44891 -212.44891 -10.432597 67.061585 -50.402728 -47.956647 -212.44891 0 1955000 -212.44903 -212.44903 25.902705 5.8471084 -1.7371725 73.598179 -212.44903 0 1955100 -212.44917 -212.44917 0.29991953 -0.40774215 0.1921029 1.1153979 -212.44917 0 1955200 -212.44918 -212.44918 0.073725721 -0.074461389 0.014379094 0.28125946 -212.44918 0 1955300 -212.44918 -212.44918 0.0039823602 0.000301345 0.010412165 0.0012335706 -212.44918 0 1955400 -212.44918 -212.44918 -0.0064983561 -0.013019219 -0.005519811 -0.00095603785 -212.44918 0 1955500 -212.44918 -212.44918 -0.0091312083 -0.010603319 -0.0066475929 -0.010142713 -212.44918 0 1955600 -212.44918 -212.44918 -0.00062316701 -0.00033234781 -0.00068767158 -0.00084948165 -212.44918 0 1955700 -212.44918 -212.44918 9.5880976e-05 0.0021485919 -0.0013784833 -0.00048246571 -212.44918 0 1955800 -212.44918 -212.44918 8.5412294e-06 8.2755829e-06 8.5627358e-06 8.7853696e-06 -212.44918 0 1955900 -212.44918 -212.44918 1.1135965e-08 2.2844138e-08 -2.9881985e-08 4.0445743e-08 -212.44918 0 1956000 -212.44918 -212.44918 -5.5076866e-09 -4.3411802e-09 -5.6155753e-09 -6.5663043e-09 -212.44918 0 1956045 -212.44918 -212.44918 -4.4108875e-11 7.5109261e-10 3.6784131e-10 -1.2512605e-09 -212.44918 0 Loop time of 32.3109 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.448912196 -212.449183344 -212.449183344 Force two-norm initial, final = 0.304551 5.55238e-12 Force max component initial, final = 0.210026 3.91903e-12 Final line search alpha, max atom move = 1 3.91903e-12 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.193 | 30.193 | 30.193 | 0.0 | 93.45 Neigh | 0.35304 | 0.35304 | 0.35304 | 0.0 | 1.09 Comm | 0.5062 | 0.5062 | 0.5062 | 0.0 | 1.57 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.018807 | 0.018807 | 0.018807 | 0.0 | 0.06 Other | | 1.239 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1956045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956045 -212.47304 -212.47304 -9.9377774 81.892899 -60.505562 -51.200669 -212.47304 0 1956100 -212.47335 -212.47335 -0.28788763 1.6337798 0.4502938 -2.9477365 -212.47335 0 1956200 -212.47336 -212.47336 0.042650377 -1.3020565 -0.93969333 2.369701 -212.47336 0 1956300 -212.47337 -212.47337 -0.15105198 -0.18615811 -0.60610107 0.33910325 -212.47337 0 1956400 -212.47337 -212.47337 0.17077656 0.29963154 0.10957746 0.10312067 -212.47337 0 1956500 -212.47337 -212.47337 -0.010782937 -0.011609255 -0.0032734037 -0.017466153 -212.47337 0 1956600 -212.47337 -212.47337 7.7936463e-05 -0.000189909 -0.0023538349 0.0027775533 -212.47337 0 1956700 -212.47337 -212.47337 0.00014301687 0.00010847791 0.0001662498 0.0001543229 -212.47337 0 1956800 -212.47337 -212.47337 2.925321e-07 -3.8230578e-06 3.8832759e-06 8.1737818e-07 -212.47337 0 1956900 -212.47337 -212.47337 -3.5327057e-09 -7.3034316e-09 -2.3434974e-09 -9.511882e-10 -212.47337 0 1956982 -212.47337 -212.47337 3.8545073e-10 -1.9266942e-09 4.9692628e-10 2.5861201e-09 -212.47337 0 Loop time of 29.0564 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.47304116 -212.473366407 -212.473366407 Force two-norm initial, final = 0.358769 1.05934e-11 Force max component initial, final = 0.256455 8.0994e-12 Final line search alpha, max atom move = 1 8.0994e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.985 | 26.985 | 26.985 | 0.0 | 92.87 Neigh | 0.24313 | 0.24313 | 0.24313 | 0.0 | 0.84 Comm | 0.36467 | 0.36467 | 0.36467 | 0.0 | 1.26 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 0.01 Other | | 1.461 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1956982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956982 -212.4956 -212.4956 -10.350523 90.644559 -70.277227 -51.4189 -212.4956 0 1957000 -212.49588 -212.49588 6.1703173 5.1987338 9.3109708 4.0012473 -212.49588 0 1957100 -212.49593 -212.49593 -0.30094252 -0.32010676 -0.26396494 -0.31875586 -212.49593 0 1957200 -212.49593 -212.49593 0.0061838588 0.014336187 -0.042311748 0.046527137 -212.49593 0 1957300 -212.49593 -212.49593 -0.017957816 0.013086908 0.01160141 -0.078561766 -212.49593 0 1957400 -212.49593 -212.49593 -2.2479672e-05 -2.2552389e-05 5.2779899e-05 -9.7666526e-05 -212.49593 0 1957500 -212.49593 -212.49593 -1.1667032e-08 -1.1326682e-07 -1.2623619e-07 2.0450191e-07 -212.49593 0 1957600 -212.49593 -212.49593 2.6618401e-08 -2.3051438e-08 7.330028e-08 2.9606362e-08 -212.49593 0 1957679 -212.49593 -212.49593 -4.2228064e-09 -3.0922359e-09 -6.9983199e-09 -2.5778635e-09 -212.49593 0 Loop time of 21.6721 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 = -212.495602861 -212.495927761 -212.495927761 Force two-norm initial, final = 0.395089 2.69559e-11 Force max component initial, final = 0.283845 2.19199e-11 Final line search alpha, max atom move = 1 2.19199e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.217 | 20.217 | 20.217 | 0.0 | 93.29 Neigh | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.75 Comm | 0.45896 | 0.45896 | 0.45896 | 0.0 | 2.12 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.01 Other | | 0.8321 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1957679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957679 -212.51282 -212.51282 -7.2496859 94.625793 -77.168419 -39.206432 -212.51282 0 1957700 -212.51304 -212.51304 0.90219177 0.83489774 0.1895993 1.6820783 -212.51304 0 1957800 -212.51306 -212.51306 -0.097209283 -0.26539551 0.56259073 -0.58882306 -212.51306 0 1957900 -212.51306 -212.51306 0.017730459 -0.03833928 -0.014076333 0.10560699 -212.51306 0 1957918 -212.51306 -212.51306 0.011858092 0.0093811244 0.0094772354 0.016715917 -212.51306 0 Loop time of 7.57503 on 1 procs for 239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.512815841 -212.513059229 -212.513059229 Force two-norm initial, final = 0.402403 7.30625e-05 Force max component initial, final = 0.296293 5.23449e-05 Final line search alpha, max atom move = 1 5.23449e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7742 | 6.7742 | 6.7742 | 0.0 | 89.43 Neigh | 0.33207 | 0.33207 | 0.33207 | 0.0 | 4.38 Comm | 0.099366 | 0.099366 | 0.099366 | 0.0 | 1.31 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.01 Other | | 0.3688 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1957918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957918 -212.52059 -212.52059 -4.3985805 88.482697 -83.244145 -18.434293 -212.52059 0 1958000 -212.52073 -212.52073 -0.09223707 0.42012537 -0.31627141 -0.38056517 -212.52073 0 1958100 -212.52073 -212.52073 -0.29928487 -0.029831174 -0.67108224 -0.19694119 -212.52073 0 1958200 -212.52073 -212.52073 -0.19139434 0.018068303 -0.40748117 -0.18477015 -212.52073 0 1958300 -212.52073 -212.52073 0.037755562 0.07888634 0.11817375 -0.083793399 -212.52073 0 1958400 -212.52073 -212.52073 0.079736861 0.077248883 0.091628532 0.070333169 -212.52073 0 1958500 -212.52073 -212.52073 0.010457964 0.014113995 0.011319256 0.0059406414 -212.52073 0 1958600 -212.52073 -212.52073 6.5063954e-05 0.0018528749 -0.0012567426 -0.00040094047 -212.52073 0 1958700 -212.52073 -212.52073 4.452555e-08 4.6927079e-08 4.1560825e-08 4.5088745e-08 -212.52073 0 1958800 -212.52073 -212.52073 -7.4202196e-10 -3.8019898e-09 -6.0847672e-10 2.1844006e-09 -212.52073 0 1958830 -212.52073 -212.52073 -8.1064085e-10 -1.4310312e-09 -2.1885417e-10 -7.8203715e-10 -212.52073 0 Loop time of 27.8519 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.520591717 -212.520731029 -212.520731029 Force two-norm initial, final = 0.384945 5.9859e-12 Force max component initial, final = 0.277045 4.47873e-12 Final line search alpha, max atom move = 1 4.47873e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.269 | 26.269 | 26.269 | 0.0 | 94.32 Neigh | 0.0058 | 0.0058 | 0.0058 | 0.0 | 0.02 Comm | 0.2345 | 0.2345 | 0.2345 | 0.0 | 0.84 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.042808 | 0.042808 | 0.042808 | 0.0 | 0.15 Other | | 1.299 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1958830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958830 -212.51505 -212.51505 3.6135126 80.629799 -84.109404 14.320143 -212.51505 0 1958900 -212.51517 -212.51517 0.053443657 0.12455279 0.18724482 -0.15146664 -212.51517 0 1959000 -212.51517 -212.51517 0.1041353 0.043728882 0.39208466 -0.12340764 -212.51517 0 1959100 -212.51517 -212.51517 0.23096512 0.061806658 0.22345537 0.40763333 -212.51517 0 1959200 -212.51517 -212.51517 0.013065457 0.011759212 0.014881205 0.012555953 -212.51517 0 1959300 -212.51517 -212.51517 -0.0054819182 -0.00084866186 -0.00070314551 -0.014893947 -212.51517 0 1959400 -212.51517 -212.51517 1.2769668e-05 2.206974e-05 2.5979898e-05 -9.740635e-06 -212.51517 0 1959500 -212.51517 -212.51517 5.1178743e-07 4.9075267e-07 4.6676382e-07 5.778458e-07 -212.51517 0 1959600 -212.51517 -212.51517 6.4153181e-11 -2.6827092e-09 -1.7952222e-09 4.670391e-09 -212.51517 0 1959700 -212.51517 -212.51517 -9.3367213e-10 -6.8307138e-10 -5.053196e-10 -1.6126254e-09 -212.51517 0 1959710 -212.51517 -212.51517 5.4598815e-09 1.1164522e-08 4.3646095e-09 8.5051251e-10 -212.51517 0 Loop time of 27.139 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 = -212.515045209 -212.515166786 -212.515166786 Force two-norm initial, final = 0.367716 3.79055e-11 Force max component initial, final = 0.263345 3.49441e-11 Final line search alpha, max atom move = 1 3.49441e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.524 | 25.524 | 25.524 | 0.0 | 94.05 Neigh | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.42 Comm | 0.32789 | 0.32789 | 0.32789 | 0.0 | 1.21 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.038718 | 0.038718 | 0.038718 | 0.0 | 0.14 Other | | 1.135 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959710 -212.49351 -212.49351 9.1900738 60.829665 -83.324968 50.065524 -212.49351 0 1959800 -212.49381 -212.49381 -0.13352985 0.20474262 -0.27681087 -0.32852129 -212.49381 0 1959900 -212.49381 -212.49381 -0.26883744 -0.29475693 -0.19816009 -0.31359531 -212.49381 0 1960000 -212.49381 -212.49381 -0.038922862 0.17099803 -0.26042394 -0.027342674 -212.49381 0 1960100 -212.49381 -212.49381 6.7214102e-05 0.001652251 -0.011218289 0.0097676805 -212.49381 0 1960200 -212.49381 -212.49381 3.6378752e-05 0.0077157467 -0.011369595 0.0037629849 -212.49381 0 1960300 -212.49381 -212.49381 -8.6765143e-05 -0.00010665087 -6.591959e-05 -8.7724971e-05 -212.49381 0 1960360 -212.49381 -212.49381 2.1503093e-05 2.5134569e-05 1.7412831e-05 2.1961878e-05 -212.49381 0 Loop time of 20.1621 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.493507463 -212.493812815 -212.493812815 Force two-norm initial, final = 0.360685 1.18321e-07 Force max component initial, final = 0.260895 7.8681e-08 Final line search alpha, max atom move = 1 7.8681e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 91.35 Neigh | 0.41126 | 0.41126 | 0.41126 | 0.0 | 2.04 Comm | 0.34765 | 0.34765 | 0.34765 | 0.0 | 1.72 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.01 Other | | 0.9835 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1960360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960360 -212.45477 -212.45477 16.934324 41.51642 -78.303896 87.590449 -212.45477 0 1960400 -212.45547 -212.45547 1.7463877 6.0373434 0.22173225 -1.0199124 -212.45547 0 1960500 -212.45553 -212.45553 0.24112093 -0.16485238 1.6142685 -0.72605333 -212.45553 0 1960600 -212.45554 -212.45554 -0.44390207 -0.26112986 -1.1609776 0.090401241 -212.45554 0 1960700 -212.45554 -212.45554 0.37211684 0.41808362 0.028564824 0.66970207 -212.45554 0 1960800 -212.45555 -212.45555 -0.10884914 0.13364978 -0.040374618 -0.4198226 -212.45555 0 1960900 -212.45555 -212.45555 -0.067802595 -0.048182599 -0.074705088 -0.080520098 -212.45555 0 1961000 -212.45555 -212.45555 0.013409469 0.055676027 0.049015226 -0.064462847 -212.45555 0 1961100 -212.45555 -212.45555 -0.00095660655 0.014601796 -0.026707761 0.0092361449 -212.45555 0 1961200 -212.45555 -212.45555 -0.0003835428 -0.00015508186 -0.00068913729 -0.00030640927 -212.45555 0 1961286 -212.45555 -212.45555 -4.1859558e-07 -1.9330253e-06 -3.9400061e-06 4.6172447e-06 -212.45555 0 Loop time of 29.9018 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 = -212.454773862 -212.455545389 -212.455545389 Force two-norm initial, final = 0.394936 4.99695e-08 Force max component initial, final = 0.274265 1.44554e-08 Final line search alpha, max atom move = 1 1.44554e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.373 | 26.373 | 26.373 | 0.0 | 88.20 Neigh | 1.5242 | 1.5242 | 1.5242 | 0.0 | 5.10 Comm | 0.5394 | 0.5394 | 0.5394 | 0.0 | 1.80 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0024621 | 0.0024621 | 0.0024621 | 0.0 | 0.01 Other | | 1.462 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 166 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 : 1961286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961286 -212.39962 -212.39962 20.625093 14.035733 -71.844552 119.6841 -212.39962 0 1961300 -212.40081 -212.40081 -6.8707416 -12.877391 -34.316245 26.581411 -212.40081 0 1961400 -212.40103 -212.40103 4.0114219 1.1549305 2.2760925 8.6032425 -212.40103 0 1961500 -212.40104 -212.40104 0.48970146 0.57875232 0.15664204 0.73371001 -212.40104 0 1961600 -212.40104 -212.40104 0.039341817 0.44014936 -0.49880037 0.17667647 -212.40104 0 1961700 -212.40104 -212.40104 -0.2346664 -0.19597723 -0.039756538 -0.46826543 -212.40104 0 1961800 -212.40104 -212.40104 -0.049132005 -0.11304346 -0.049462461 0.015109911 -212.40104 0 1961900 -212.40104 -212.40104 -0.030394857 -0.067381968 0.040704291 -0.064506894 -212.40104 0 1962000 -212.40104 -212.40104 0.001690299 0.00065932896 0.0019535827 0.0024579853 -212.40104 0 1962100 -212.40104 -212.40104 5.4192941e-05 0.00040315059 -0.0001085883 -0.00013198347 -212.40104 0 1962113 -212.40104 -212.40104 -4.2666478e-06 -8.9863601e-06 -7.7447009e-06 3.9311175e-06 -212.40104 0 Loop time of 26.0457 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 = -212.399619912 -212.401044972 -212.401044972 Force two-norm initial, final = 0.447925 1.55032e-07 Force max component initial, final = 0.374799 3.63976e-08 Final line search alpha, max atom move = 1 3.63976e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.858 | 23.858 | 23.858 | 0.0 | 91.60 Neigh | 0.61653 | 0.61653 | 0.61653 | 0.0 | 2.37 Comm | 0.4038 | 0.4038 | 0.4038 | 0.0 | 1.55 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.09 Other | | 1.144 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1962113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962113 -212.33046 -212.33046 31.667921 -6.5998289 -62.514521 164.11811 -212.33046 0 1962200 -212.33269 -212.33269 1.1384104 2.5337097 1.0621775 -0.18065582 -212.33269 0 1962300 -212.33275 -212.33275 -8.2025612 -1.9142052 -7.2078675 -15.485611 -212.33275 0 1962400 -212.33276 -212.33276 0.039260207 0.061430242 0.041047597 0.01530278 -212.33276 0 1962500 -212.33276 -212.33276 0.049450632 0.046630453 0.030742059 0.070979383 -212.33276 0 1962600 -212.33276 -212.33276 0.017352052 0.026528187 0.030133498 -0.0046055278 -212.33276 0 1962700 -212.33276 -212.33276 -0.0008043366 -0.0037607875 -0.00078385555 0.0021316333 -212.33276 0 1962800 -212.33276 -212.33276 -6.7651167e-06 -4.839212e-06 6.1085464e-07 -1.6066993e-05 -212.33276 0 1962900 -212.33276 -212.33276 2.1806849e-09 2.1985575e-10 2.2423373e-09 4.0798616e-09 -212.33276 0 1962901 -212.33276 -212.33276 -6.2568081e-09 -4.14313e-09 -5.9493092e-09 -8.677985e-09 -212.33276 0 Loop time of 25.4097 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.33045611 -212.332760329 -212.332760329 Force two-norm initial, final = 0.561538 4.17475e-11 Force max component initial, final = 0.514017 2.71726e-11 Final line search alpha, max atom move = 1 2.71726e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.661 | 22.661 | 22.661 | 0.0 | 89.18 Neigh | 1.363 | 1.363 | 1.363 | 0.0 | 5.36 Comm | 0.39844 | 0.39844 | 0.39844 | 0.0 | 1.57 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.01 Other | | 0.9845 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 148 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 : 1962901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962901 -212.2513 -212.2513 36.900913 -28.633506 -53.283137 192.61938 -212.2513 0 1963000 -212.25427 -212.25427 3.615162 -0.37438553 10.029284 1.1905878 -212.25427 0 1963100 -212.25435 -212.25435 -0.21219229 -0.20188341 -0.43006505 -0.0046284067 -212.25435 0 1963200 -212.25435 -212.25435 -0.11012272 -0.20966929 -0.13125184 0.010552958 -212.25435 0 1963300 -212.25436 -212.25436 0.0051662428 -0.021058358 -0.06228463 0.098841716 -212.25436 0 1963400 -212.25436 -212.25436 -0.018565426 -0.025055365 -0.001045211 -0.029595702 -212.25436 0 1963500 -212.25436 -212.25436 0.00084705232 -0.0038210817 0.00014960881 0.0062126298 -212.25436 0 1963600 -212.25436 -212.25436 0.00015573351 0.00016352129 -7.8293638e-05 0.00038197289 -212.25436 0 1963687 -212.25436 -212.25436 2.8498188e-07 -1.0435943e-05 1.030795e-05 9.8293872e-07 -212.25436 0 Loop time of 24.8593 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 = -212.251304874 -212.254355128 -212.254355128 Force two-norm initial, final = 0.645449 4.62525e-08 Force max component initial, final = 0.603403 3.2705e-08 Final line search alpha, max atom move = 1 3.2705e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.368 | 22.368 | 22.368 | 0.0 | 89.98 Neigh | 0.92977 | 0.92977 | 0.92977 | 0.0 | 3.74 Comm | 0.53585 | 0.53585 | 0.53585 | 0.0 | 2.16 Output | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.08 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.09 Other | | 0.983 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1963687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963687 -212.16654 -212.16654 37.960593 -50.31963 -45.057181 209.25859 -212.16654 0 1963700 -212.16932 -212.16932 -6.8838708 -54.703846 51.191407 -17.139173 -212.16932 0 1963800 -212.17001 -212.17001 0.65587492 1.6194758 0.70956033 -0.36141134 -212.17001 0 1963900 -212.17004 -212.17004 -0.22813181 0.10325996 -0.069382568 -0.71827281 -212.17004 0 1964000 -212.17004 -212.17004 -0.0444533 0.095495923 -0.064336244 -0.16451958 -212.17004 0 1964100 -212.17004 -212.17004 -0.068823016 0.10199855 -0.16908505 -0.13938255 -212.17004 0 1964200 -212.17004 -212.17004 -0.035234846 -0.06813611 -0.05404701 0.016478583 -212.17004 0 1964300 -212.17004 -212.17004 -0.0025794192 -0.0026168609 -0.0068883858 0.001766989 -212.17004 0 1964379 -212.17004 -212.17004 0.0069191297 0.0068663689 0.015851938 -0.0019609181 -212.17004 0 Loop time of 22.1254 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 = -212.166538886 -212.170041712 -212.170041712 Force two-norm initial, final = 0.702994 5.52173e-05 Force max component initial, final = 0.65569 4.9686e-05 Final line search alpha, max atom move = 1 4.9686e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.002 | 20.002 | 20.002 | 0.0 | 90.40 Neigh | 0.62123 | 0.62123 | 0.62123 | 0.0 | 2.81 Comm | 0.50926 | 0.50926 | 0.50926 | 0.0 | 2.30 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.01 Other | | 0.9905 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1964379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964379 -212.08023 -212.08023 39.614329 -61.745876 -36.599612 217.18847 -212.08023 0 1964400 -212.0834 -212.0834 4.2901505 1.3243599 6.5704087 4.9756828 -212.0834 0 1964500 -212.08387 -212.08387 1.4186256 1.749792 0.344661 2.1614237 -212.08387 0 1964600 -212.08387 -212.08387 0.46323781 0.10023942 0.51475308 0.77472093 -212.08387 0 1964700 -212.08387 -212.08387 0.25058487 -0.38336623 0.35005612 0.78506472 -212.08387 0 1964800 -212.08387 -212.08387 0.03818521 0.036627264 0.06842059 0.0095077746 -212.08387 0 1964900 -212.08387 -212.08387 0.081544759 -0.13396946 0.03370319 0.34490055 -212.08387 0 1965000 -212.08387 -212.08387 -0.06710679 -0.058780946 -0.086870223 -0.055669201 -212.08387 0 1965100 -212.08387 -212.08387 -0.00261159 -0.001763558 -0.00037577756 -0.0056954345 -212.08387 0 1965200 -212.08387 -212.08387 7.5959885e-05 -0.0011160006 0.00064728577 0.00069659452 -212.08387 0 1965300 -212.08387 -212.08387 3.1848453e-05 1.4051253e-05 -2.336658e-05 0.00010486069 -212.08387 0 1965400 -212.08387 -212.08387 3.6188259e-06 7.0015802e-06 3.5103926e-07 3.5038581e-06 -212.08387 0 1965469 -212.08387 -212.08387 -9.9719795e-08 -1.0056828e-07 -9.6029019e-08 -1.0256209e-07 -212.08387 0 Loop time of 34.268 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 = -212.080226498 -212.083873833 -212.083873833 Force two-norm initial, final = 0.731131 6.03977e-10 Force max component initial, final = 0.680716 3.21369e-10 Final line search alpha, max atom move = 1 3.21369e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.117 | 31.117 | 31.117 | 0.0 | 90.80 Neigh | 1.0761 | 1.0761 | 1.0761 | 0.0 | 3.14 Comm | 0.60201 | 0.60201 | 0.60201 | 0.0 | 1.76 Output | 0.016791 | 0.016791 | 0.016791 | 0.0 | 0.05 Modify | 0.023081 | 0.023081 | 0.023081 | 0.0 | 0.07 Other | | 1.433 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1965469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965469 -211.99613 -211.99613 37.184007 -71.015546 -29.181325 211.74889 -211.99613 0 1965500 -211.99929 -211.99929 -3.3790035 -1.7126928 0.5192906 -8.9436083 -211.99929 0 1965600 -211.99959 -211.99959 0.20406861 0.91028116 0.25068914 -0.54876448 -211.99959 0 1965700 -211.9996 -211.9996 -0.031612128 -0.093414902 -0.015040944 0.013619461 -211.9996 0 1965800 -211.9996 -211.9996 0.0014028483 0.0096434974 -0.005276361 -0.00015859159 -211.9996 0 1965900 -211.9996 -211.9996 0.0032553094 -0.023578456 0.0040056247 0.029338759 -211.9996 0 1966000 -211.9996 -211.9996 9.5264287e-06 0.00010526002 -0.00010274162 2.6060887e-05 -211.9996 0 1966100 -211.9996 -211.9996 -1.3967205e-06 -2.56269e-07 -2.1572134e-06 -1.7766792e-06 -211.9996 0 1966200 -211.9996 -211.9996 -2.1056536e-07 -1.7244925e-07 -2.5467453e-07 -2.045723e-07 -211.9996 0 1966300 -211.9996 -211.9996 -2.7923948e-09 -9.2332516e-09 -8.3701173e-09 9.2261845e-09 -211.9996 0 1966382 -211.9996 -211.9996 8.5233684e-10 8.8916957e-10 1.501403e-09 1.6643795e-10 -211.9996 0 Loop time of 28.5087 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 = -211.996128922 -211.999595438 -211.999595438 Force two-norm initial, final = 0.720008 6.77086e-12 Force max component initial, final = 0.663855 4.70825e-12 Final line search alpha, max atom move = 1 4.70825e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.222 | 26.222 | 26.222 | 0.0 | 91.98 Neigh | 0.66706 | 0.66706 | 0.66706 | 0.0 | 2.34 Comm | 0.47905 | 0.47905 | 0.47905 | 0.0 | 1.68 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.022612 | 0.022612 | 0.022612 | 0.0 | 0.08 Other | | 1.118 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 1966382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966382 -211.91743 -211.91743 33.146257 -75.755617 -21.696579 196.89097 -211.91743 0 1966400 -211.91998 -211.91998 19.396948 64.995763 34.610199 -41.415119 -211.91998 0 1966500 -211.92044 -211.92044 -0.43398823 1.4591222 -1.2643678 -1.4967191 -211.92044 0 1966600 -211.92045 -211.92045 -0.13222584 -0.27342522 0.79565594 -0.91890826 -211.92045 0 1966700 -211.92045 -211.92045 -0.00507611 -0.46112544 0.078431296 0.36746581 -211.92045 0 1966800 -211.92045 -211.92045 0.0086714891 0.030259939 0.0056599849 -0.0099054564 -211.92045 0 1966900 -211.92045 -211.92045 -0.0042028063 -0.0032796351 -0.0039556358 -0.0053731481 -211.92045 0 1967000 -211.92045 -211.92045 -0.0020370925 0.0051799074 -0.0038439585 -0.0074472266 -211.92045 0 1967100 -211.92045 -211.92045 4.4789216e-05 0.00063676275 0.00076014213 -0.0012625372 -211.92045 0 1967200 -211.92045 -211.92045 -2.9928083e-06 -4.8514605e-06 6.9863398e-08 -4.1968277e-06 -211.92045 0 1967300 -211.92045 -211.92045 -3.2703337e-07 -1.760894e-07 2.2901281e-07 -1.0340235e-06 -211.92045 0 1967400 -211.92045 -211.92045 2.1784659e-07 8.7619126e-07 2.1269284e-07 -4.3534433e-07 -211.92045 0 1967500 -211.92045 -211.92045 -9.9881467e-09 -2.3361213e-09 -2.0168785e-08 -7.4595341e-09 -211.92045 0 1967600 -211.92045 -211.92045 -1.909235e-08 -3.5837148e-08 -1.892086e-08 -2.5190401e-09 -211.92045 0 1967700 -211.92045 -211.92045 2.7818988e-09 -3.372944e-10 1.8127096e-09 6.8702812e-09 -211.92045 0 1967785 -211.92045 -211.92045 1.0045551e-10 -5.7787211e-11 9.1778573e-11 2.6737516e-10 -211.92045 0 Loop time of 43.6987 on 1 procs for 1403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.917427782 -211.9204549 -211.9204549 Force two-norm initial, final = 0.678037 1.2611e-12 Force max component initial, final = 0.617453 8.38325e-13 Final line search alpha, max atom move = 1 8.38325e-13 Iterations, force evaluations = 1403 2805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.119 | 40.119 | 40.119 | 0.0 | 91.81 Neigh | 0.81875 | 0.81875 | 0.81875 | 0.0 | 1.87 Comm | 0.77668 | 0.77668 | 0.77668 | 0.0 | 1.78 Output | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.00 Modify | 0.03979 | 0.03979 | 0.03979 | 0.0 | 0.09 Other | | 1.943 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 : 1967785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967785 -211.84662 -211.84662 29.714136 -73.057678 -16.444953 178.64504 -211.84662 0 1967800 -211.84861 -211.84861 -0.47290696 -1.6276327 -2.6793158 2.8882276 -211.84861 0 1967900 -211.84903 -211.84903 -0.54238968 0.59556694 -1.4216923 -0.80104366 -211.84903 0 1968000 -211.84904 -211.84904 0.57274206 1.0442218 -0.047982055 0.72198643 -211.84904 0 1968100 -211.84904 -211.84904 0.29764782 0.37552843 0.37660341 0.14081163 -211.84904 0 1968200 -211.84904 -211.84904 0.0134602 0.036361787 -0.033654583 0.037673394 -211.84904 0 1968300 -211.84904 -211.84904 -0.0048365836 -0.009230131 0.015392043 -0.020671663 -211.84904 0 1968400 -211.84904 -211.84904 -0.060756618 -0.060409757 -0.11642726 -0.0054328346 -211.84904 0 1968500 -211.84904 -211.84904 0.00087293289 0.0023629851 0.0048437989 -0.0045879853 -211.84904 0 1968548 -211.84904 -211.84904 0.0013388512 -0.00012328776 0.0030650342 0.0010748071 -211.84904 0 Loop time of 23.9378 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.846615795 -211.849041986 -211.849041986 Force two-norm initial, final = 0.619201 1.16332e-05 Force max component initial, final = 0.56039 9.61638e-06 Final line search alpha, max atom move = 1 9.61638e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.847 | 21.847 | 21.847 | 0.0 | 91.26 Neigh | 0.70686 | 0.70686 | 0.70686 | 0.0 | 2.95 Comm | 0.38431 | 0.38431 | 0.38431 | 0.0 | 1.61 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 0.01 Other | | 0.9978 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1968548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968548 -211.78545 -211.78545 27.686233 -61.960408 -12.871973 157.89108 -211.78545 0 1968600 -211.7872 -211.7872 -4.1189004 -4.6994789 -4.682359 -2.9748634 -211.7872 0 1968700 -211.78727 -211.78727 0.21262492 1.6240775 1.0707362 -2.0569389 -211.78727 0 1968800 -211.78728 -211.78728 0.11640866 -0.20987128 0.21521853 0.34387873 -211.78728 0 1968900 -211.78728 -211.78728 -0.096384364 -0.31568247 0.081352574 -0.054823199 -211.78728 0 1969000 -211.78728 -211.78728 -0.017030913 -0.093487073 -4.8849221e-05 0.042443182 -211.78728 0 1969100 -211.78728 -211.78728 -0.0099082865 0.00670902 -0.031766297 -0.0046675825 -211.78728 0 1969200 -211.78728 -211.78728 -0.078559965 0.046324855 -0.14677217 -0.13523258 -211.78728 0 1969300 -211.78728 -211.78728 -0.00031171189 -0.0024166064 -0.00031107052 0.0017925413 -211.78728 0 1969400 -211.78728 -211.78728 -7.9286155e-05 -2.1615409e-05 -0.00013495947 -8.1283586e-05 -211.78728 0 1969500 -211.78728 -211.78728 7.3719631e-08 -3.2123964e-07 2.6961426e-06 -2.1537441e-06 -211.78728 0 1969600 -211.78728 -211.78728 -5.4696529e-09 -2.3416415e-10 1.4161524e-08 -3.0336319e-08 -211.78728 0 1969700 -211.78728 -211.78728 2.7320233e-09 3.2943463e-09 4.0191344e-09 8.8258935e-10 -211.78728 0 1969765 -211.78728 -211.78728 7.8680874e-10 1.2855127e-09 4.5829984e-10 6.1661371e-10 -211.78728 0 Loop time of 38.0168 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 = -211.785452788 -211.787277991 -211.787277991 Force two-norm initial, final = 0.54361 5.61262e-12 Force max component initial, final = 0.495408 4.03521e-12 Final line search alpha, max atom move = 1 4.03521e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.112 | 35.112 | 35.112 | 0.0 | 92.36 Neigh | 0.92193 | 0.92193 | 0.92193 | 0.0 | 2.43 Comm | 0.42553 | 0.42553 | 0.42553 | 0.0 | 1.12 Output | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.00 Modify | 0.0034497 | 0.0034497 | 0.0034497 | 0.0 | 0.01 Other | | 1.554 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1969765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969765 -211.73542 -211.73542 21.375397 -53.344483 -9.3871553 126.85783 -211.73542 0 1969800 -211.73654 -211.73654 -0.83988604 -1.9061379 -0.5943051 -0.019215082 -211.73654 0 1969900 -211.73662 -211.73662 0.50233891 0.31442579 -5.6570914 6.8496823 -211.73662 0 1970000 -211.73663 -211.73663 -0.95459797 -1.0816418 -1.4989478 -0.28320432 -211.73663 0 1970100 -211.73663 -211.73663 0.52342218 0.39689555 1.0364609 0.13691013 -211.73663 0 1970200 -211.73664 -211.73664 -0.0067437818 -0.0033687739 0.011927055 -0.028789627 -211.73664 0 1970300 -211.73664 -211.73664 -0.00099445138 -0.0026153973 -0.0013104846 0.0009425277 -211.73664 0 1970400 -211.73664 -211.73664 0.0051566878 0.0018911938 0.0073643739 0.0062144956 -211.73664 0 1970500 -211.73664 -211.73664 -3.7949327e-07 5.0636008e-05 -2.7789406e-05 -2.3985081e-05 -211.73664 0 1970600 -211.73664 -211.73664 5.5782227e-09 -8.9967045e-09 3.4092308e-09 2.2322142e-08 -211.73664 0 1970638 -211.73664 -211.73664 3.1781902e-08 -7.6893982e-08 1.4498224e-07 2.7257449e-08 -211.73664 0 Loop time of 27.728 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 = -211.735420058 -211.736635244 -211.736635244 Force two-norm initial, final = 0.441064 5.25636e-10 Force max component initial, final = 0.398131 4.55073e-10 Final line search alpha, max atom move = 1 4.55073e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.981 | 24.981 | 24.981 | 0.0 | 90.09 Neigh | 1.0176 | 1.0176 | 1.0176 | 0.0 | 3.67 Comm | 0.57914 | 0.57914 | 0.57914 | 0.0 | 2.09 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.022753 | 0.022753 | 0.022753 | 0.0 | 0.08 Other | | 1.127 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1970638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970638 -211.69739 -211.69739 18.85527 -39.653681 -5.2537919 101.47328 -211.69739 0 1970700 -211.6981 -211.6981 0.96723507 1.2137572 0.3712133 1.3167347 -211.6981 0 1970800 -211.69812 -211.69812 0.089755227 0.11521238 0.086690561 0.067362738 -211.69812 0 1970900 -211.69812 -211.69812 0.065227343 0.025067438 0.1047039 0.065910687 -211.69812 0 1971000 -211.69812 -211.69812 0.0014520884 -0.0023949203 0.0051765697 0.0015746157 -211.69812 0 1971100 -211.69812 -211.69812 0.00046027959 0.00057690098 0.0005595981 0.0002443397 -211.69812 0 1971178 -211.69812 -211.69812 4.1328638e-06 4.1403659e-06 4.8121246e-06 3.4461009e-06 -211.69812 0 Loop time of 16.906 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.69739443 -211.698121804 -211.698121804 Force two-norm initial, final = 0.348386 2.55184e-08 Force max component initial, final = 0.318525 1.5107e-08 Final line search alpha, max atom move = 1 1.5107e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.372 | 15.372 | 15.372 | 0.0 | 90.93 Neigh | 0.40631 | 0.40631 | 0.40631 | 0.0 | 2.40 Comm | 0.25598 | 0.25598 | 0.25598 | 0.0 | 1.51 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.01 Other | | 0.8697 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 1971178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971178 -211.67222 -211.67222 12.71768 -28.534957 -2.6893361 69.377332 -211.67222 0 1971200 -211.67251 -211.67251 -6.2815436 -13.977669 -15.425281 10.55832 -211.67251 0 1971300 -211.67255 -211.67255 0.095216718 0.4616649 0.20586092 -0.38187567 -211.67255 0 1971400 -211.67255 -211.67255 0.15146187 0.27878469 0.11600946 0.059591468 -211.67255 0 1971500 -211.67255 -211.67255 0.013568194 0.051280249 0.0082930242 -0.018868691 -211.67255 0 1971600 -211.67255 -211.67255 -0.0047845609 4.1424215e-06 0.00042547039 -0.014783296 -211.67255 0 1971700 -211.67255 -211.67255 -7.6869275e-05 -6.5546885e-05 -4.7822281e-05 -0.00011723866 -211.67255 0 1971800 -211.67255 -211.67255 4.4252785e-08 7.3940526e-07 8.7483851e-07 -1.4814854e-06 -211.67255 0 1971900 -211.67255 -211.67255 1.5678634e-08 2.4119391e-08 1.8086677e-08 4.8298331e-09 -211.67255 0 1971940 -211.67255 -211.67255 2.4491717e-08 1.2468474e-08 4.5901679e-08 1.5104997e-08 -211.67255 0 Loop time of 23.5502 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 = -211.67222201 -211.672548133 -211.672548133 Force two-norm initial, final = 0.239555 1.60309e-10 Force max component initial, final = 0.217811 1.44119e-10 Final line search alpha, max atom move = 1 1.44119e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.654 | 21.654 | 21.654 | 0.0 | 91.95 Neigh | 0.41885 | 0.41885 | 0.41885 | 0.0 | 1.78 Comm | 0.31723 | 0.31723 | 0.31723 | 0.0 | 1.35 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 0.01 Other | | 1.158 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 : 1971940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971940 -211.66012 -211.66012 6.1457197 -14.715419 -0.45774234 33.61032 -211.66012 0 1972000 -211.66019 -211.66019 -0.23974262 0.6697938 -0.1018633 -1.2871584 -211.66019 0 1972100 -211.6602 -211.6602 0.037935469 -0.03230397 -0.44915485 0.59526523 -211.6602 0 1972200 -211.6602 -211.6602 -0.23440551 -0.13537267 -0.41943073 -0.14841314 -211.6602 0 1972300 -211.6602 -211.6602 -0.0030238467 0.21900654 -0.24475038 0.016672293 -211.6602 0 1972400 -211.6602 -211.6602 -0.055758514 -0.05601896 -0.060181989 -0.051074595 -211.6602 0 1972500 -211.6602 -211.6602 -0.00073849244 -0.0025506074 -0.0008850133 0.0012201434 -211.6602 0 1972600 -211.6602 -211.6602 -0.0021107269 0.0010486696 -0.0027948968 -0.0045859536 -211.6602 0 1972700 -211.6602 -211.6602 8.1598168e-06 0.00014663629 0.00018436899 -0.00030652583 -211.6602 0 1972800 -211.6602 -211.6602 1.0545229e-06 8.1576751e-07 9.1056551e-07 1.4372358e-06 -211.6602 0 1972900 -211.6602 -211.6602 -4.4130678e-08 -3.1149321e-09 -9.8427163e-08 -3.084994e-08 -211.6602 0 1973000 -211.6602 -211.6602 5.4652092e-09 5.7082069e-09 6.7238143e-09 3.9636064e-09 -211.6602 0 1973095 -211.6602 -211.6602 1.0608356e-09 -1.3605051e-09 1.8235658e-09 2.7194461e-09 -211.6602 0 Loop time of 35.2482 on 1 procs for 1155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.660116975 -211.660198038 -211.660198038 Force two-norm initial, final = 0.117165 1.48992e-11 Force max component initial, final = 0.105531 8.53844e-12 Final line search alpha, max atom move = 1 8.53844e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.015 | 33.015 | 33.015 | 0.0 | 93.66 Neigh | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.49 Comm | 0.4513 | 0.4513 | 0.4513 | 0.0 | 1.28 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.00 Modify | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.05 Other | | 1.588 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1973095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973095 -211.66128 -211.66128 -0.89219465 0.13441967 0.65648175 -3.4674854 -211.66128 0 1973100 -211.66129 -211.66129 -0.38618736 -0.1273677 -0.29264484 -0.73854955 -211.66129 0 1973200 -211.66129 -211.66129 -0.29168276 -0.25191841 -0.58338915 -0.039740734 -211.66129 0 1973300 -211.66129 -211.66129 -0.029505399 0.0070376856 -0.035192627 -0.060361257 -211.66129 0 1973400 -211.66129 -211.66129 0.042820792 0.062754862 0.015235479 0.050472035 -211.66129 0 1973500 -211.66129 -211.66129 0.00061671194 0.0025398882 -0.0018237417 0.0011339892 -211.66129 0 1973600 -211.66129 -211.66129 -5.6655621e-06 0.0002282295 -0.00017226637 -7.2959815e-05 -211.66129 0 1973653 -211.66129 -211.66129 -1.4304875e-05 -1.377539e-05 -1.1515853e-05 -1.7623381e-05 -211.66129 0 Loop time of 17.0668 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 = -211.661280019 -211.661289686 -211.661289686 Force two-norm initial, final = 0.0130546 1.04299e-07 Force max component initial, final = 0.0108879 5.53375e-08 Final line search alpha, max atom move = 1 5.53375e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.134 | 16.134 | 16.134 | 0.0 | 94.53 Neigh | 0.0086594 | 0.0086594 | 0.0086594 | 0.0 | 0.05 Comm | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.93 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.01 Other | | 0.7634 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973653 -211.6757 -211.6757 -7.8550434 13.684871 2.2197705 -39.469771 -211.6757 0 1973700 -211.6758 -211.6758 -2.7703833 -1.1423032 -2.9564125 -4.2124342 -211.6758 0 1973800 -211.67581 -211.67581 -0.89584424 -1.5996454 -1.0150986 -0.072788715 -211.67581 0 1973900 -211.67581 -211.67581 -0.078142576 -0.18490691 0.38412051 -0.43364132 -211.67581 0 1974000 -211.67581 -211.67581 0.049949265 0.081776507 0.059341542 0.0087297453 -211.67581 0 1974100 -211.67581 -211.67581 -0.0034842967 -0.0046466802 -0.0036643619 -0.0021418482 -211.67581 0 1974172 -211.67581 -211.67581 -0.00011982281 -0.00011383906 -9.386201e-05 -0.00015176736 -211.67581 0 Loop time of 16.3956 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.675699316 -211.675808861 -211.675808861 Force two-norm initial, final = 0.133621 7.77985e-07 Force max component initial, final = 0.123934 4.76558e-07 Final line search alpha, max atom move = 1 4.76558e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.016 | 15.016 | 15.016 | 0.0 | 91.58 Neigh | 0.36781 | 0.36781 | 0.36781 | 0.0 | 2.24 Comm | 0.33673 | 0.33673 | 0.33673 | 0.0 | 2.05 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.01 Other | | 0.6734 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1974172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974172 -211.70312 -211.70312 -13.412169 28.299359 4.0685545 -72.60442 -211.70312 0 1974200 -211.70345 -211.70345 -0.40032129 -1.139956 0.87348632 -0.93449418 -211.70345 0 1974300 -211.70349 -211.70349 -0.085984722 -0.018943742 -0.10555987 -0.13345056 -211.70349 0 1974400 -211.70349 -211.70349 -0.017218713 0.0059088118 -0.07483334 0.017268389 -211.70349 0 1974500 -211.70349 -211.70349 -0.0053676036 -0.013902514 0.0013235061 -0.0035238026 -211.70349 0 1974600 -211.70349 -211.70349 -4.4023032e-05 0.0010030627 0.00020404136 -0.0013391732 -211.70349 0 1974700 -211.70349 -211.70349 0.00035441226 0.00065893724 0.00029953055 0.00010476898 -211.70349 0 1974800 -211.70349 -211.70349 0.00022526563 0.00025353491 -5.0327548e-05 0.00047258953 -211.70349 0 1974900 -211.70349 -211.70349 6.5165537e-05 0.00061314224 0.0010337824 -0.001451428 -211.70349 0 1975000 -211.70349 -211.70349 7.9452384e-07 9.8886808e-07 7.6901885e-07 6.2568457e-07 -211.70349 0 1975100 -211.70349 -211.70349 -2.5959881e-09 6.2497678e-09 -1.0047018e-08 -3.9907142e-09 -211.70349 0 1975200 -211.70349 -211.70349 -9.2428986e-10 -1.8433455e-09 6.4743486e-10 -1.576959e-09 -211.70349 0 1975254 -211.70349 -211.70349 -7.5146862e-10 1.0148548e-09 -1.3317456e-09 -1.9375151e-09 -211.70349 0 Loop time of 33.436 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 = -211.703122498 -211.703491311 -211.703491311 Force two-norm initial, final = 0.24915 9.97055e-12 Force max component initial, final = 0.227962 6.08368e-12 Final line search alpha, max atom move = 1 6.08368e-12 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.212 | 31.212 | 31.212 | 0.0 | 93.35 Neigh | 0.32652 | 0.32652 | 0.32652 | 0.0 | 0.98 Comm | 0.54305 | 0.54305 | 0.54305 | 0.0 | 1.62 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 0.01 Other | | 1.351 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1975254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975254 -211.74313 -211.74313 -16.733125 42.858892 6.9042355 -99.962502 -211.74313 0 1975300 -211.74384 -211.74384 3.192782 0.39906638 1.5583906 7.6208891 -211.74384 0 1975400 -211.74389 -211.74389 -0.21707327 0.018484737 -0.41356391 -0.25614065 -211.74389 0 1975500 -211.74389 -211.74389 0.057970489 0.0095086144 0.16994485 -0.0055419999 -211.74389 0 1975600 -211.74389 -211.74389 -0.2610678 -0.35352611 -0.2189521 -0.21072519 -211.74389 0 1975700 -211.74389 -211.74389 -0.0043101575 0.028690936 -0.043709181 0.0020877721 -211.74389 0 1975800 -211.74389 -211.74389 0.00014644793 0.00064861919 -0.013327858 0.013118583 -211.74389 0 1975900 -211.74389 -211.74389 0.011387243 0.033741115 0.010684329 -0.010263716 -211.74389 0 1975943 -211.74389 -211.74389 -0.001317741 0.0055436917 -0.0036761053 -0.0058208095 -211.74389 0 Loop time of 22.2313 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 = -211.743134222 -211.743893344 -211.743893344 Force two-norm initial, final = 0.348242 3.20196e-05 Force max component initial, final = 0.313826 1.82755e-05 Final line search alpha, max atom move = 1 1.82755e-05 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.637 | 19.637 | 19.637 | 0.0 | 88.33 Neigh | 1.1547 | 1.1547 | 1.1547 | 0.0 | 5.19 Comm | 0.4159 | 0.4159 | 0.4159 | 0.0 | 1.87 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.01 Other | | 1.021 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 1975943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975943 -211.79493 -211.79493 -22.228358 51.941067 9.0580994 -127.68424 -211.79493 0 1976000 -211.79616 -211.79616 2.3661786 3.0545285 3.100243 0.9437642 -211.79616 0 1976100 -211.7962 -211.7962 0.064050369 0.080452247 0.094541319 0.01715754 -211.7962 0 1976200 -211.7962 -211.7962 0.040126766 0.062749222 0.046775789 0.010855288 -211.7962 0 1976300 -211.7962 -211.7962 0.0040179886 0.021473743 0.01060601 -0.020025788 -211.7962 0 1976400 -211.7962 -211.7962 0.00023761883 0.00058455881 0.00084863322 -0.00072033554 -211.7962 0 1976413 -211.7962 -211.7962 -0.0016936112 -0.0036188405 -0.00073187874 -0.00073011437 -211.7962 0 Loop time of 15.071 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.794934763 -211.796199968 -211.796199968 Force two-norm initial, final = 0.441557 1.18604e-05 Force max component initial, final = 0.400794 1.13553e-05 Final line search alpha, max atom move = 1 1.13553e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.559 | 13.559 | 13.559 | 0.0 | 89.96 Neigh | 0.42683 | 0.42683 | 0.42683 | 0.0 | 2.83 Comm | 0.30252 | 0.30252 | 0.30252 | 0.0 | 2.01 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.01 Other | | 0.7816 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1976413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976413 -211.85759 -211.85759 -28.790221 57.369921 13.227709 -156.96829 -211.85759 0 1976500 -211.85933 -211.85933 -4.5833917 -3.0828441 -1.2241907 -9.4431403 -211.85933 0 1976600 -211.85944 -211.85944 -0.47046836 0.94571969 -0.69132017 -1.6658046 -211.85944 0 1976700 -211.85945 -211.85945 -0.095314997 -0.9569314 1.1346855 -0.46369907 -211.85945 0 1976800 -211.85945 -211.85945 0.13641206 0.30380583 -0.33904206 0.44447241 -211.85945 0 1976900 -211.85945 -211.85945 -0.053565545 -0.050224972 -0.043643607 -0.066828056 -211.85945 0 1977000 -211.85945 -211.85945 0.00011081512 -0.029730513 0.016125938 0.01393702 -211.85945 0 1977100 -211.85945 -211.85945 -0.0001590549 0.0047570946 0.026058783 -0.031293043 -211.85945 0 1977200 -211.85945 -211.85945 -0.0024325696 -0.011391796 0.012478646 -0.0083845585 -211.85945 0 1977300 -211.85945 -211.85945 -0.0030318496 0.01515245 -0.016190041 -0.0080579578 -211.85945 0 1977393 -211.85945 -211.85945 0.00077791453 -0.0011340273 -0.0011640209 0.0046317917 -211.85945 0 Loop time of 31.4911 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.857586795 -211.859446393 -211.859446393 Force two-norm initial, final = 0.535563 2.04636e-05 Force max component initial, final = 0.49262 1.45381e-05 Final line search alpha, max atom move = 1 1.45381e-05 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.679 | 28.679 | 28.679 | 0.0 | 91.07 Neigh | 1.0737 | 1.0737 | 1.0737 | 0.0 | 3.41 Comm | 0.54153 | 0.54153 | 0.54153 | 0.0 | 1.72 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0026724 | 0.0026724 | 0.0026724 | 0.0 | 0.01 Other | | 1.194 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1977393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977393 -211.92965 -211.92965 -32.220918 65.438178 15.918112 -178.01904 -211.92965 0 1977400 -211.93126 -211.93126 7.593985 -0.82070746 6.5747604 17.027902 -211.93126 0 1977500 -211.93209 -211.93209 -0.69432929 -0.39615466 -0.93514667 -0.75168654 -211.93209 0 1977600 -211.93212 -211.93212 -0.41475888 -0.32227383 -0.44878943 -0.47321338 -211.93212 0 1977700 -211.93212 -211.93212 -0.090949285 -0.12078468 -0.018655493 -0.13340768 -211.93212 0 1977800 -211.93212 -211.93212 0.03942122 -0.0063919905 0.0072897871 0.11736586 -211.93212 0 1977900 -211.93212 -211.93212 0.015848175 0.0086316391 0.023481366 0.01543152 -211.93212 0 1978000 -211.93212 -211.93212 0.00070672283 0.00076567515 0.00019258134 0.001161912 -211.93212 0 1978100 -211.93212 -211.93212 -4.8132415e-06 4.4557152e-05 1.6389763e-05 -7.538664e-05 -211.93212 0 1978200 -211.93212 -211.93212 -3.0825137e-05 -5.5613193e-05 1.5658539e-05 -5.2520756e-05 -211.93212 0 1978300 -211.93212 -211.93212 -3.9012796e-06 -1.9463166e-06 -2.0414054e-06 -7.7161169e-06 -211.93212 0 1978400 -211.93212 -211.93212 -1.3542775e-06 -1.8519898e-06 -1.7133232e-06 -4.9751968e-07 -211.93212 0 1978496 -211.93212 -211.93212 4.372072e-08 4.4013923e-08 5.853169e-08 2.8616548e-08 -211.93212 0 Loop time of 34.5425 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 = -211.92965143 -211.932116045 -211.932116045 Force two-norm initial, final = 0.607985 3.48877e-10 Force max component initial, final = 0.558553 1.83612e-10 Final line search alpha, max atom move = 1 1.83612e-10 Iterations, force evaluations = 1103 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 90.80 Neigh | 1.185 | 1.185 | 1.185 | 0.0 | 3.43 Comm | 0.58796 | 0.58796 | 0.58796 | 0.0 | 1.70 Output | 0.037189 | 0.037189 | 0.037189 | 0.0 | 0.11 Modify | 0.0030229 | 0.0030229 | 0.0030229 | 0.0 | 0.01 Other | | 1.364 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1978496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978496 -212.00916 -212.00916 -34.646563 67.194025 21.400745 -192.53446 -212.00916 0 1978500 -212.01083 -212.01083 119.06603 150.3401 146.44211 60.415887 -212.01083 0 1978600 -212.0121 -212.0121 0.17417254 -0.55062986 -1.4438406 2.5169881 -212.0121 0 1978700 -212.01212 -212.01212 -0.87056727 -1.0989831 -0.29084798 -1.2218707 -212.01212 0 1978800 -212.01212 -212.01212 0.20280679 0.61660236 0.20036326 -0.20854524 -212.01212 0 1978900 -212.01212 -212.01212 0.0054464807 -0.0021619582 -0.025715868 0.044217269 -212.01212 0 1979000 -212.01212 -212.01212 6.5616109e-05 0.00063878506 0.0027146038 -0.0031565406 -212.01212 0 1979066 -212.01212 -212.01212 -9.5736604e-05 0.0060300408 -0.0023499459 -0.0039673048 -212.01212 0 Loop time of 18.117 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.009158832 -212.012118861 -212.012118861 Force two-norm initial, final = 0.655128 2.39142e-05 Force max component initial, final = 0.603933 1.89047e-05 Final line search alpha, max atom move = 1 1.89047e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.328 | 16.328 | 16.328 | 0.0 | 90.13 Neigh | 0.56004 | 0.56004 | 0.56004 | 0.0 | 3.09 Comm | 0.39572 | 0.39572 | 0.39572 | 0.0 | 2.18 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.8315 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1979066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979066 -212.09345 -212.09345 -34.666434 65.892962 26.928276 -196.82054 -212.09345 0 1979100 -212.09625 -212.09625 -8.8304805 3.9766679 -8.3830332 -22.085076 -212.09625 0 1979200 -212.09675 -212.09675 1.5226916 -1.1868063 2.9894431 2.7654382 -212.09675 0 1979300 -212.09676 -212.09676 0.75697156 0.036352549 1.0087794 1.2257827 -212.09676 0 1979400 -212.09676 -212.09676 -0.26167794 0.26631171 -0.93227594 -0.11906959 -212.09676 0 1979500 -212.09676 -212.09676 -0.080748984 -0.055908416 -0.012869787 -0.17346875 -212.09676 0 1979600 -212.09676 -212.09676 -0.0052849566 -0.00032095113 -0.0056096272 -0.0099242913 -212.09676 0 1979700 -212.09676 -212.09676 -0.0035477658 0.0022219178 -0.013701529 0.00083631407 -212.09676 0 1979800 -212.09676 -212.09676 0.00074503693 -0.005291049 0.0031031626 0.0044229972 -212.09676 0 1979842 -212.09676 -212.09676 7.5999434e-06 5.8951941e-06 3.5783429e-06 1.3326293e-05 -212.09676 0 Loop time of 24.684 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 = -212.093451346 -212.096762422 -212.096762422 Force two-norm initial, final = 0.66924 2.80401e-07 Force max component initial, final = 0.617205 6.04636e-08 Final line search alpha, max atom move = 1 6.04636e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.3 | 22.3 | 22.3 | 0.0 | 90.34 Neigh | 0.86867 | 0.86867 | 0.86867 | 0.0 | 3.52 Comm | 0.53642 | 0.53642 | 0.53642 | 0.0 | 2.17 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.09 Other | | 0.9569 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1979842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979842 -212.17934 -212.17934 -34.459742 58.596861 34.311664 -196.28775 -212.17934 0 1979900 -212.18242 -212.18242 5.6730074 25.785619 12.473554 -21.240151 -212.18242 0 1980000 -212.18273 -212.18273 0.099160929 -1.0703169 -0.72366264 2.0914623 -212.18273 0 1980100 -212.18274 -212.18274 -0.19856362 0.0082000152 0.29244203 -0.89633289 -212.18274 0 1980200 -212.18275 -212.18275 -0.0093871513 0.57957799 0.023096235 -0.63083568 -212.18275 0 1980300 -212.18275 -212.18275 -0.029020416 -0.048960998 0.051134598 -0.089234846 -212.18275 0 1980400 -212.18275 -212.18275 0.002611806 0.0019811809 -0.011146739 0.017000976 -212.18275 0 1980407 -212.18275 -212.18275 -0.0010332666 0.0033523728 -0.001700615 -0.0047515577 -212.18275 0 Loop time of 18.0986 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.179338935 -212.182749909 -212.182749909 Force two-norm initial, final = 0.664425 1.98698e-05 Force max component initial, final = 0.615359 1.49e-05 Final line search alpha, max atom move = 1 1.49e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.952 | 15.952 | 15.952 | 0.0 | 88.14 Neigh | 1.0358 | 1.0358 | 1.0358 | 0.0 | 5.72 Comm | 0.33602 | 0.33602 | 0.33602 | 0.0 | 1.86 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.12 Other | | 0.7526 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 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 : 1980407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980407 -212.26301 -212.26301 -31.521779 46.622647 44.700971 -185.88895 -212.26301 0 1980500 -212.26613 -212.26613 6.3409289 -0.73262781 9.9132176 9.8421967 -212.26613 0 1980600 -212.2662 -212.2662 -0.62935907 0.15843342 -0.94896355 -1.0975471 -212.2662 0 1980700 -212.26621 -212.26621 -0.2381983 -0.50203735 0.022166013 -0.23472357 -212.26621 0 1980800 -212.26621 -212.26621 0.0037539087 -0.0099507431 0.032782059 -0.01156959 -212.26621 0 1980900 -212.26621 -212.26621 -0.023935907 -0.5278573 0.12201807 0.33403151 -212.26621 0 1981000 -212.26621 -212.26621 0.00079166906 0.024455637 -0.0017590432 -0.020321587 -212.26621 0 1981100 -212.26621 -212.26621 -0.00013648955 -0.0036017352 -0.0035056649 0.0066979315 -212.26621 0 1981200 -212.26621 -212.26621 -9.3778281e-06 6.3582271e-08 -1.8234339e-05 -9.9627279e-06 -212.26621 0 1981300 -212.26621 -212.26621 2.6162502e-07 -5.9721931e-07 5.9499887e-06 -4.5678944e-06 -212.26621 0 1981400 -212.26621 -212.26621 -1.027096e-08 5.0810647e-08 -4.9171622e-08 -3.2451905e-08 -212.26621 0 1981500 -212.26621 -212.26621 -2.4126469e-09 -7.1529574e-09 2.6357794e-09 -2.7207628e-09 -212.26621 0 1981600 -212.26621 -212.26621 -6.8717876e-09 6.8982192e-09 -2.0728965e-08 -6.7846168e-09 -212.26621 0 1981675 -212.26621 -212.26621 9.818289e-09 6.3835622e-09 1.7982689e-08 5.088616e-09 -212.26621 0 Loop time of 39.5124 on 1 procs for 1268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.263006004 -212.266209336 -212.266209336 Force two-norm initial, final = 0.629835 6.2807e-11 Force max component initial, final = 0.582597 5.63417e-11 Final line search alpha, max atom move = 1 5.63417e-11 Iterations, force evaluations = 1268 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.58 | 36.58 | 36.58 | 0.0 | 92.58 Neigh | 0.79237 | 0.79237 | 0.79237 | 0.0 | 2.01 Comm | 0.51009 | 0.51009 | 0.51009 | 0.0 | 1.29 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.0030029 | 0.0030029 | 0.0030029 | 0.0 | 0.01 Other | | 1.626 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 1981675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981675 -212.34027 -212.34027 -28.901413 28.873649 52.368093 -167.94598 -212.34027 0 1981700 -212.34255 -212.34255 3.3466637 7.6048497 -5.3430858 7.7782271 -212.34255 0 1981800 -212.34292 -212.34292 1.4147532 -2.6565132 2.477744 4.423029 -212.34292 0 1981900 -212.34297 -212.34297 -0.52712504 -1.1409048 -0.2158711 -0.22459919 -212.34297 0 1982000 -212.34298 -212.34298 -0.29008409 -0.35272446 -0.26617556 -0.25135225 -212.34298 0 1982100 -212.34298 -212.34298 0.037332641 -0.1192213 0.1993796 0.031839624 -212.34298 0 1982200 -212.34298 -212.34298 -0.0091903701 -0.01198622 -0.00067842963 -0.014906461 -212.34298 0 1982300 -212.34298 -212.34298 1.43832e-05 -0.0003181011 -0.00030443568 0.00066568638 -212.34298 0 1982400 -212.34298 -212.34298 2.1390093e-07 -3.1174135e-05 -9.0344372e-05 0.00012216021 -212.34298 0 1982451 -212.34298 -212.34298 -5.3489347e-09 -1.6943193e-08 -7.369352e-09 8.2657407e-09 -212.34298 0 Loop time of 24.9037 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 = -212.340265056 -212.342976096 -212.342976096 Force two-norm initial, final = 0.570738 3.72125e-09 Force max component initial, final = 0.526228 8.31401e-10 Final line search alpha, max atom move = 0.5 4.157e-10 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.094 | 22.094 | 22.094 | 0.0 | 88.72 Neigh | 1.4121 | 1.4121 | 1.4121 | 0.0 | 5.67 Comm | 0.31249 | 0.31249 | 0.31249 | 0.0 | 1.25 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.09 Other | | 1.062 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 149 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982451 -212.4069 -212.4069 -23.512522 7.7175878 65.521561 -143.77672 -212.4069 0 1982500 -212.40871 -212.40871 -2.1070666 0.36943596 -8.9001537 2.2095178 -212.40871 0 1982600 -212.40888 -212.40888 1.0458343 1.645494 -0.76006918 2.2520781 -212.40888 0 1982700 -212.40892 -212.40892 -3.1141379 -2.4479014 -2.1161559 -4.7783562 -212.40892 0 1982800 -212.40892 -212.40892 0.03471162 -0.030102265 0.058101573 0.076135554 -212.40892 0 1982900 -212.40892 -212.40892 -0.0070910029 0.0073254558 -0.033047454 0.0044489896 -212.40892 0 1983000 -212.40892 -212.40892 0.0095306636 -0.02617233 0.049792826 0.0049714954 -212.40892 0 1983100 -212.40892 -212.40892 -0.012756605 0.009146077 -0.029222359 -0.018193532 -212.40892 0 1983200 -212.40892 -212.40892 -3.6009457e-05 -5.1389517e-05 -0.0010756925 0.0010190536 -212.40892 0 1983300 -212.40892 -212.40892 -2.105996e-07 6.3809896e-07 -9.6148385e-07 -3.084139e-07 -212.40892 0 1983336 -212.40892 -212.40892 -3.9838195e-08 1.3864056e-07 -2.8204507e-07 2.3889924e-08 -212.40892 0 Loop time of 28.6761 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.406897066 -212.408919724 -212.408919724 Force two-norm initial, final = 0.505628 1.03036e-09 Force max component initial, final = 0.4504 8.83206e-10 Final line search alpha, max atom move = 1 8.83206e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.295 | 25.295 | 25.295 | 0.0 | 88.21 Neigh | 1.8115 | 1.8115 | 1.8115 | 0.0 | 6.32 Comm | 0.41114 | 0.41114 | 0.41114 | 0.0 | 1.43 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 0.01 Other | | 1.156 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 204 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983336 -212.45952 -212.45952 -15.422707 -13.372687 73.196036 -106.09147 -212.45952 0 1983400 -212.4607 -212.4607 1.0676723 7.0969287 -12.012222 8.1183104 -212.4607 0 1983500 -212.46074 -212.46074 -0.15138577 -0.41448346 -0.3360222 0.29634837 -212.46074 0 1983600 -212.46074 -212.46074 -0.41274479 -0.42800571 -0.62628413 -0.18394452 -212.46074 0 1983700 -212.46074 -212.46074 0.39226248 0.31350047 0.17286421 0.69042277 -212.46074 0 1983800 -212.46074 -212.46074 -0.00031402447 0.0019964086 -0.0033749778 0.00043649587 -212.46074 0 1983812 -212.46074 -212.46074 -0.0028227665 -0.0019427158 -0.006613324 8.7740137e-05 -212.46074 0 Loop time of 15.0032 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.45951969 -212.460739882 -212.460739882 Force two-norm initial, final = 0.413433 2.7226e-05 Force max component initial, final = 0.332286 2.07058e-05 Final line search alpha, max atom move = 1 2.07058e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.354 | 13.354 | 13.354 | 0.0 | 89.01 Neigh | 0.65606 | 0.65606 | 0.65606 | 0.0 | 4.37 Comm | 0.29188 | 0.29188 | 0.29188 | 0.0 | 1.95 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.01 Other | | 0.6995 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1983812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983812 -212.49559 -212.49559 -12.574814 -40.167639 79.669605 -77.226407 -212.49559 0 1983900 -212.49621 -212.49621 -6.5943863 -13.149107 -4.5584288 -2.0756231 -212.49621 0 1984000 -212.49623 -212.49623 -0.2864813 -0.44027948 -0.1201178 -0.29904663 -212.49623 0 1984100 -212.49623 -212.49623 -0.015887574 -0.066571083 0.012665988 0.0062423739 -212.49623 0 1984200 -212.49623 -212.49623 0.0014027974 0.001082787 0.00023431262 0.0028912925 -212.49623 0 1984300 -212.49623 -212.49623 2.3083798e-07 4.715166e-06 -2.4528059e-06 -1.5698462e-06 -212.49623 0 1984400 -212.49623 -212.49623 -4.1393902e-09 -3.3281488e-09 -7.4749356e-09 -1.6150863e-09 -212.49623 0 1984500 -212.49623 -212.49623 2.5605491e-10 9.7784911e-10 1.9915763e-09 -2.2012607e-09 -212.49623 0 1984537 -212.49623 -212.49623 3.0834351e-09 3.7755783e-09 3.0002448e-09 2.474482e-09 -212.49623 0 Loop time of 22.7101 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.495586976 -212.49622726 -212.49622726 Force two-norm initial, final = 0.373529 1.69962e-11 Force max component initial, final = 0.249504 1.18252e-11 Final line search alpha, max atom move = 1 1.18252e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.711 | 20.711 | 20.711 | 0.0 | 91.20 Neigh | 0.56829 | 0.56829 | 0.56829 | 0.0 | 2.50 Comm | 0.37932 | 0.37932 | 0.37932 | 0.0 | 1.67 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.01 Other | | 1.049 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 1984537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984537 -212.51472 -212.51472 -2.5060316 -55.714954 84.193082 -35.996224 -212.51472 0 1984600 -212.51493 -212.51493 -0.184593 -0.099414411 -0.36956277 -0.084801817 -212.51493 0 1984700 -212.51494 -212.51494 -0.36206523 -0.11900575 -1.0652958 0.098105842 -212.51494 0 1984800 -212.51494 -212.51494 -0.15226734 -0.29887506 0.01099759 -0.16892455 -212.51494 0 1984900 -212.51494 -212.51494 0.0053797738 -0.032024249 -0.02963666 0.077800231 -212.51494 0 1985000 -212.51494 -212.51494 0.0030273215 0.0065647986 0.00011873762 0.0023984282 -212.51494 0 1985100 -212.51494 -212.51494 0.0011108554 0.0022332445 0.00027473077 0.0008245909 -212.51494 0 1985200 -212.51494 -212.51494 0.0008674874 0.0010935871 0.00019523761 0.0013136375 -212.51494 0 1985300 -212.51494 -212.51494 2.4127802e-08 -3.8341839e-06 1.5653156e-06 2.3412517e-06 -212.51494 0 1985388 -212.51494 -212.51494 -3.2740354e-08 1.2899869e-07 -7.5639898e-08 -1.5157986e-07 -212.51494 0 Loop time of 26.1278 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.514718133 -212.514940069 -212.514940069 Force two-norm initial, final = 0.336864 6.8516e-10 Force max component initial, final = 0.263648 4.74715e-10 Final line search alpha, max atom move = 1 4.74715e-10 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.364 | 24.364 | 24.364 | 0.0 | 93.25 Neigh | 0.13248 | 0.13248 | 0.13248 | 0.0 | 0.51 Comm | 0.54834 | 0.54834 | 0.54834 | 0.0 | 2.10 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.042984 | 0.042984 | 0.042984 | 0.0 | 0.16 Other | | 1.04 | | | 3.98 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 = 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 : 1985388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985388 -212.51803 -212.51803 -1.3413654 -80.233137 83.146526 -6.9374847 -212.51803 0 1985400 -212.51814 -212.51814 0.054520136 -0.3363957 -3.0135326 3.5134887 -212.51814 0 1985500 -212.51814 -212.51814 -0.29888803 -0.22668018 -0.87140019 0.20141628 -212.51814 0 1985600 -212.51814 -212.51814 0.048474498 -0.10839099 -0.21994768 0.47376216 -212.51814 0 1985700 -212.51814 -212.51814 0.16598579 -0.0038972854 0.18811231 0.31374233 -212.51814 0 1985800 -212.51814 -212.51814 -0.07770037 -0.071410244 -0.068390127 -0.093300739 -212.51814 0 1985900 -212.51814 -212.51814 -0.0076829428 -0.0067497441 -0.0094590224 -0.0068400618 -212.51814 0 1986000 -212.51814 -212.51814 -0.00012763118 -7.3880216e-05 -0.00018045383 -0.0001285595 -212.51814 0 1986055 -212.51814 -212.51814 1.34279e-05 3.6325054e-05 -9.8459344e-06 1.3804579e-05 -212.51814 0 Loop time of 20.4539 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 = -212.518034428 -212.518141355 -212.518141355 Force two-norm initial, final = 0.362558 1.27235e-07 Force max component initial, final = 0.260367 1.1379e-07 Final line search alpha, max atom move = 1 1.1379e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 92.69 Neigh | 0.20934 | 0.20934 | 0.20934 | 0.0 | 1.02 Comm | 0.25105 | 0.25105 | 0.25105 | 0.0 | 1.23 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.001842 | 0.001842 | 0.001842 | 0.0 | 0.01 Other | | 1.033 | | | 5.05 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 = 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 : 1986055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986055 -212.50849 -212.50849 1.0881431 -96.860349 81.289374 18.835405 -212.50849 0 1986100 -212.50864 -212.50864 -1.7673077 -3.4754681 -0.60666982 -1.2197851 -212.50864 0 1986200 -212.50864 -212.50864 -0.10827548 -0.27319624 0.10692188 -0.1585521 -212.50864 0 1986300 -212.50864 -212.50864 -0.21057949 -0.20736238 -0.3109766 -0.11339949 -212.50864 0 1986400 -212.50864 -212.50864 0.014381491 0.1012483 -0.079633676 0.021529849 -212.50864 0 1986500 -212.50864 -212.50864 -0.0093764474 0.0053422825 -0.046187147 0.012715522 -212.50864 0 1986600 -212.50864 -212.50864 -2.6447466e-05 -3.7224987e-05 0.00022071731 -0.00026283472 -212.50864 0 1986700 -212.50864 -212.50864 -3.9400801e-05 -2.7716445e-05 -4.947665e-05 -4.1009309e-05 -212.50864 0 1986800 -212.50864 -212.50864 -5.5826809e-09 -2.7604026e-09 -3.5221071e-09 -1.0465533e-08 -212.50864 0 1986885 -212.50864 -212.50864 2.7380128e-09 -2.4158492e-09 -6.0782999e-09 1.6708188e-08 -212.50864 0 Loop time of 25.3257 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 = -212.508486561 -212.50863919 -212.50863919 Force two-norm initial, final = 0.40062 5.81278e-11 Force max component initial, final = 0.303308 5.23172e-11 Final line search alpha, max atom move = 1 5.23172e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.757 | 23.757 | 23.757 | 0.0 | 93.81 Neigh | 0.058094 | 0.058094 | 0.058094 | 0.0 | 0.23 Comm | 0.50651 | 0.50651 | 0.50651 | 0.0 | 2.00 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.09 Other | | 0.9813 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 : 1986885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986885 -212.51128 -212.51128 -1.9158226 -0.79252875 2.5828345 -7.5377736 -212.51128 0 1986900 -212.51128 -212.51128 -0.10016053 0.39691901 -2.4879173 1.7905167 -212.51128 0 1987000 -212.51128 -212.51128 -0.016172083 0.011050726 -0.054660556 -0.0049064191 -212.51128 0 1987100 -212.51128 -212.51128 -0.0099842876 -0.019514915 0.03954633 -0.049984278 -212.51128 0 1987200 -212.51128 -212.51128 0.0001271398 3.3486177e-05 4.818654e-05 0.00029974669 -212.51128 0 1987300 -212.51128 -212.51128 1.1312886e-06 1.6835355e-06 4.74084e-07 1.2362464e-06 -212.51128 0 1987400 -212.51128 -212.51128 -5.9017592e-09 7.5841584e-09 -4.6868022e-08 2.1578586e-08 -212.51128 0 1987485 -212.51128 -212.51128 1.1969379e-10 -1.1078295e-09 -2.5799545e-09 4.0468654e-09 -212.51128 0 Loop time of 18.2492 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.511275832 -212.51128003 -212.51128003 Force two-norm initial, final = 0.0254158 1.56183e-11 Force max component initial, final = 0.0236039 1.26726e-11 Final line search alpha, max atom move = 1 1.26726e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.038 | 17.038 | 17.038 | 0.0 | 93.36 Neigh | 0.005702 | 0.005702 | 0.005702 | 0.0 | 0.03 Comm | 0.28797 | 0.28797 | 0.28797 | 0.0 | 1.58 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.01 Other | | 0.9155 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987485 -212.49322 -212.49322 3.455434 -102.24031 74.960951 37.645665 -212.49322 0 1987500 -212.49344 -212.49344 -2.8335204 1.5248347 -6.9406066 -3.0847894 -212.49344 0 1987600 -212.49347 -212.49347 0.32646479 0.39750796 -0.21592598 0.79781239 -212.49347 0 1987700 -212.49347 -212.49347 -0.22178964 -0.36536262 -0.41817746 0.11817116 -212.49347 0 1987800 -212.49347 -212.49347 -0.0028398986 -0.0060714838 -0.0082595271 0.0058113152 -212.49347 0 1987900 -212.49347 -212.49347 0.0046488132 0.0092457786 0.0062060426 -0.0015053817 -212.49347 0 1988000 -212.49347 -212.49347 0.0070827868 0.0048515987 0.013382436 0.0030143258 -212.49347 0 1988100 -212.49347 -212.49347 0.0015984396 0.0019400212 0.0016111347 0.0012441628 -212.49347 0 1988200 -212.49347 -212.49347 8.1657558e-07 -4.6457628e-05 5.3709025e-05 -4.8016709e-06 -212.49347 0 1988300 -212.49347 -212.49347 -7.6691783e-05 -9.7700801e-05 -7.3238656e-05 -5.9135891e-05 -212.49347 0 1988400 -212.49347 -212.49347 -5.6625851e-05 -1.1430765e-05 -0.00032063508 0.00016218829 -212.49347 0 1988416 -212.49347 -212.49347 -0.00011801347 -0.00014887287 0.00038530705 -0.0005904746 -212.49347 0 Loop time of 28.6652 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 = -212.493215665 -212.493470571 -212.493470571 Force two-norm initial, final = 0.415029 2.34293e-06 Force max component initial, final = 0.320154 1.84883e-06 Final line search alpha, max atom move = 1 1.84883e-06 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.77 | 26.77 | 26.77 | 0.0 | 93.39 Neigh | 0.24579 | 0.24579 | 0.24579 | 0.0 | 0.86 Comm | 0.50938 | 0.50938 | 0.50938 | 0.0 | 1.78 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.01 Other | | 1.137 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 1988416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988416 -212.47073 -212.47073 6.5017383 -94.018259 67.704847 45.818627 -212.47073 0 1988500 -212.47103 -212.47103 -0.14204603 0.45012627 -0.34832342 -0.52794094 -212.47103 0 1988600 -212.47103 -212.47103 -0.60709307 -0.76077836 -0.20317066 -0.85733019 -212.47103 0 1988700 -212.47104 -212.47104 -0.16188621 -0.50964027 -0.32502155 0.34900319 -212.47104 0 1988800 -212.47104 -212.47104 0.041830487 0.12467028 -0.05798843 0.058809615 -212.47104 0 1988900 -212.47104 -212.47104 0.056973321 -0.010998473 0.11996034 0.061958099 -212.47104 0 1988997 -212.47104 -212.47104 -0.0019720736 -0.0058790481 -0.00055373391 0.00051656126 -212.47104 0 Loop time of 18.3152 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 = -212.470726152 -212.471035814 -212.471035814 Force two-norm initial, final = 0.391717 1.86507e-05 Force max component initial, final = 0.294415 1.8418e-05 Final line search alpha, max atom move = 1 1.8418e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.61 | 16.61 | 16.61 | 0.0 | 90.69 Neigh | 0.61139 | 0.61139 | 0.61139 | 0.0 | 3.34 Comm | 0.29365 | 0.29365 | 0.29365 | 0.0 | 1.60 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.01 Other | | 0.7984 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1988997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988997 -212.44725 -212.44725 9.2855268 -81.523847 57.629958 51.75047 -212.44725 0 1989000 -212.44734 -212.44734 -5.1166012 -7.7200983 -16.076611 8.4469055 -212.44734 0 1989100 -212.44757 -212.44757 -0.91649453 -0.75977756 -0.083922056 -1.905784 -212.44757 0 1989200 -212.44757 -212.44757 -0.02078056 -0.089130968 -0.0018154119 0.0286047 -212.44757 0 1989300 -212.44757 -212.44757 0.10737916 0.20686721 0.069097593 0.046172674 -212.44757 0 1989400 -212.44757 -212.44757 -0.057201726 -0.024399132 -0.088421413 -0.058784634 -212.44757 0 1989500 -212.44757 -212.44757 -0.0013003199 -0.0030371942 -0.0014235392 0.00055977384 -212.44757 0 1989531 -212.44757 -212.44757 0.00021201631 0.00011355113 0.00046835695 5.4140842e-05 -212.44757 0 Loop time of 16.9647 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 = -212.447252629 -212.447571969 -212.447571969 Force two-norm initial, final = 0.354084 2.4199e-06 Force max component initial, final = 0.255299 1.46644e-06 Final line search alpha, max atom move = 1 1.46644e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.234 | 15.234 | 15.234 | 0.0 | 89.80 Neigh | 0.64652 | 0.64652 | 0.64652 | 0.0 | 3.81 Comm | 0.34739 | 0.34739 | 0.34739 | 0.0 | 2.05 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.12 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.01 Other | | 0.7142 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1989531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989531 -212.42601 -212.42601 4.8498475 -70.53762 45.476466 39.610696 -212.42601 0 1989600 -212.42624 -212.42624 0.45608157 1.1373262 0.64097713 -0.41005863 -212.42624 0 1989700 -212.42624 -212.42624 -0.22756303 -0.69754308 0.70871059 -0.69385661 -212.42624 0 1989800 -212.42624 -212.42624 -0.1795865 0.4687965 -0.68349746 -0.32405854 -212.42624 0 1989900 -212.42624 -212.42624 0.011359045 -0.09764925 0.080204983 0.051521402 -212.42624 0 1990000 -212.42625 -212.42625 -0.00089136625 0.016676999 -0.0066913092 -0.012659789 -212.42625 0 1990100 -212.42625 -212.42625 0.00092908046 0.0020085827 0.0015611101 -0.00078245142 -212.42625 0 1990200 -212.42625 -212.42625 0.00094960987 0.002342062 -0.00137346 0.0018802276 -212.42625 0 1990300 -212.42625 -212.42625 0.0001072302 0.00010106238 0.0001143189 0.00010630931 -212.42625 0 1990313 -212.42625 -212.42625 1.6475623e-06 2.0724555e-06 1.9494858e-06 9.2074553e-07 -212.42625 0 Loop time of 24.1812 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.42601018 -212.426245265 -212.426245265 Force two-norm initial, final = 0.292537 1.12092e-08 Force max component initial, final = 0.220909 6.49248e-09 Final line search alpha, max atom move = 1 6.49248e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.474 | 22.474 | 22.474 | 0.0 | 92.94 Neigh | 0.26154 | 0.26154 | 0.26154 | 0.0 | 1.08 Comm | 0.35868 | 0.35868 | 0.35868 | 0.0 | 1.48 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.09 Other | | 1.065 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990313 -212.40929 -212.40929 7.2532381 -51.174458 34.096496 38.837676 -212.40929 0 1990400 -212.40944 -212.40944 -0.15343971 0.2872281 -0.64289591 -0.10465133 -212.40944 0 1990500 -212.40944 -212.40944 0.058332296 -0.1159013 0.22987357 0.061024614 -212.40944 0 1990600 -212.40944 -212.40944 0.091518122 -0.35852506 0.32114138 0.31193805 -212.40944 0 1990700 -212.40945 -212.40945 0.063213549 -0.1341208 0.14959293 0.17416852 -212.40945 0 1990800 -212.40945 -212.40945 5.6802329e-05 0.00055539536 0.001956863 -0.0023418514 -212.40945 0 1990824 -212.40945 -212.40945 0.00025508354 0.0012308308 -0.0071374237 0.0066718435 -212.40945 0 Loop time of 15.9643 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.409289027 -212.409445195 -212.409445195 Force two-norm initial, final = 0.229323 3.0924e-05 Force max component initial, final = 0.160272 2.23516e-05 Final line search alpha, max atom move = 1 2.23516e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 92.58 Neigh | 0.27485 | 0.27485 | 0.27485 | 0.0 | 1.72 Comm | 0.30088 | 0.30088 | 0.30088 | 0.0 | 1.88 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.6071 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 1990824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990824 -212.39889 -212.39889 4.5615234 -27.089204 19.729094 21.04468 -212.39889 0 1990900 -212.39895 -212.39895 -0.41904956 -0.12877784 -0.82811124 -0.3002596 -212.39895 0 1991000 -212.39895 -212.39895 -0.027594063 0.064120397 -0.19788048 0.050977889 -212.39895 0 1991100 -212.39895 -212.39895 -0.082076738 -0.11198386 -0.13171247 -0.0025338874 -212.39895 0 1991200 -212.39895 -212.39895 -0.0082089004 -0.0077340845 -0.0097457941 -0.0071468227 -212.39895 0 1991300 -212.39895 -212.39895 -0.0088284969 -0.016715073 -0.00077885479 -0.0089915623 -212.39895 0 1991400 -212.39895 -212.39895 -0.016511111 -0.038977462 0.0038780884 -0.014433959 -212.39895 0 1991445 -212.39895 -212.39895 0.0048450111 0.0075637438 -0.0017384715 0.0087097611 -212.39895 0 Loop time of 19.0633 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 = -212.398893444 -212.398952157 -212.398952157 Force two-norm initial, final = 0.125029 6.09644e-05 Force max component initial, final = 0.084844 2.72783e-05 Final line search alpha, max atom move = 1 2.72783e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.766 | 17.766 | 17.766 | 0.0 | 93.20 Neigh | 0.062802 | 0.062802 | 0.062802 | 0.0 | 0.33 Comm | 0.30331 | 0.30331 | 0.30331 | 0.0 | 1.59 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.01 Other | | 0.9288 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 1991445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991445 -212.39595 -212.39595 -1.4851075 -6.0160504 3.2081256 -1.6473977 -212.39595 0 1991500 -212.39596 -212.39596 -0.15747179 -0.16293074 -0.093764848 -0.21571979 -212.39596 0 1991600 -212.39596 -212.39596 0.0010427818 0.0010544051 0.0070915137 -0.0050175734 -212.39596 0 1991700 -212.39596 -212.39596 -0.0040178207 -0.0065749813 -0.0020648602 -0.0034136205 -212.39596 0 1991800 -212.39596 -212.39596 -0.00059038648 -0.00057213782 -0.00069967057 -0.00049935104 -212.39596 0 1991835 -212.39596 -212.39596 -1.1011458e-07 -3.9070104e-06 1.7354013e-06 1.8412653e-06 -212.39596 0 Loop time of 11.9134 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.395954812 -212.395959467 -212.395959467 Force two-norm initial, final = 0.0227023 5.06403e-07 Force max component initial, final = 0.0188431 1.399e-07 Final line search alpha, max atom move = 0.5 6.99499e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 93.63 Neigh | 0.0058167 | 0.0058167 | 0.0058167 | 0.0 | 0.05 Comm | 0.2228 | 0.2228 | 0.2228 | 0.0 | 1.87 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.01 Other | | 0.5296 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1991835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991835 -212.40069 -212.40069 -0.95624663 11.054741 -9.8828174 -4.0406633 -212.40069 0 1991900 -212.40069 -212.40069 -0.21086655 -0.38702827 -0.18843044 -0.057140944 -212.40069 0 1992000 -212.40069 -212.40069 -0.1229165 0.018803232 -0.2084296 -0.17912313 -212.40069 0 1992100 -212.4007 -212.4007 -0.047212003 -0.074810915 0.0036545269 -0.070479621 -212.4007 0 1992200 -212.4007 -212.4007 -0.040405397 -0.058544317 -0.011726597 -0.050945278 -212.4007 0 1992300 -212.4007 -212.4007 -1.0868215e-05 -1.542484e-05 -1.1633858e-05 -5.5459463e-06 -212.4007 0 1992400 -212.4007 -212.4007 7.5568731e-08 -1.9732557e-06 2.1388644e-06 6.1097448e-08 -212.4007 0 1992500 -212.4007 -212.4007 -3.5314279e-09 -7.2543928e-08 -1.8464826e-09 6.3796127e-08 -212.4007 0 1992559 -212.4007 -212.4007 -3.5037283e-09 -3.6991825e-09 -3.6283022e-09 -3.1837004e-09 -212.4007 0 Loop time of 22.0506 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.400685287 -212.400695019 -212.400695019 Force two-norm initial, final = 0.0487323 2.2303e-11 Force max component initial, final = 0.0346247 1.15857e-11 Final line search alpha, max atom move = 1 1.15857e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.722 | 20.722 | 20.722 | 0.0 | 93.97 Neigh | 0.0058272 | 0.0058272 | 0.0058272 | 0.0 | 0.03 Comm | 0.39068 | 0.39068 | 0.39068 | 0.0 | 1.77 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 0.9301 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 1992559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992559 -212.41267 -212.41267 -8.3999452 31.478854 -26.543684 -30.135006 -212.41267 0 1992600 -212.41274 -212.41274 0.45336142 0.20951452 -1.6700888 2.8206585 -212.41274 0 1992700 -212.41275 -212.41275 -0.70690217 -1.0414236 -0.75795044 -0.32133247 -212.41275 0 1992800 -212.41275 -212.41275 0.00073233402 0.0041848683 -0.0014342314 -0.00055363484 -212.41275 0 1992900 -212.41275 -212.41275 0.0003491558 -0.00037035794 0.00076462351 0.00065320185 -212.41275 0 1993000 -212.41275 -212.41275 -3.9017012e-06 -1.2731536e-05 -8.9838082e-06 1.0010241e-05 -212.41275 0 1993096 -212.41275 -212.41275 -7.8298311e-09 4.877375e-10 -1.2290356e-08 -1.1686875e-08 -212.41275 0 Loop time of 16.6248 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.412665668 -212.412746821 -212.412746821 Force two-norm initial, final = 0.160903 4.56913e-10 Force max component initial, final = 0.0985947 1.10164e-10 Final line search alpha, max atom move = 0.5 5.5082e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.43 | 15.43 | 15.43 | 0.0 | 92.81 Neigh | 0.27247 | 0.27247 | 0.27247 | 0.0 | 1.64 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 1.23 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.01 Other | | 0.7168 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 1993096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993096 -212.43073 -212.43073 -8.6302632 50.70906 -37.352951 -39.246899 -212.43073 0 1993100 -212.4308 -212.4308 20.828735 5.0995996 -1.7541084 59.140715 -212.4308 0 1993200 -212.4309 -212.4309 -0.16848942 -0.66988451 0.62560935 -0.46119311 -212.4309 0 1993300 -212.4309 -212.4309 -0.022177977 0.012606169 0.013264922 -0.092405024 -212.4309 0 1993400 -212.4309 -212.4309 -0.0025394428 -0.038484065 0.015616112 0.015249625 -212.4309 0 1993500 -212.4309 -212.4309 -0.00085579692 -0.00086141206 -0.00090091752 -0.00080506117 -212.4309 0 1993600 -212.4309 -212.4309 -3.6139703e-05 -4.8856253e-05 -2.8466538e-05 -3.109632e-05 -212.4309 0 1993700 -212.4309 -212.4309 -1.4234541e-07 2.7845627e-08 -8.9298229e-08 -3.6558364e-07 -212.4309 0 1993800 -212.4309 -212.4309 1.2124694e-08 1.7162e-09 2.7695066e-08 6.9628157e-09 -212.4309 0 1993873 -212.4309 -212.4309 1.2386287e-10 -2.4103029e-10 1.532331e-10 4.5938579e-10 -212.4309 0 Loop time of 24.0755 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 = -212.430725164 -212.430900108 -212.430900108 Force two-norm initial, final = 0.234067 2.16035e-12 Force max component initial, final = 0.158817 1.43885e-12 Final line search alpha, max atom move = 1 1.43885e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.436 | 22.436 | 22.436 | 0.0 | 93.19 Neigh | 0.20742 | 0.20742 | 0.20742 | 0.0 | 0.86 Comm | 0.38306 | 0.38306 | 0.38306 | 0.0 | 1.59 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.09 Other | | 1.026 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 1993873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993873 -212.45304 -212.45304 -8.0865986 68.018474 -49.602595 -42.675674 -212.45304 0 1993900 -212.45328 -212.45328 -2.1712459 -2.5879543 -2.0287221 -1.8970612 -212.45328 0 1994000 -212.4533 -212.4533 0.14295613 1.1706817 0.02696238 -0.76877564 -212.4533 0 1994100 -212.4533 -212.4533 -0.026552889 0.083744542 -0.19450022 0.031097012 -212.4533 0 1994200 -212.4533 -212.4533 0.0038439532 -0.016406649 0.014588152 0.013350356 -212.4533 0 1994300 -212.4533 -212.4533 -0.0001165046 5.3839287e-05 -0.00074640113 0.00034304803 -212.4533 0 1994400 -212.4533 -212.4533 -7.3295485e-07 6.4416765e-06 -1.3996493e-05 5.3559518e-06 -212.4533 0 1994500 -212.4533 -212.4533 2.7202523e-08 1.1427607e-07 -1.0377392e-06 1.0050706e-06 -212.4533 0 1994600 -212.4533 -212.4533 3.9209062e-09 4.2182773e-08 -9.1048018e-09 -2.1315253e-08 -212.4533 0 1994700 -212.4533 -212.4533 1.2601823e-09 1.014578e-09 4.6707739e-11 2.7192612e-09 -212.4533 0 1994781 -212.4533 -212.4533 8.4122248e-11 8.1261598e-11 -2.3113631e-11 1.9421878e-10 -212.4533 0 Loop time of 27.9439 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 = -212.453043704 -212.453297417 -212.453297417 Force two-norm initial, final = 0.2975 1.41246e-12 Force max component initial, final = 0.213017 6.08288e-13 Final line search alpha, max atom move = 1 6.08288e-13 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.132 | 26.132 | 26.132 | 0.0 | 93.51 Neigh | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.51 Comm | 0.55526 | 0.55526 | 0.55526 | 0.0 | 1.99 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.0023327 | 0.0023327 | 0.0023327 | 0.0 | 0.01 Other | | 1.112 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 1994781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994781 -212.47691 -212.47691 -10.218825 83.191681 -60.965911 -52.882246 -212.47691 0 1994800 -212.47719 -212.47719 2.0870725 -2.0218505 15.422327 -7.1392587 -212.47719 0 1994900 -212.47723 -212.47723 0.33136348 0.87761687 1.0599601 -0.94348652 -212.47723 0 1995000 -212.47723 -212.47723 0.028033393 -0.12946459 0.26827118 -0.054706413 -212.47723 0 1995100 -212.47723 -212.47723 0.28369454 0.17874532 0.28187196 0.39046634 -212.47723 0 1995200 -212.47723 -212.47723 -0.011313601 -0.01019392 -0.010544084 -0.0132028 -212.47723 0 1995300 -212.47723 -212.47723 -0.027680512 -0.034943867 -0.031150481 -0.016947188 -212.47723 0 1995356 -212.47723 -212.47723 2.2670727e-05 -0.00011711804 0.00022866451 -4.3534287e-05 -212.47723 0 Loop time of 17.9923 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.476908525 -212.477234789 -212.477234789 Force two-norm initial, final = 0.364768 2.14045e-06 Force max component initial, final = 0.260522 7.16224e-07 Final line search alpha, max atom move = 1 7.16224e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.563 | 16.563 | 16.563 | 0.0 | 92.06 Neigh | 0.33218 | 0.33218 | 0.33218 | 0.0 | 1.85 Comm | 0.34402 | 0.34402 | 0.34402 | 0.0 | 1.91 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.01 Other | | 0.7512 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1995356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995356 -212.49907 -212.49907 -11.349268 89.737517 -71.633238 -52.152084 -212.49907 0 1995400 -212.49938 -212.49938 0.80180163 0.77189357 0.67216853 0.96134278 -212.49938 0 1995500 -212.4994 -212.4994 0.40212829 0.48998016 0.86271087 -0.14630617 -212.4994 0 1995600 -212.4994 -212.4994 0.049940541 0.0871919 0.10897948 -0.046349752 -212.4994 0 1995700 -212.4994 -212.4994 -0.0020241439 -0.0072402772 0.0037595604 -0.0025917148 -212.4994 0 1995800 -212.4994 -212.4994 -7.1451305e-06 -1.8433457e-05 -2.044783e-05 1.7445895e-05 -212.4994 0 1995900 -212.4994 -212.4994 6.703425e-09 -1.6756537e-07 3.9370308e-08 1.4830533e-07 -212.4994 0 1996000 -212.4994 -212.4994 -3.223833e-09 -1.0421191e-08 6.7599069e-09 -6.0102149e-09 -212.4994 0 1996072 -212.4994 -212.4994 1.1710835e-10 -1.4241589e-10 2.6270708e-10 2.3103385e-10 -212.4994 0 Loop time of 22.2862 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.499073103 -212.499396007 -212.499396007 Force two-norm initial, final = 0.396342 3.28868e-12 Force max component initial, final = 0.281003 8.22837e-13 Final line search alpha, max atom move = 1 8.22837e-13 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.334 | 20.334 | 20.334 | 0.0 | 91.24 Neigh | 0.56045 | 0.56045 | 0.56045 | 0.0 | 2.51 Comm | 0.32966 | 0.32966 | 0.32966 | 0.0 | 1.48 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.01 Other | | 1.06 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 1996072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996072 -212.51571 -212.51571 -8.1703883 93.564119 -78.557152 -39.518132 -212.51571 0 1996100 -212.51593 -212.51593 -1.2828297 4.3498513 -6.8420048 -1.3563355 -212.51593 0 1996200 -212.51595 -212.51595 0.007329864 0.039901972 -0.034993309 0.017080929 -212.51595 0 1996300 -212.51595 -212.51595 0.011980282 0.042725322 -0.053562687 0.046778211 -212.51595 0 1996400 -212.51595 -212.51595 0.00880925 -0.0041215748 0.0043329709 0.026216354 -212.51595 0 1996500 -212.51595 -212.51595 0.011007695 0.0029401355 0.017355462 0.012727489 -212.51595 0 1996600 -212.51595 -212.51595 6.1517658e-07 1.4514752e-06 4.0924233e-06 -3.6983687e-06 -212.51595 0 1996700 -212.51595 -212.51595 -1.2890055e-07 -1.8631751e-07 -5.566286e-08 -1.4472129e-07 -212.51595 0 1996755 -212.51595 -212.51595 -3.2344446e-11 -7.1495977e-10 -2.0588937e-09 2.6768201e-09 -212.51595 0 Loop time of 21.1706 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.515708378 -212.515948327 -212.515948327 Force two-norm initial, final = 0.402852 2.06179e-11 Force max component initial, final = 0.292966 8.38218e-12 Final line search alpha, max atom move = 1 8.38218e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.571 | 19.571 | 19.571 | 0.0 | 92.45 Neigh | 0.23627 | 0.23627 | 0.23627 | 0.0 | 1.12 Comm | 0.35812 | 0.35812 | 0.35812 | 0.0 | 1.69 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.01 Other | | 1.003 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1996755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996755 -212.52275 -212.52275 -2.9414208 89.636501 -83.346575 -15.114188 -212.52275 0 1996800 -212.52288 -212.52288 -0.018524617 -0.096063545 -0.31702718 0.35751688 -212.52288 0 1996900 -212.52288 -212.52288 0.19176332 -0.061391489 -0.0063716131 0.64305307 -212.52288 0 1997000 -212.52288 -212.52288 -0.027773199 -0.025268983 -0.023781392 -0.034269222 -212.52288 0 1997100 -212.52288 -212.52288 0.0011947844 -0.0026851564 0.0042140756 0.002055434 -212.52288 0 1997200 -212.52288 -212.52288 -0.00017242041 -0.0006033263 0.00028793278 -0.0002018677 -212.52288 0 1997300 -212.52288 -212.52288 -6.4854825e-07 -3.6586149e-06 1.1121248e-05 -9.4082782e-06 -212.52288 0 1997400 -212.52288 -212.52288 -7.0525134e-09 -1.0789994e-08 -6.7439248e-09 -3.6236216e-09 -212.52288 0 1997500 -212.52288 -212.52288 -2.1776113e-09 -7.1525937e-09 4.5485388e-09 -3.9287789e-09 -212.52288 0 1997600 -212.52288 -212.52288 -2.6999712e-09 -8.0878178e-09 -4.4407893e-09 4.4286934e-09 -212.52288 0 1997700 -212.52288 -212.52288 -3.8840964e-10 5.018487e-10 -8.314431e-10 -8.3563451e-10 -212.52288 0 1997711 -212.52288 -212.52288 -1.101452e-09 -2.7918609e-09 1.4761016e-09 -1.9885965e-09 -212.52288 0 Loop time of 29.2832 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.52275006 -212.522883113 -212.522883113 Force two-norm initial, final = 0.386316 1.1741e-11 Force max component initial, final = 0.280654 8.73768e-12 Final line search alpha, max atom move = 1 8.73768e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.405 | 27.405 | 27.405 | 0.0 | 93.59 Neigh | 0.053988 | 0.053988 | 0.053988 | 0.0 | 0.18 Comm | 0.46701 | 0.46701 | 0.46701 | 0.0 | 1.59 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 0.01 Other | | 1.354 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1997711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997711 -212.51629 -212.51629 2.8355695 78.827524 -85.018832 14.698016 -212.51629 0 1997800 -212.51641 -212.51641 -1.2068666 -1.4999486 -0.71573466 -1.4049165 -212.51641 0 1997900 -212.51641 -212.51641 -0.22872559 -0.039054871 -0.21044599 -0.4366759 -212.51641 0 1998000 -212.51641 -212.51641 -0.18251049 -0.32698035 -0.22024203 -0.00030908884 -212.51641 0 1998100 -212.51641 -212.51641 -0.0025668186 0.012932321 -0.020794134 0.00016135757 -212.51641 0 1998200 -212.51641 -212.51641 -0.0049925597 -0.0034384098 -0.0084471345 -0.0030921348 -212.51641 0 1998300 -212.51641 -212.51641 -0.0023051826 -0.00098310161 -0.006310122 0.00037767568 -212.51641 0 1998400 -212.51641 -212.51641 0.00016043425 0.00015006476 -0.00013531838 0.00046655638 -212.51641 0 1998464 -212.51641 -212.51641 6.4114839e-06 -7.6322746e-05 -8.0911319e-05 0.00017646852 -212.51641 0 Loop time of 23.1521 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 = -212.516288064 -212.51641161 -212.51641161 Force two-norm initial, final = 0.366107 6.54155e-07 Force max component initial, final = 0.266191 5.52504e-07 Final line search alpha, max atom move = 1 5.52504e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.438 | 21.438 | 21.438 | 0.0 | 92.60 Neigh | 0.38386 | 0.38386 | 0.38386 | 0.0 | 1.66 Comm | 0.31327 | 0.31327 | 0.31327 | 0.0 | 1.35 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.03848 | 0.03848 | 0.03848 | 0.0 | 0.17 Other | | 0.9781 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1998464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998464 -212.49377 -212.49377 9.5967579 60.366301 -83.847622 52.271594 -212.49377 0 1998500 -212.49407 -212.49407 0.35758485 0.55720008 -0.4258667 0.94142116 -212.49407 0 1998600 -212.49409 -212.49409 0.060195669 0.17849292 0.19530279 -0.1932087 -212.49409 0 1998700 -212.4941 -212.4941 -0.036484767 0.078669595 -0.021338387 -0.16678551 -212.4941 0 1998800 -212.4941 -212.4941 -0.01867233 0.0078264498 -0.014545911 -0.049297528 -212.4941 0 1998900 -212.4941 -212.4941 -0.015071263 0.018911619 -0.015813822 -0.048311585 -212.4941 0 1999000 -212.4941 -212.4941 -0.00038375437 0.00024001877 0.0016020776 -0.0029933595 -212.4941 0 1999100 -212.4941 -212.4941 -4.9525044e-06 -1.1333694e-05 2.3494643e-05 -2.7018462e-05 -212.4941 0 1999200 -212.4941 -212.4941 -5.1635205e-09 -1.2747877e-08 1.0891553e-08 -1.3634237e-08 -212.4941 0 1999234 -212.4941 -212.4941 5.9104469e-08 2.4118398e-09 2.7090814e-08 1.4781075e-07 -212.4941 0 Loop time of 23.9232 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.493769254 -212.494095604 -212.494095604 Force two-norm initial, final = 0.364305 7.13224e-10 Force max component initial, final = 0.26253 4.62757e-10 Final line search alpha, max atom move = 1 4.62757e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.247 | 22.247 | 22.247 | 0.0 | 92.99 Neigh | 0.29578 | 0.29578 | 0.29578 | 0.0 | 1.24 Comm | 0.35874 | 0.35874 | 0.35874 | 0.0 | 1.50 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.01 Other | | 1.019 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1999234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999234 -212.45404 -212.45404 16.191684 39.687469 -78.986241 87.873825 -212.45404 0 1999300 -212.45484 -212.45484 4.6553009 10.815743 0.69534573 2.4548141 -212.45484 0 1999400 -212.45486 -212.45486 0.84121701 1.3418328 1.1103279 0.0714903 -212.45486 0 1999500 -212.45486 -212.45486 0.34080207 0.24942934 0.33146193 0.44151494 -212.45486 0 1999600 -212.45486 -212.45486 -0.16958573 -0.22973421 -0.26377896 -0.015244019 -212.45486 0 1999700 -212.45486 -212.45486 0.13823671 0.15230571 0.17626512 0.086139314 -212.45486 0 1999800 -212.45486 -212.45486 0.044210774 0.051961752 -0.010848966 0.091519537 -212.45486 0 1999900 -212.45486 -212.45486 -0.0029447328 -0.0025924149 -0.014596414 0.00835463 -212.45486 0 2000000 -212.45486 -212.45486 0.00011324901 0.00011643638 9.0728246e-05 0.0001325824 -212.45486 0 2000094 -212.45486 -212.45486 2.7224916e-08 6.3648013e-07 -1.2867299e-07 -4.2613239e-07 -212.45486 0 Loop time of 26.7297 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 = -212.454044648 -212.454861026 -212.454861026 Force two-norm initial, final = 0.395252 3.0851e-09 Force max component initial, final = 0.275153 1.99287e-09 Final line search alpha, max atom move = 1 1.99287e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.588 | 24.588 | 24.588 | 0.0 | 91.99 Neigh | 0.41583 | 0.41583 | 0.41583 | 0.0 | 1.56 Comm | 0.50855 | 0.50855 | 0.50855 | 0.0 | 1.90 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.02248 | 0.02248 | 0.02248 | 0.0 | 0.08 Other | | 1.194 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 2000094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000094 -212.39798 -212.39798 21.031078 13.380524 -72.172168 121.88488 -212.39798 0 2000100 -212.39894 -212.39894 -0.55268844 0.082838264 3.764296 -5.5051996 -212.39894 0 2000200 -212.39942 -212.39942 -3.8936766 -2.7509663 -4.3347301 -4.5953333 -212.39942 0 2000300 -212.39944 -212.39944 0.47835063 1.2219483 1.0232094 -0.81010579 -212.39944 0 2000400 -212.39944 -212.39944 0.57081147 -0.5618822 1.0408749 1.2334417 -212.39944 0 2000500 -212.39945 -212.39945 -0.10720408 -0.34469579 0.0036823809 0.019401164 -212.39945 0 2000600 -212.39945 -212.39945 -0.012827472 -0.093484532 0.11140755 -0.056405436 -212.39945 0 2000700 -212.39945 -212.39945 0.023133644 -0.0044503513 0.14764848 -0.073797201 -212.39945 0 2000800 -212.39945 -212.39945 0.03415153 0.092081385 -0.03313567 0.043508876 -212.39945 0 2000900 -212.39945 -212.39945 0.00086251461 -0.01461597 -0.0070286536 0.024232167 -212.39945 0 2001000 -212.39945 -212.39945 0.0012948553 0.0030839407 -0.0058996001 0.0067002254 -212.39945 0 2001100 -212.39945 -212.39945 -0.0045120771 -0.0064076313 -0.0026150105 -0.0045135894 -212.39945 0 2001200 -212.39945 -212.39945 0.0074459865 0.0067168349 -0.0078658898 0.023487015 -212.39945 0 2001300 -212.39945 -212.39945 0.0018439888 0.0018065891 0.0019313771 0.0017940001 -212.39945 0 2001400 -212.39945 -212.39945 2.7170235e-07 -1.5666286e-06 -1.9838699e-06 4.3656056e-06 -212.39945 0 2001500 -212.39945 -212.39945 1.7017135e-08 -1.8473322e-07 -2.3809419e-07 4.7387881e-07 -212.39945 0 2001600 -212.39945 -212.39945 1.2691942e-08 -2.1891467e-10 2.1928066e-08 1.6366674e-08 -212.39945 0 2001672 -212.39945 -212.39945 -2.8051805e-09 -5.0961682e-09 -1.7840329e-08 1.4520955e-08 -212.39945 0 Loop time of 48.9521 on 1 procs for 1578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397982972 -212.399446482 -212.399446482 Force two-norm initial, final = 0.454313 7.52978e-11 Force max component initial, final = 0.381691 5.58897e-11 Final line search alpha, max atom move = 1 5.58897e-11 Iterations, force evaluations = 1578 3155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.368 | 45.368 | 45.368 | 0.0 | 92.68 Neigh | 0.83856 | 0.83856 | 0.83856 | 0.0 | 1.71 Comm | 0.65746 | 0.65746 | 0.65746 | 0.0 | 1.34 Output | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.00 Modify | 0.0038698 | 0.0038698 | 0.0038698 | 0.0 | 0.01 Other | | 2.083 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 2001672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001672 -212.32803 -212.32803 32.795535 -6.9519914 -62.728787 168.06738 -212.32803 0 2001700 -212.3301 -212.3301 -1.4437831 -5.6540083 -3.532208 4.8548671 -212.3301 0 2001800 -212.33039 -212.33039 -0.34302257 -0.21091149 -0.43765101 -0.38050521 -212.33039 0 2001900 -212.3304 -212.3304 -0.70636337 -0.8275452 0.1528869 -1.4444318 -212.3304 0 2002000 -212.33041 -212.33041 -0.014997123 -0.18731064 -0.041938839 0.18425811 -212.33041 0 2002100 -212.33041 -212.33041 -0.009935237 -0.0091018337 0.002064662 -0.022768539 -212.33041 0 2002200 -212.33041 -212.33041 -0.012240454 -0.021977535 -0.0068189267 -0.0079248992 -212.33041 0 2002300 -212.33041 -212.33041 -0.00018622777 -0.00017023016 -0.00028361429 -0.00010483887 -212.33041 0 2002400 -212.33041 -212.33041 -2.1491581e-06 5.9767273e-07 -4.7401278e-06 -2.3050192e-06 -212.33041 0 2002421 -212.33041 -212.33041 -4.4133991e-08 7.1490678e-08 1.1647708e-07 -3.2036973e-07 -212.33041 0 Loop time of 23.7959 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.328032022 -212.330405768 -212.330405768 Force two-norm initial, final = 0.573446 3.27459e-08 Force max component initial, final = 0.526386 7.15677e-09 Final line search alpha, max atom move = 1 7.15677e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 90.68 Neigh | 0.74906 | 0.74906 | 0.74906 | 0.0 | 3.15 Comm | 0.41501 | 0.41501 | 0.41501 | 0.0 | 1.74 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.038306 | 0.038306 | 0.038306 | 0.0 | 0.16 Other | | 1.015 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 2002421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002421 -212.24831 -212.24831 37.962774 -27.980227 -53.482936 195.35148 -212.24831 0 2002500 -212.25131 -212.25131 -4.0442662 -7.210002 -7.91492 2.9921234 -212.25131 0 2002600 -212.25141 -212.25141 2.4215483 1.5727968 3.9223653 1.7694827 -212.25141 0 2002700 -212.25141 -212.25141 0.49518623 0.54943235 0.51463093 0.42149541 -212.25141 0 2002800 -212.25141 -212.25141 0.020178449 0.16913988 0.24449065 -0.35309519 -212.25141 0 2002900 -212.25141 -212.25141 0.00010379527 -0.0028441123 0.0073278309 -0.0041723329 -212.25141 0 2003000 -212.25141 -212.25141 -0.00010971096 -0.0010397043 0.00080163107 -9.1059684e-05 -212.25141 0 2003100 -212.25141 -212.25141 -3.4733442e-06 -1.360144e-05 4.7309253e-07 2.7083148e-06 -212.25141 0 2003200 -212.25141 -212.25141 2.8667332e-08 2.3757712e-08 3.0043884e-08 3.22004e-08 -212.25141 0 2003300 -212.25141 -212.25141 2.2585319e-09 1.930128e-09 5.1589925e-10 4.3295683e-09 -212.25141 0 2003370 -212.25141 -212.25141 3.8185511e-11 6.1336905e-11 4.8556259e-10 -4.3234297e-10 -212.25141 0 Loop time of 30.3171 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 = -212.248310577 -212.251409713 -212.251409713 Force two-norm initial, final = 0.653574 2.63056e-12 Force max component initial, final = 0.611965 1.52165e-12 Final line search alpha, max atom move = 1 1.52165e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 90.33 Neigh | 1.1873 | 1.1873 | 1.1873 | 0.0 | 3.92 Comm | 0.46032 | 0.46032 | 0.46032 | 0.0 | 1.52 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.01 Other | | 1.281 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 150 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 : 2003370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003370 -212.16314 -212.16314 38.948613 -50.43581 -45.176728 212.45838 -212.16314 0 2003400 -212.16636 -212.16636 -3.8928894 5.539714 -6.3130887 -10.905294 -212.16636 0 2003500 -212.16667 -212.16667 -0.85565715 -1.9407733 1.40605 -2.0322481 -212.16667 0 2003600 -212.16668 -212.16668 -0.17231316 -0.47247787 0.16800036 -0.21246196 -212.16668 0 2003700 -212.16668 -212.16668 -0.17391706 -0.37537509 0.53123043 -0.6776065 -212.16668 0 2003800 -212.16668 -212.16668 0.037826831 0.050423026 0.058946981 0.0041104867 -212.16668 0 2003900 -212.16668 -212.16668 0.0071186685 0.010838405 0.0077793583 0.002738242 -212.16668 0 2004000 -212.16668 -212.16668 0.00077516354 -0.00084953525 0.0035585431 -0.00038351726 -212.16668 0 2004076 -212.16668 -212.16668 -5.4159276e-08 -2.755043e-07 4.7775756e-08 6.5250721e-08 -212.16668 0 Loop time of 22.2804 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.163143656 -212.166681348 -212.166681348 Force two-norm initial, final = 0.712693 6.73643e-08 Force max component initial, final = 0.665722 1.38217e-08 Final line search alpha, max atom move = 0.5 6.91087e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.156 | 20.156 | 20.156 | 0.0 | 90.47 Neigh | 0.55222 | 0.55222 | 0.55222 | 0.0 | 2.48 Comm | 0.43881 | 0.43881 | 0.43881 | 0.0 | 1.97 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.01 Other | | 1.131 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 2004076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004076 -212.0766 -212.0766 38.964319 -62.260097 -36.803997 215.95705 -212.0766 0 2004100 -212.07987 -212.07987 -9.9542974 -12.391299 -17.019436 -0.45215694 -212.07987 0 2004200 -212.08026 -212.08026 -0.52601038 -2.9560043 -1.2648021 2.6427753 -212.08026 0 2004300 -212.08027 -212.08027 0.40807009 0.56788514 0.45575179 0.20057335 -212.08027 0 2004400 -212.08027 -212.08027 -0.73035889 -0.68023013 -0.59377842 -0.91706812 -212.08027 0 2004500 -212.08027 -212.08027 0.036549176 0.20898369 -0.13805493 0.038718767 -212.08027 0 2004600 -212.08027 -212.08027 -0.0019941803 -0.019024038 0.019989211 -0.0069477138 -212.08027 0 2004700 -212.08027 -212.08027 -2.4970192e-05 -2.6986917e-05 -2.0747948e-05 -2.717571e-05 -212.08027 0 2004800 -212.08027 -212.08027 2.7438146e-07 2.4197988e-06 2.5391861e-06 -4.1358405e-06 -212.08027 0 2004900 -212.08027 -212.08027 1.4551419e-10 9.9385877e-10 -2.7784745e-10 -2.7946875e-10 -212.08027 0 2004955 -212.08027 -212.08027 7.8723054e-09 1.1477579e-08 3.0315572e-09 9.1077807e-09 -212.08027 0 Loop time of 27.54 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 = -212.076598425 -212.080271511 -212.080271511 Force two-norm initial, final = 0.728133 4.80449e-11 Force max component initial, final = 0.676864 3.59929e-11 Final line search alpha, max atom move = 1 3.59929e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.383 | 25.383 | 25.383 | 0.0 | 92.17 Neigh | 0.65832 | 0.65832 | 0.65832 | 0.0 | 2.39 Comm | 0.47322 | 0.47322 | 0.47322 | 0.0 | 1.72 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.08 Other | | 1.003 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 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 : 2004955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004955 -211.99242 -211.99242 37.250095 -71.092013 -29.310816 212.15311 -211.99242 0 2005000 -211.99565 -211.99565 -0.82432583 -3.4918178 -8.0013478 9.0201881 -211.99565 0 2005100 -211.99586 -211.99586 -1.2367273 -2.0539302 -4.9089942 3.2527424 -211.99586 0 2005200 -211.99588 -211.99588 0.92370023 1.1862482 0.30769336 1.2771592 -211.99588 0 2005300 -211.99588 -211.99588 0.49321204 0.16877255 0.53672138 0.77414219 -211.99588 0 2005400 -211.99588 -211.99588 0.086774951 0.075532027 0.080044847 0.10474798 -211.99588 0 2005500 -211.99588 -211.99588 0.059296707 -0.10325307 0.16222817 0.11891502 -211.99588 0 2005600 -211.99588 -211.99588 0.007802918 0.0072807531 -0.011089462 0.027217463 -211.99588 0 2005700 -211.99588 -211.99588 0.022193179 0.011845505 0.020396527 0.034337505 -211.99588 0 2005800 -211.99588 -211.99588 0.00026640509 -0.0037727846 0.0035340054 0.0010379945 -211.99588 0 2005900 -211.99588 -211.99588 -1.6599324e-05 -0.00013472036 -1.1005792e-05 9.5928185e-05 -211.99588 0 2005945 -211.99588 -211.99588 2.824613e-07 -1.0583808e-05 2.6313541e-06 8.799838e-06 -211.99588 0 Loop time of 31.7939 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.99242101 -211.995883266 -211.995883266 Force two-norm initial, final = 0.721313 4.47833e-08 Force max component initial, final = 0.66513 3.31999e-08 Final line search alpha, max atom move = 1 3.31999e-08 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.348 | 28.348 | 28.348 | 0.0 | 89.16 Neigh | 1.5152 | 1.5152 | 1.5152 | 0.0 | 4.77 Comm | 0.48333 | 0.48333 | 0.48333 | 0.0 | 1.52 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.038906 | 0.038906 | 0.038906 | 0.0 | 0.12 Other | | 1.408 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 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 = 186 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 : 2005945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005945 -211.9137 -211.9137 33.955453 -75.453755 -21.758517 199.07863 -211.9137 0 2006000 -211.91659 -211.91659 -0.33648745 0.86682523 -0.75451627 -1.1217713 -211.91659 0 2006100 -211.91672 -211.91672 -0.39527601 -0.099800139 -0.1235368 -0.96249108 -211.91672 0 2006200 -211.91672 -211.91672 -0.46493387 -0.60732523 -0.59108326 -0.1963931 -211.91672 0 2006300 -211.91672 -211.91672 -0.12544289 -0.14056442 -0.12998149 -0.10578275 -211.91672 0 2006400 -211.91672 -211.91672 0.01659131 0.055610877 0.029576835 -0.035413782 -211.91672 0 2006500 -211.91672 -211.91672 0.041480352 0.076750308 0.088119869 -0.040429122 -211.91672 0 2006600 -211.91672 -211.91672 0.020580617 0.021166425 0.018145046 0.02243038 -211.91672 0 2006700 -211.91672 -211.91672 -0.0051242115 0.010099544 -0.01633659 -0.0091355885 -211.91672 0 2006800 -211.91672 -211.91672 -0.0022359954 -0.0031090847 -0.00083282441 -0.0027660772 -211.91672 0 2006849 -211.91672 -211.91672 -0.00070259808 -0.00014622428 -0.00038436304 -0.0015772069 -211.91672 0 Loop time of 28.2267 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.913701588 -211.916719017 -211.916719017 Force two-norm initial, final = 0.683987 6.41565e-06 Force max component initial, final = 0.624316 4.94518e-06 Final line search alpha, max atom move = 1 4.94518e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.796 | 25.796 | 25.796 | 0.0 | 91.39 Neigh | 0.79069 | 0.79069 | 0.79069 | 0.0 | 2.80 Comm | 0.40196 | 0.40196 | 0.40196 | 0.0 | 1.42 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 0.01 Other | | 1.236 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 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 = 99 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 : 2006849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006849 -211.843 -211.843 29.668442 -72.935527 -16.550899 178.49175 -211.843 0 2006900 -211.84538 -211.84538 -0.13052319 0.018903533 0.13167541 -0.54214852 -211.84538 0 2007000 -211.84544 -211.84544 -0.86024544 -0.44320205 -1.182267 -0.95526722 -211.84544 0 2007100 -211.84544 -211.84544 -0.17437357 -0.6934839 -0.056672623 0.2270358 -211.84544 0 2007200 -211.84544 -211.84544 -0.10400259 -0.062348134 -0.12312417 -0.12653546 -211.84544 0 2007300 -211.84544 -211.84544 -0.086923276 -0.02901078 -0.10475561 -0.12700344 -211.84544 0 2007400 -211.84544 -211.84544 0.019549106 0.012436923 0.0081376153 0.038072779 -211.84544 0 2007500 -211.84544 -211.84544 0.015877584 0.0032967432 0.0075461813 0.036789828 -211.84544 0 2007600 -211.84544 -211.84544 0.0012698984 0.0063545197 0.0087816684 -0.011326493 -211.84544 0 2007700 -211.84544 -211.84544 -0.0025632574 -0.0030114401 -0.0035723682 -0.0011059638 -211.84544 0 2007800 -211.84544 -211.84544 0.0016174901 0.0015276346 0.0010992263 0.0022256095 -211.84544 0 2007900 -211.84544 -211.84544 -0.00029555399 0.0016077653 0.00014050528 -0.0026349325 -211.84544 0 2008000 -211.84544 -211.84544 -8.3230974e-05 -0.00017446165 -2.0590809e-05 -5.4640466e-05 -211.84544 0 2008100 -211.84544 -211.84544 -9.8965439e-07 -3.8346104e-05 7.5179076e-06 2.7859234e-05 -211.84544 0 2008200 -211.84544 -211.84544 1.1032276e-06 2.0601809e-06 1.1972612e-06 5.2240662e-08 -211.84544 0 2008300 -211.84544 -211.84544 3.260485e-07 3.4073549e-07 3.6556448e-07 2.7184552e-07 -211.84544 0 2008400 -211.84544 -211.84544 4.1987991e-09 2.6872616e-09 3.9651703e-09 5.9439654e-09 -211.84544 0 2008500 -211.84544 -211.84544 -2.5613726e-10 -3.3125155e-10 -6.3990573e-11 -3.7316964e-10 -211.84544 0 2008539 -211.84544 -211.84544 6.8359558e-10 9.8648265e-10 8.0316883e-10 2.6113527e-10 -211.84544 0 Loop time of 51.8859 on 1 procs for 1690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.842996818 -211.845442041 -211.845442041 Force two-norm initial, final = 0.618625 4.18085e-12 Force max component initial, final = 0.559912 3.09608e-12 Final line search alpha, max atom move = 1 3.09608e-12 Iterations, force evaluations = 1690 3379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.935 | 47.935 | 47.935 | 0.0 | 92.39 Neigh | 0.88076 | 0.88076 | 0.88076 | 0.0 | 1.70 Comm | 0.70705 | 0.70705 | 0.70705 | 0.0 | 1.36 Output | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.00 Modify | 0.0036919 | 0.0036919 | 0.0036919 | 0.0 | 0.01 Other | | 2.359 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 2008539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008539 -211.7821 -211.7821 26.419413 -61.067361 -12.95654 153.28214 -211.7821 0 2008600 -211.78387 -211.78387 -1.2176668 -0.93305087 -2.4013608 -0.31858887 -211.78387 0 2008700 -211.78391 -211.78391 -0.73321426 -1.1633164 0.040268355 -1.0765948 -211.78391 0 2008800 -211.78391 -211.78391 0.036486097 -0.10934303 0.13544584 0.083355486 -211.78391 0 2008900 -211.78391 -211.78391 0.0012880407 0.004596695 0.0019224601 -0.0026550332 -211.78391 0 2009000 -211.78391 -211.78391 1.6882995e-06 7.8795258e-05 -9.8964653e-05 2.5234293e-05 -211.78391 0 2009100 -211.78391 -211.78391 -5.7537676e-07 -1.2969963e-06 -8.8119617e-08 -3.4101438e-07 -211.78391 0 2009200 -211.78391 -211.78391 -2.500718e-08 4.1080354e-08 -5.5651278e-08 -6.0450615e-08 -211.78391 0 2009300 -211.78391 -211.78391 2.8191783e-10 6.809559e-10 1.1712706e-09 -1.006473e-09 -211.78391 0 2009305 -211.78391 -211.78391 2.416596e-09 1.2389845e-09 3.4533024e-09 2.5575011e-09 -211.78391 0 Loop time of 23.9949 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.782102221 -211.783909845 -211.783909845 Force two-norm initial, final = 0.529378 1.66691e-11 Force max component initial, final = 0.48096 1.08374e-11 Final line search alpha, max atom move = 1 1.08374e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.781 | 21.781 | 21.781 | 0.0 | 90.77 Neigh | 0.73793 | 0.73793 | 0.73793 | 0.0 | 3.08 Comm | 0.3615 | 0.3615 | 0.3615 | 0.0 | 1.51 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.01 Other | | 1.112 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 2009305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009305 -211.73234 -211.73234 22.411786 -52.056505 -9.4508577 128.74272 -211.73234 0 2009400 -211.73354 -211.73354 0.23231043 -1.0726055 1.1731822 0.59635459 -211.73354 0 2009500 -211.73355 -211.73355 0.026197903 0.34779621 -0.15174662 -0.11745588 -211.73355 0 2009600 -211.73355 -211.73355 -0.10949185 -0.33190772 -0.16996031 0.17339248 -211.73355 0 2009700 -211.73355 -211.73355 -0.0023782551 0.0018387491 -0.0058540219 -0.0031194924 -211.73355 0 2009800 -211.73355 -211.73355 -0.0003711572 -0.0012972004 -0.0001194461 0.00030317493 -211.73355 0 2009900 -211.73355 -211.73355 -0.00053207658 -0.00045319916 -0.0037619879 0.0026189574 -211.73355 0 2010000 -211.73355 -211.73355 -6.1134883e-05 -5.1748428e-05 -8.9636268e-05 -4.2019954e-05 -211.73355 0 2010100 -211.73355 -211.73355 3.4605817e-09 1.1630916e-09 -2.328052e-09 1.1546706e-08 -211.73355 0 2010200 -211.73355 -211.73355 5.5734814e-09 1.581632e-08 9.1198018e-09 -8.2156772e-09 -211.73355 0 2010300 -211.73355 -211.73355 -4.7523329e-09 -8.1082115e-09 -2.1517323e-09 -3.9970547e-09 -211.73355 0 2010373 -211.73355 -211.73355 -1.6366484e-09 1.5587919e-09 -2.4299088e-09 -4.0388281e-09 -211.73355 0 Loop time of 33.0282 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 = -211.732341451 -211.733547361 -211.733547361 Force two-norm initial, final = 0.444892 1.67062e-11 Force max component initial, final = 0.404055 1.26745e-11 Final line search alpha, max atom move = 1 1.26745e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.633 | 30.633 | 30.633 | 0.0 | 92.75 Neigh | 0.57967 | 0.57967 | 0.57967 | 0.0 | 1.76 Comm | 0.40048 | 0.40048 | 0.40048 | 0.0 | 1.21 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.018617 | 0.018617 | 0.018617 | 0.0 | 0.06 Other | | 1.396 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 2010373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010373 -211.69462 -211.69462 16.39202 -41.775939 -6.4260218 97.378021 -211.69462 0 2010400 -211.69525 -211.69525 -3.3449402 -1.3938648 -2.910579 -5.7303768 -211.69525 0 2010500 -211.69531 -211.69531 -0.19866011 -1.4243538 -0.93655828 1.7649318 -211.69531 0 2010600 -211.69531 -211.69531 -0.01045349 -0.033898313 -0.026678436 0.029216277 -211.69531 0 2010700 -211.69531 -211.69531 0.095969256 0.10241187 0.090583939 0.094911961 -211.69531 0 2010800 -211.69531 -211.69531 -8.0796479e-05 -4.6603886e-05 -0.00011431119 -8.1474357e-05 -211.69531 0 2010900 -211.69531 -211.69531 -4.1687832e-06 -5.2971395e-06 -9.8429278e-07 -6.2249174e-06 -211.69531 0 2011000 -211.69531 -211.69531 -1.8508142e-08 2.3235998e-07 -1.0476136e-07 -1.8312304e-07 -211.69531 0 2011100 -211.69531 -211.69531 1.4149494e-07 1.5815384e-07 1.9588406e-07 7.0446929e-08 -211.69531 0 2011174 -211.69531 -211.69531 -1.0468179e-07 -1.4686099e-07 -6.8038026e-08 -9.9146357e-08 -211.69531 0 Loop time of 24.768 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.694619286 -211.695314767 -211.695314767 Force two-norm initial, final = 0.339276 5.98631e-10 Force max component initial, final = 0.305677 4.61126e-10 Final line search alpha, max atom move = 1 4.61126e-10 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.704 | 22.704 | 22.704 | 0.0 | 91.67 Neigh | 0.54426 | 0.54426 | 0.54426 | 0.0 | 2.20 Comm | 0.48354 | 0.48354 | 0.48354 | 0.0 | 1.95 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.022129 | 0.022129 | 0.022129 | 0.0 | 0.09 Other | | 1.014 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 2011174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011174 -211.66974 -211.66974 12.571935 -29.270724 -1.6486013 68.63513 -211.66974 0 2011200 -211.67003 -211.67003 -0.44528097 -0.58024193 -0.85472154 0.099120568 -211.67003 0 2011300 -211.67006 -211.67006 -0.22418595 0.28279892 -1.0741686 0.1188118 -211.67006 0 2011400 -211.67006 -211.67006 0.19353018 0.45238166 0.11135973 0.016849146 -211.67006 0 2011500 -211.67006 -211.67006 -0.0022361193 -0.022642843 0.011208384 0.0047261013 -211.67006 0 2011600 -211.67006 -211.67006 0.00019597722 0.0001026332 0.00034223879 0.00014305967 -211.67006 0 2011700 -211.67006 -211.67006 -1.3638751e-05 -1.4600415e-05 -1.2480386e-05 -1.3835453e-05 -211.67006 0 2011800 -211.67006 -211.67006 -2.1817725e-07 -4.9050646e-07 5.5370895e-08 -2.1939618e-07 -211.67006 0 2011845 -211.67006 -211.67006 -8.5614961e-09 6.3984123e-08 -8.6167692e-08 -3.5009197e-09 -211.67006 0 Loop time of 20.4499 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 = -211.669741759 -211.670059174 -211.670059174 Force two-norm initial, final = 0.238141 3.54297e-10 Force max component initial, final = 0.215483 2.70545e-10 Final line search alpha, max atom move = 1 2.70545e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.961 | 18.961 | 18.961 | 0.0 | 92.72 Neigh | 0.27334 | 0.27334 | 0.27334 | 0.0 | 1.34 Comm | 0.30072 | 0.30072 | 0.30072 | 0.0 | 1.47 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.01 Other | | 0.9134 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011845 -211.65798 -211.65798 7.5367548 -12.979226 0.97025048 34.61924 -211.65798 0 2011900 -211.65806 -211.65806 -0.22046895 -0.19776525 -0.22605076 -0.23759084 -211.65806 0 2012000 -211.65806 -211.65806 0.09031471 -0.024643935 0.49206216 -0.19647409 -211.65806 0 2012100 -211.65806 -211.65806 -0.083460499 -0.13817754 0.19237259 -0.30457655 -211.65806 0 2012200 -211.65806 -211.65806 0.036515223 0.039191743 0.035543641 0.034810284 -211.65806 0 2012300 -211.65806 -211.65806 0.0010839525 0.00073506493 0.0023037883 0.00021300418 -211.65806 0 2012400 -211.65806 -211.65806 2.8386956e-05 5.8797454e-05 7.5900807e-06 1.8773332e-05 -211.65806 0 2012429 -211.65806 -211.65806 -0.00041243122 -0.00014743359 -0.00051545301 -0.00057440705 -211.65806 0 Loop time of 17.7624 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.657976591 -211.658058592 -211.658058592 Force two-norm initial, final = 0.118017 2.50009e-06 Force max component initial, final = 0.1087 1.80353e-06 Final line search alpha, max atom move = 1 1.80353e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.62 | 16.62 | 16.62 | 0.0 | 93.57 Neigh | 0.18305 | 0.18305 | 0.18305 | 0.0 | 1.03 Comm | 0.26349 | 0.26349 | 0.26349 | 0.0 | 1.48 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.01 Other | | 0.6942 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 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 = 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 : 2012429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012429 -211.65949 -211.65949 -2.2199868 -0.66994728 0.21270844 -6.2027216 -211.65949 0 2012500 -211.6595 -211.6595 -0.094221378 -0.10160958 -0.34980029 0.16874573 -211.6595 0 2012600 -211.6595 -211.6595 -0.15580034 -0.38077683 -0.47674064 0.39011646 -211.6595 0 2012700 -211.6595 -211.6595 0.038089559 -0.097241599 0.20564197 0.0058683037 -211.6595 0 2012800 -211.6595 -211.6595 0.0010160014 0.0033395438 0.0017892836 -0.0020808232 -211.6595 0 2012900 -211.6595 -211.6595 -0.0088497822 -0.0054639327 -0.011893984 -0.0091914297 -211.6595 0 2013000 -211.6595 -211.6595 -0.0099702897 -0.016069118 -0.01180846 -0.0020332913 -211.6595 0 2013100 -211.6595 -211.6595 -0.0013873945 -0.0046307389 -0.00041693708 0.00088549244 -211.6595 0 2013200 -211.6595 -211.6595 0.00065976353 0.0026001501 0.00010375064 -0.00072461016 -211.6595 0 2013264 -211.6595 -211.6595 -0.00095931588 0.0013855556 -0.0029248775 -0.0013386257 -211.6595 0 Loop time of 25.3557 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 = -211.659490463 -211.659500567 -211.659500567 Force two-norm initial, final = 0.0208355 1.10642e-05 Force max component initial, final = 0.0194769 9.18409e-06 Final line search alpha, max atom move = 1 9.18409e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.003 | 24.003 | 24.003 | 0.0 | 94.66 Neigh | 0.011541 | 0.011541 | 0.011541 | 0.0 | 0.05 Comm | 0.30228 | 0.30228 | 0.30228 | 0.0 | 1.19 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.01 Other | | 1.037 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 : 2013264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013264 -211.67425 -211.67425 -7.6132556 15.271489 0.7792307 -38.890487 -211.67425 0 2013300 -211.67435 -211.67435 -0.36894372 0.98533567 -0.88321018 -1.2089567 -211.67435 0 2013400 -211.67436 -211.67436 -0.53211142 -0.40133364 -0.60575209 -0.58924852 -211.67436 0 2013500 -211.67436 -211.67436 0.028474781 -0.21281762 0.66821204 -0.36997008 -211.67436 0 2013600 -211.67436 -211.67436 -0.11212717 -0.0041635577 0.027232823 -0.35945076 -211.67436 0 2013700 -211.67436 -211.67436 0.083201563 0.17157651 -0.037539011 0.11556719 -211.67436 0 2013800 -211.67436 -211.67436 -0.002393123 0.0027011383 -0.00040882424 -0.0094716832 -211.67436 0 2013900 -211.67436 -211.67436 0.0019854285 0.0028028603 0.0018287853 0.0013246398 -211.67436 0 2014000 -211.67436 -211.67436 5.9163908e-06 3.9716938e-05 -2.2521717e-05 5.5395212e-07 -211.67436 0 2014100 -211.67436 -211.67436 9.4639258e-09 -2.0459409e-08 6.1885015e-08 -1.3033829e-08 -211.67436 0 2014200 -211.67436 -211.67436 1.5013143e-08 1.4718346e-08 2.3029114e-08 7.291968e-09 -211.67436 0 2014300 -211.67436 -211.67436 -2.339842e-09 -4.2010204e-09 -8.2250806e-10 -1.9959977e-09 -211.67436 0 2014308 -211.67436 -211.67436 -4.9347847e-10 -1.5110685e-09 3.3960045e-09 -3.3653713e-09 -211.67436 0 Loop time of 31.8973 on 1 procs for 1044 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.674247449 -211.67435823 -211.67435823 Force two-norm initial, final = 0.133565 1.7078e-11 Force max component initial, final = 0.122116 1.0663e-11 Final line search alpha, max atom move = 1 1.0663e-11 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.874 | 29.874 | 29.874 | 0.0 | 93.66 Neigh | 0.15566 | 0.15566 | 0.15566 | 0.0 | 0.49 Comm | 0.55625 | 0.55625 | 0.55625 | 0.0 | 1.74 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 0.01 Other | | 1.308 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 2014308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014308 -211.70204 -211.70204 -12.039845 29.302337 5.8650768 -71.286949 -211.70204 0 2014400 -211.70242 -211.70242 -0.11909593 -0.24103255 -0.34566119 0.22940595 -211.70242 0 2014500 -211.70242 -211.70242 0.33927189 0.41787173 0.091018224 0.50892572 -211.70242 0 2014600 -211.70242 -211.70242 -0.0075654648 -0.0086792397 -0.0081668654 -0.0058502892 -211.70242 0 2014700 -211.70242 -211.70242 0.0027155084 -0.0075956409 -0.0043702226 0.020112389 -211.70242 0 2014743 -211.70242 -211.70242 1.9207899e-05 1.4221238e-05 2.8907497e-05 1.4494961e-05 -211.70242 0 Loop time of 13.5629 on 1 procs for 435 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 = -211.702038352 -211.702416459 -211.702416459 Force two-norm initial, final = 0.246979 4.77387e-07 Force max component initial, final = 0.223827 1.01444e-07 Final line search alpha, max atom move = 0.5 5.07222e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.398 | 12.398 | 12.398 | 0.0 | 91.41 Neigh | 0.28485 | 0.28485 | 0.28485 | 0.0 | 2.10 Comm | 0.30268 | 0.30268 | 0.30268 | 0.0 | 2.23 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.01 Other | | 0.5764 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 2014743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014743 -211.74242 -211.74242 -16.909564 42.692847 7.4748914 -100.89643 -211.74242 0 2014800 -211.74317 -211.74317 -1.5759225 -4.1699565 -0.21715769 -0.34065316 -211.74317 0 2014900 -211.74319 -211.74319 0.1190845 0.2198928 -0.03923955 0.17660024 -211.74319 0 2015000 -211.74319 -211.74319 0.056230647 0.053881327 0.12385952 -0.0090489035 -211.74319 0 2015100 -211.74319 -211.74319 -0.026217704 -0.0024959767 -0.014165702 -0.061991432 -211.74319 0 2015200 -211.74319 -211.74319 -0.00013099917 0.0047723395 0.0013186235 -0.0064839605 -211.74319 0 2015300 -211.74319 -211.74319 9.2414522e-06 5.3825026e-06 1.3783898e-05 8.5579557e-06 -211.74319 0 2015400 -211.74319 -211.74319 5.8604519e-07 2.5026939e-07 8.7224284e-07 6.3562333e-07 -211.74319 0 2015500 -211.74319 -211.74319 1.929585e-08 1.711906e-07 -1.0664775e-08 -1.0263828e-07 -211.74319 0 2015600 -211.74319 -211.74319 1.1139642e-09 3.2275329e-09 1.7812387e-09 -1.666879e-09 -211.74319 0 2015700 -211.74319 -211.74319 1.7802094e-09 1.8780952e-09 1.8934717e-09 1.5690615e-09 -211.74319 0 2015800 -211.74319 -211.74319 1.8521747e-11 -6.1916536e-11 -4.6775124e-10 5.8523301e-10 -211.74319 0 2015835 -211.74319 -211.74319 3.4350081e-10 3.9687681e-10 2.968151e-10 3.3681052e-10 -211.74319 0 Loop time of 33.0878 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 = -211.742423314 -211.743189651 -211.743189651 Force two-norm initial, final = 0.350944 2.341e-12 Force max component initial, final = 0.316759 1.24563e-12 Final line search alpha, max atom move = 1 1.24563e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.733 | 30.733 | 30.733 | 0.0 | 92.88 Neigh | 0.46924 | 0.46924 | 0.46924 | 0.0 | 1.42 Comm | 0.39009 | 0.39009 | 0.39009 | 0.0 | 1.18 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.07 Other | | 1.472 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 : 2015835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015835 -211.79454 -211.79454 -24.315314 50.317566 7.9812262 -131.24473 -211.79454 0 2015900 -211.79581 -211.79581 -0.92207351 -0.1895855 -1.2347026 -1.3419325 -211.79581 0 2016000 -211.79584 -211.79584 0.46102989 0.058670446 0.56201964 0.76239957 -211.79584 0 2016100 -211.79584 -211.79584 0.090184543 -0.011717919 0.13514053 0.14713102 -211.79584 0 2016200 -211.79584 -211.79584 0.0049638192 -0.0041227589 0.02275768 -0.0037434636 -211.79584 0 2016300 -211.79584 -211.79584 0.06252102 0.12161666 -0.053057796 0.1190042 -211.79584 0 2016400 -211.79584 -211.79584 -0.0055430052 -0.00049585724 -0.011587313 -0.004545845 -211.79584 0 2016492 -211.79584 -211.79584 0.00025211715 -0.00062171389 -6.6084295e-05 0.0014441496 -211.79584 0 Loop time of 20.5155 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.794544906 -211.795842175 -211.795842175 Force two-norm initial, final = 0.449841 6.09367e-06 Force max component initial, final = 0.411976 4.53362e-06 Final line search alpha, max atom move = 1 4.53362e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.781 | 18.781 | 18.781 | 0.0 | 91.55 Neigh | 0.6569 | 0.6569 | 0.6569 | 0.0 | 3.20 Comm | 0.24155 | 0.24155 | 0.24155 | 0.0 | 1.18 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.01 Other | | 0.8341 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 2016492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016492 -211.85757 -211.85757 -28.939456 58.474392 11.434726 -156.72749 -211.85757 0 2016500 -211.85881 -211.85881 -2.2091021 -0.14536891 4.4419515 -10.923889 -211.85881 0 2016600 -211.8594 -211.8594 -1.1739399 -0.43921997 -4.2442679 1.1616683 -211.8594 0 2016700 -211.85944 -211.85944 0.049597704 0.046727735 -0.068862409 0.17092778 -211.85944 0 2016800 -211.85944 -211.85944 0.02246495 0.010971219 -0.12814247 0.1845661 -211.85944 0 2016900 -211.85944 -211.85944 -0.0022964394 0.002200606 -0.016030607 0.0069406826 -211.85944 0 2017000 -211.85944 -211.85944 0.013665694 0.010909963 0.016597533 0.013489587 -211.85944 0 2017100 -211.85944 -211.85944 -0.0090661284 -0.016602741 -0.0029190914 -0.0076765533 -211.85944 0 2017200 -211.85944 -211.85944 2.7309853e-05 -0.00026213832 -0.00023890484 0.00058297272 -211.85944 0 2017300 -211.85944 -211.85944 1.8462133e-07 1.8537787e-07 1.9225917e-07 1.7622694e-07 -211.85944 0 2017400 -211.85944 -211.85944 2.141477e-09 5.3647507e-09 5.4123218e-10 5.1844804e-10 -211.85944 0 2017491 -211.85944 -211.85944 -7.5558417e-10 -5.3429923e-10 -2.5240606e-09 7.9160733e-10 -211.85944 0 Loop time of 31.2554 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 = -211.85756602 -211.859442885 -211.859442885 Force two-norm initial, final = 0.535721 2.47061e-11 Force max component initial, final = 0.491862 7.91995e-12 Final line search alpha, max atom move = 1 7.91995e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.509 | 28.509 | 28.509 | 0.0 | 91.21 Neigh | 0.90761 | 0.90761 | 0.90761 | 0.0 | 2.90 Comm | 0.48123 | 0.48123 | 0.48123 | 0.0 | 1.54 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.01 Other | | 1.355 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 132 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 : 2017491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017491 -211.92992 -211.92992 -31.149858 65.855067 16.942029 -176.24667 -211.92992 0 2017500 -211.93165 -211.93165 -79.780883 -110.19473 -89.198884 -39.949038 -211.93165 0 2017600 -211.93236 -211.93236 2.4045394 2.9961014 6.3706577 -2.1531408 -211.93236 0 2017700 -211.9324 -211.9324 -0.88568842 -3.1857712 0.76219426 -0.23348827 -211.9324 0 2017800 -211.9324 -211.9324 0.31626834 0.68839891 0.76090486 -0.50049875 -211.9324 0 2017900 -211.9324 -211.9324 0.15354521 0.030349997 0.27991971 0.15036592 -211.9324 0 2018000 -211.9324 -211.9324 0.045437151 0.030684155 0.006156032 0.099471266 -211.9324 0 2018100 -211.9324 -211.9324 -0.0042107324 -0.034036889 0.0093465143 0.012058178 -211.9324 0 2018200 -211.9324 -211.9324 0.00092426933 -0.00086874864 -0.0005154888 0.0041570454 -211.9324 0 2018300 -211.9324 -211.9324 -0.00010339816 1.1691084e-05 -0.00032122564 -6.599166e-07 -211.9324 0 2018400 -211.9324 -211.9324 4.5074963e-06 -7.5468369e-05 6.446099e-05 2.4529868e-05 -211.9324 0 2018500 -211.9324 -211.9324 1.829746e-06 1.3652624e-06 1.1953649e-05 -7.829673e-06 -211.9324 0 2018595 -211.9324 -211.9324 7.8352506e-08 -3.3157893e-07 4.1577951e-07 1.5085694e-07 -211.9324 0 Loop time of 35.0004 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 = -211.929924054 -211.932403701 -211.932403701 Force two-norm initial, final = 0.603687 1.8009e-09 Force max component initial, final = 0.552988 1.30427e-09 Final line search alpha, max atom move = 1 1.30427e-09 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.364 | 31.364 | 31.364 | 0.0 | 89.61 Neigh | 1.5096 | 1.5096 | 1.5096 | 0.0 | 4.31 Comm | 0.63727 | 0.63727 | 0.63727 | 0.0 | 1.82 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.039167 | 0.039167 | 0.039167 | 0.0 | 0.11 Other | | 1.45 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 172 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 : 2018595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018595 -212.0097 -212.0097 -35.125936 67.580012 19.176074 -192.13389 -212.0097 0 2018600 -212.0116 -212.0116 -19.872849 29.899558 -44.440411 -45.077694 -212.0116 0 2018700 -212.01266 -212.01266 0.31139246 5.7211562 -8.4472646 3.6602858 -212.01266 0 2018800 -212.0127 -212.0127 -0.6144783 -0.24250501 -1.1115033 -0.48942662 -212.0127 0 2018900 -212.0127 -212.0127 -0.29168723 -0.35031656 0.036604803 -0.56134994 -212.0127 0 2019000 -212.0127 -212.0127 -0.24468838 -0.017473667 -0.38683073 -0.32976076 -212.0127 0 2019100 -212.0127 -212.0127 -0.045055018 -0.03951421 -0.016608793 -0.079042051 -212.0127 0 2019200 -212.0127 -212.0127 -0.049114824 -0.062732673 -0.022253877 -0.062357922 -212.0127 0 2019300 -212.0127 -212.0127 -0.051070514 -0.046681365 -0.059880227 -0.046649949 -212.0127 0 2019400 -212.0127 -212.0127 0.001797161 0.0032935424 0.0010208408 0.0010770998 -212.0127 0 2019500 -212.0127 -212.0127 -3.0509633e-05 8.3105213e-05 0.00027949916 -0.00045413327 -212.0127 0 2019600 -212.0127 -212.0127 -6.4323495e-07 -2.3006509e-06 -9.0294007e-07 1.2738861e-06 -212.0127 0 2019700 -212.0127 -212.0127 3.3699593e-09 2.8620456e-07 3.4758673e-07 -6.2368141e-07 -212.0127 0 2019738 -212.0127 -212.0127 -3.7404233e-09 -1.0486813e-09 -8.2797793e-09 -1.8928092e-09 -212.0127 0 Loop time of 35.7232 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 = -212.009699649 -212.01269917 -212.01269917 Force two-norm initial, final = 0.653793 5.03693e-11 Force max component initial, final = 0.602675 2.59656e-11 Final line search alpha, max atom move = 1 2.59656e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.511 | 32.511 | 32.511 | 0.0 | 91.01 Neigh | 1.1354 | 1.1354 | 1.1354 | 0.0 | 3.18 Comm | 0.50167 | 0.50167 | 0.50167 | 0.0 | 1.40 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.0025895 | 0.0025895 | 0.0025895 | 0.0 | 0.01 Other | | 1.572 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 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 : 2019738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019738 -212.09429 -212.09429 -35.54753 65.469937 27.40192 -199.51445 -212.09429 0 2019800 -212.09745 -212.09745 -4.6159645 -14.314063 -2.244941 2.7111107 -212.09745 0 2019900 -212.09761 -212.09761 0.14748882 1.3258721 -0.79273628 -0.090669396 -212.09761 0 2020000 -212.09763 -212.09763 0.031761683 0.060688634 0.10643576 -0.071839341 -212.09763 0 2020100 -212.09763 -212.09763 -0.05281525 -0.12075465 -0.024851793 -0.012839304 -212.09763 0 2020200 -212.09763 -212.09763 -0.021502062 -0.02301084 -0.031156797 -0.010338548 -212.09763 0 2020300 -212.09763 -212.09763 -0.00066886698 0.00043436791 -0.0020329264 -0.00040804248 -212.09763 0 2020400 -212.09763 -212.09763 -9.255192e-05 -0.00030915283 0.00057697804 -0.00054548097 -212.09763 0 2020500 -212.09763 -212.09763 -2.2157004e-07 -2.6070741e-06 -2.7694647e-06 4.7118287e-06 -212.09763 0 2020600 -212.09763 -212.09763 -7.7792761e-09 3.4025683e-09 6.5723393e-10 -2.739763e-08 -212.09763 0 2020608 -212.09763 -212.09763 -5.1745961e-10 1.9635693e-11 -8.8366383e-09 7.2646238e-09 -212.09763 0 Loop time of 27.781 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.094293357 -212.097634839 -212.097634839 Force two-norm initial, final = 0.676932 4.0131e-11 Force max component initial, final = 0.625646 2.77032e-11 Final line search alpha, max atom move = 1 2.77032e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.759 | 24.759 | 24.759 | 0.0 | 89.12 Neigh | 1.5772 | 1.5772 | 1.5772 | 0.0 | 5.68 Comm | 0.48299 | 0.48299 | 0.48299 | 0.0 | 1.74 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 0.01 Other | | 0.9594 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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 = 168 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 : 2020608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020608 -212.18046 -212.18046 -31.833101 58.808713 39.508751 -193.81677 -212.18046 0 2020700 -212.18381 -212.18381 -1.2349412 -2.2048031 -0.48356457 -1.0164559 -212.18381 0 2020800 -212.18387 -212.18387 0.10119163 0.10677396 0.0055701757 0.19123077 -212.18387 0 2020900 -212.18387 -212.18387 0.033970222 0.085579376 -0.050347447 0.066678739 -212.18387 0 2021000 -212.18387 -212.18387 -0.02851961 -0.020445977 -0.003435183 -0.061677669 -212.18387 0 2021028 -212.18387 -212.18387 -0.0114014 -0.0089683013 -0.010403092 -0.014832806 -212.18387 0 Loop time of 13.7971 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 = -212.18045763 -212.183867257 -212.183867257 Force two-norm initial, final = 0.660286 6.54647e-05 Force max component initial, final = 0.607602 4.65125e-05 Final line search alpha, max atom move = 1 4.65125e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.853 | 11.853 | 11.853 | 0.0 | 85.91 Neigh | 0.9103 | 0.9103 | 0.9103 | 0.0 | 6.60 Comm | 0.38651 | 0.38651 | 0.38651 | 0.0 | 2.80 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.01 Other | | 0.646 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021028 -212.26431 -212.26431 -29.64808 46.306929 49.179752 -184.43092 -212.26431 0 2021100 -212.26737 -212.26737 -0.067961054 -1.6959538 0.15314115 1.3389295 -212.26737 0 2021200 -212.26753 -212.26753 1.0326674 1.2465777 1.6506776 0.20074673 -212.26753 0 2021300 -212.26753 -212.26753 0.20443999 0.4847709 -0.11276212 0.24131119 -212.26753 0 2021400 -212.26753 -212.26753 0.73108794 0.48575985 -0.15606452 1.8635685 -212.26753 0 2021500 -212.26753 -212.26753 -0.039366051 -0.017479671 -0.040646458 -0.059972025 -212.26753 0 2021600 -212.26753 -212.26753 -0.040769164 -0.052207792 -0.039685876 -0.030413825 -212.26753 0 2021700 -212.26753 -212.26753 0.0072277995 0.021919402 0.00095451586 -0.0011905189 -212.26753 0 Loop time of 21.4497 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.264305884 -212.267533658 -212.267533658 Force two-norm initial, final = 0.628667 6.91977e-05 Force max component initial, final = 0.578023 6.86647e-05 Final line search alpha, max atom move = 1 6.86647e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.103 | 19.103 | 19.103 | 0.0 | 89.06 Neigh | 1.1166 | 1.1166 | 1.1166 | 0.0 | 5.21 Comm | 0.34442 | 0.34442 | 0.34442 | 0.0 | 1.61 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.01 Other | | 0.8837 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 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 = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021700 -212.34178 -212.34178 -25.087655 30.127756 58.483693 -163.87441 -212.34178 0 2021800 -212.34441 -212.34441 -1.2420286 -1.7418075 -1.6227513 -0.36152711 -212.34441 0 2021900 -212.34445 -212.34445 0.39102001 0.87578563 -0.16839142 0.46566582 -212.34445 0 2022000 -212.34445 -212.34445 -0.036301719 0.21597059 0.43775966 -0.7626354 -212.34445 0 2022100 -212.34445 -212.34445 0.023673822 0.011862821 0.071505459 -0.012346815 -212.34445 0 2022200 -212.34445 -212.34445 0.037614109 -0.018316149 0.051094668 0.080063808 -212.34445 0 2022300 -212.34445 -212.34445 0.03835808 0.10141954 0.018953608 -0.0052989062 -212.34445 0 2022400 -212.34445 -212.34445 -0.018906793 -0.023843145 -0.0096483784 -0.023228856 -212.34445 0 2022495 -212.34445 -212.34445 0.0098325926 -0.005409712 0.022298197 0.012609292 -212.34445 0 Loop time of 25.1253 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 = -212.341780738 -212.344449985 -212.344449985 Force two-norm initial, final = 0.565523 8.50582e-05 Force max component initial, final = 0.513465 6.98422e-05 Final line search alpha, max atom move = 1 6.98422e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.526 | 22.526 | 22.526 | 0.0 | 89.65 Neigh | 1.0136 | 1.0136 | 1.0136 | 0.0 | 4.03 Comm | 0.48607 | 0.48607 | 0.48607 | 0.0 | 1.93 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.017988 | 0.017988 | 0.017988 | 0.0 | 0.07 Other | | 1.082 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 2022495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022495 -212.40854 -212.40854 -25.54033 5.2735579 62.282452 -144.177 -212.40854 0 2022500 -212.40981 -212.40981 -13.543963 -24.75499 10.800523 -26.677421 -212.40981 0 2022600 -212.41047 -212.41047 -5.0676762 -5.197794 -5.8198793 -4.1853552 -212.41047 0 2022700 -212.41055 -212.41055 -1.0078758 0.79021412 -1.1157167 -2.6981246 -212.41055 0 2022800 -212.41056 -212.41056 -0.038257036 0.7011584 -0.59779239 -0.21813711 -212.41056 0 2022900 -212.41056 -212.41056 0.044703682 0.25459196 0.031243818 -0.15172473 -212.41056 0 2023000 -212.41056 -212.41056 0.073777487 0.011377799 0.16660689 0.043347774 -212.41056 0 2023100 -212.41056 -212.41056 -0.076491815 0.051505555 -0.08353842 -0.19744258 -212.41056 0 2023200 -212.41056 -212.41056 0.058823387 0.077463415 0.032926073 0.066080673 -212.41056 0 2023300 -212.41056 -212.41056 -0.0043437778 -0.0045705626 -0.0050861154 -0.0033746553 -212.41056 0 2023400 -212.41056 -212.41056 -6.7487685e-06 -8.2193171e-06 -3.1561516e-06 -8.8708368e-06 -212.41056 0 2023413 -212.41056 -212.41056 -6.4816131e-06 -8.6676695e-06 -4.8677951e-06 -5.9093747e-06 -212.41056 0 Loop time of 29.6643 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.408542056 -212.410563954 -212.410563954 Force two-norm initial, final = 0.502502 4.20678e-08 Force max component initial, final = 0.451652 2.71464e-08 Final line search alpha, max atom move = 1 2.71464e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.914 | 25.914 | 25.914 | 0.0 | 87.36 Neigh | 1.82 | 1.82 | 1.82 | 0.0 | 6.14 Comm | 0.74851 | 0.74851 | 0.74851 | 0.0 | 2.52 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.022735 | 0.022735 | 0.022735 | 0.0 | 0.08 Other | | 1.159 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 192 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 : 2023413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023413 -212.46122 -212.46122 -16.999971 -14.062687 73.257904 -110.19513 -212.46122 0 2023500 -212.46247 -212.46247 -0.41593831 0.13501632 -1.6204457 0.23761447 -212.46247 0 2023600 -212.46249 -212.46249 -0.25228392 1.6714829 -1.5390562 -0.88927845 -212.46249 0 2023700 -212.46249 -212.46249 -0.12237426 -0.13253731 -0.082137485 -0.152448 -212.46249 0 2023800 -212.46249 -212.46249 -0.12393225 -0.20223939 0.04392911 -0.21348647 -212.46249 0 2023900 -212.46249 -212.46249 -0.012686796 -0.029542198 -0.0063886622 -0.0021295286 -212.46249 0 2024000 -212.46249 -212.46249 8.7960658e-05 -6.6269902e-05 0.00011185312 0.00021829875 -212.46249 0 2024100 -212.46249 -212.46249 3.2148368e-07 -2.9579671e-06 1.8057545e-05 -1.4135127e-05 -212.46249 0 2024134 -212.46249 -212.46249 1.5652342e-07 6.546115e-07 9.8174061e-08 -2.832153e-07 -212.46249 0 Loop time of 22.4003 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 = -212.461223266 -212.462491649 -212.462491649 Force two-norm initial, final = 0.424214 6.24024e-09 Force max component initial, final = 0.345141 2.05015e-09 Final line search alpha, max atom move = 1 2.05015e-09 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.566 | 20.566 | 20.566 | 0.0 | 91.81 Neigh | 0.55346 | 0.55346 | 0.55346 | 0.0 | 2.47 Comm | 0.25871 | 0.25871 | 0.25871 | 0.0 | 1.15 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.10 Other | | 0.9996 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024134 -212.49748 -212.49748 -10.312656 -37.63712 81.950798 -75.251646 -212.49748 0 2024200 -212.49808 -212.49808 -0.65475347 -1.3821278 2.089908 -2.6720406 -212.49808 0 2024300 -212.4981 -212.4981 0.71554336 0.80840974 0.44369637 0.89452397 -212.4981 0 2024400 -212.4981 -212.4981 -0.10691221 -0.010147001 -0.063895163 -0.24669447 -212.4981 0 2024500 -212.4981 -212.4981 0.10973132 0.21458297 -0.04436505 0.15897606 -212.4981 0 2024600 -212.4981 -212.4981 0.0015494709 0.029094024 -0.098067452 0.07362184 -212.4981 0 2024700 -212.4981 -212.4981 -0.04218336 -0.069638396 0.0083735996 -0.065285285 -212.4981 0 2024800 -212.4981 -212.4981 0.00022938012 0.00079764822 -6.7089185e-05 -4.241868e-05 -212.4981 0 2024900 -212.4981 -212.4981 -0.00013940041 3.9049851e-05 -0.00030030587 -0.00015694523 -212.4981 0 2025000 -212.4981 -212.4981 -2.2172137e-06 -1.5453986e-06 -0.00010411001 9.900377e-05 -212.4981 0 2025100 -212.4981 -212.4981 2.0932187e-05 -4.9329119e-05 9.2353597e-05 1.9772082e-05 -212.4981 0 2025200 -212.4981 -212.4981 -3.2663988e-06 0.00014860997 -0.0002364951 7.8085935e-05 -212.4981 0 2025300 -212.4981 -212.4981 -1.1633413e-05 3.3457251e-05 2.1876137e-06 -7.0545103e-05 -212.4981 0 2025400 -212.4981 -212.4981 5.9147984e-05 5.6778047e-05 1.440539e-05 0.00010626052 -212.4981 0 2025500 -212.4981 -212.4981 -2.0909402e-05 -1.8797437e-05 -2.9255735e-05 -1.4675035e-05 -212.4981 0 2025600 -212.4981 -212.4981 -1.9662063e-07 -6.6303361e-07 -6.7881399e-07 7.5198572e-07 -212.4981 0 2025700 -212.4981 -212.4981 4.9587601e-09 2.9052644e-08 -1.185004e-08 -2.3263237e-09 -212.4981 0 2025710 -212.4981 -212.4981 1.9932854e-09 1.7452249e-09 2.421752e-09 1.8128794e-09 -212.4981 0 Loop time of 48.5133 on 1 procs for 1576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.497479007 -212.498104657 -212.498104657 Force two-norm initial, final = 0.371805 1.69196e-11 Force max component initial, final = 0.256646 7.58118e-12 Final line search alpha, max atom move = 1 7.58118e-12 Iterations, force evaluations = 1576 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.144 | 45.144 | 45.144 | 0.0 | 93.06 Neigh | 0.99284 | 0.99284 | 0.99284 | 0.0 | 2.05 Comm | 0.56304 | 0.56304 | 0.56304 | 0.0 | 1.16 Output | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.00 Modify | 0.023874 | 0.023874 | 0.023874 | 0.0 | 0.05 Other | | 1.789 | | | 3.69 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 = 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 : 2025710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025710 -212.51671 -212.51671 -4.9006596 -58.613469 82.358339 -38.446849 -212.51671 0 2025800 -212.51694 -212.51694 0.64080667 3.6545223 -2.7840896 1.0519873 -212.51694 0 2025900 -212.51694 -212.51694 0.0041920063 -0.0021597262 0.0082393231 0.0064964219 -212.51694 0 2026000 -212.51694 -212.51694 -0.026288874 -0.011768366 0.0015238003 -0.068622055 -212.51694 0 2026100 -212.51694 -212.51694 -8.0413828e-05 -0.00095127718 -0.002387914 0.0030979497 -212.51694 0 2026173 -212.51694 -212.51694 -1.6595737e-07 1.202463e-06 -1.0331783e-06 -6.6715686e-07 -212.51694 0 Loop time of 14.3783 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.516706862 -212.516939418 -212.516939418 Force two-norm initial, final = 0.33992 3.1738e-08 Force max component initial, final = 0.257905 7.54785e-09 Final line search alpha, max atom move = 0.5 3.77393e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 92.24 Neigh | 0.31279 | 0.31279 | 0.31279 | 0.0 | 2.18 Comm | 0.26435 | 0.26435 | 0.26435 | 0.0 | 1.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.01 Other | | 0.5378 | | | 3.74 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 = 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 : 2026173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026173 -212.52015 -212.52015 -1.3835739 -80.666544 83.737353 -7.2215305 -212.52015 0 2026200 -212.52026 -212.52026 0.28935802 0.2556483 -0.39162319 1.004049 -212.52026 0 2026300 -212.52026 -212.52026 0.46266873 0.34101882 0.1568511 0.89013626 -212.52026 0 2026400 -212.52026 -212.52026 0.21446426 0.17518399 0.32426248 0.14394632 -212.52026 0 2026500 -212.52026 -212.52026 0.033615677 0.17687693 0.04696272 -0.12299262 -212.52026 0 2026600 -212.52026 -212.52026 -0.025396475 -0.033281998 -0.0060048357 -0.03690259 -212.52026 0 2026700 -212.52026 -212.52026 9.1745372e-05 0.00047696662 0.00047893305 -0.00068066355 -212.52026 0 2026800 -212.52026 -212.52026 0.00013454797 0.00033078735 3.1363603e-06 6.9720212e-05 -212.52026 0 2026888 -212.52026 -212.52026 1.7362009e-09 -8.2467622e-07 8.1249292e-07 1.7391906e-08 -212.52026 0 Loop time of 21.6875 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.520152116 -212.520260629 -212.520260629 Force two-norm initial, final = 0.364882 1.94923e-08 Force max component initial, final = 0.262216 3.39172e-09 Final line search alpha, max atom move = 0.5 1.69586e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.471 | 20.471 | 20.471 | 0.0 | 94.39 Neigh | 0.23028 | 0.23028 | 0.23028 | 0.0 | 1.06 Comm | 0.27752 | 0.27752 | 0.27752 | 0.0 | 1.28 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01 Other | | 0.7069 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 2026888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026888 -212.51076 -212.51076 0.2483143 -98.186731 82.083018 16.848656 -212.51076 0 2026900 -212.51091 -212.51091 -0.1720393 0.11561481 -0.18839384 -0.44333889 -212.51091 0 2027000 -212.51091 -212.51091 -0.017094404 0.73562931 0.029356744 -0.81626926 -212.51091 0 2027100 -212.51091 -212.51091 0.017169351 0.073991396 -0.068803271 0.046319927 -212.51091 0 2027200 -212.51091 -212.51091 -0.00046026368 -0.00078423553 0.00021593113 -0.00081248666 -212.51091 0 2027300 -212.51091 -212.51091 -2.2366962e-05 -0.00046299958 0.00025859559 0.0001373031 -212.51091 0 2027357 -212.51091 -212.51091 -5.085265e-08 1.6092527e-08 -1.0381094e-07 -6.4839542e-08 -212.51091 0 Loop time of 14.4017 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.510760907 -212.510912391 -212.510912391 Force two-norm initial, final = 0.404472 2.4336e-09 Force max component initial, final = 0.30746 6.01656e-10 Final line search alpha, max atom move = 1 6.01656e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.407 | 13.407 | 13.407 | 0.0 | 93.09 Neigh | 0.1835 | 0.1835 | 0.1835 | 0.0 | 1.27 Comm | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.95 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.6734 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 11 All done Total wall time: 17:38:36 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 Created orthogonal box = (0 0 0) to (6.82446 3.94011 186.591) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.09929 7.88021 9.65125 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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -211.86018 -211.86018 268.49195 -370.40438 -370.40438 1546.2846 -211.86018 0 100 -212.09873 -212.09873 -11.265716 -16.933764 7.4293491 -24.292734 -212.09873 0 200 -212.10082 -212.10082 10.791514 -21.779912 19.568385 34.586071 -212.10082 0 300 -212.10229 -212.10229 2.5348917 0.31778251 12.400569 -5.113676 -212.10229 0 400 -212.39419 -212.39419 -42.261573 163.2461 -90.67594 -199.35488 -212.39419 0 500 -212.42337 -212.42337 92.626887 30.502774 50.697653 196.68023 -212.42337 0 600 -212.46458 -212.46458 14.470862 74.744577 22.297611 -53.629602 -212.46458 0 700 -212.49178 -212.49178 -98.15519 -86.645974 -84.676065 -123.14353 -212.49178 0 800 -212.5042 -212.5042 -8.4064436 -13.633173 10.432528 -22.018687 -212.5042 0 900 -212.51135 -212.51135 -2.805548 -1.9204483 0.65432882 -7.1505247 -212.51135 0 1000 -212.51512 -212.51512 -13.682953 26.939362 -24.726838 -43.261382 -212.51512 0 1100 -212.52136 -212.52136 -0.72982563 1.4021407 -1.2729039 -2.3187137 -212.52136 0 1200 -212.52322 -212.52322 -10.107098 -14.5961 -8.0309819 -7.6942118 -212.52322 0 1300 -212.52396 -212.52396 -0.81296479 11.839138 7.0785459 -21.356579 -212.52396 0 1400 -212.52514 -212.52514 -13.664597 -8.7262768 -9.8218702 -22.445645 -212.52514 0 1500 -212.52673 -212.52673 3.0391329 2.4629428 6.1856589 0.4687969 -212.52673 0 1600 -212.52691 -212.52691 -0.96644135 -7.8483992 4.921271 0.027804086 -212.52691 0 1700 -212.52701 -212.52701 0.75649613 5.8171832 2.3849786 -5.9326734 -212.52701 0 1800 -212.52715 -212.52715 -1.6650347 -0.86457861 -2.8100135 -1.3205119 -212.52715 0 1900 -212.52717 -212.52717 -0.9072767 -3.7719339 -2.2230211 3.2731249 -212.52717 0 2000 -212.52719 -212.52719 -3.2445172 -2.3021621 -4.5872116 -2.844178 -212.52719 0 2100 -212.5272 -212.5272 0.4194844 0.13093685 0.35677704 0.77073931 -212.5272 0 2200 -212.52721 -212.52721 -0.21401097 -0.072568773 -0.24633456 -0.32312958 -212.52721 0 2300 -212.52721 -212.52721 0.020528227 -0.16905294 -0.042123309 0.27276094 -212.52721 0 2400 -212.52721 -212.52721 0.28247887 0.59942062 0.33938832 -0.091372329 -212.52721 0 2500 -212.52721 -212.52721 0.091409178 0.59460253 -0.15672762 -0.16364737 -212.52721 0 2600 -212.52721 -212.52721 -0.015555679 -0.045238668 -0.014054656 0.012626286 -212.52721 0 2700 -212.52721 -212.52721 0.018970997 0.015201893 0.079160114 -0.037449017 -212.52721 0 2800 -212.52721 -212.52721 0.012363289 0.037812719 -0.045085204 0.044362353 -212.52721 0 2900 -212.52721 -212.52721 -0.0048032432 -0.0055084811 -0.0054481317 -0.0034531168 -212.52721 0 3000 -212.52721 -212.52721 -0.00039872843 0.00083128332 0.0010402724 -0.003067741 -212.52721 0 3100 -212.52721 -212.52721 -0.00039261344 -0.0049311321 0.00076270117 0.0029905906 -212.52721 0 3196 -212.52721 -212.52721 -1.2013354e-05 0.000211054 -0.00026844899 2.1354929e-05 -212.52721 0 Loop time of 113.032 on 1 procs for 3196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.860178847 -212.52720925 -212.52720925 Force two-norm initial, final = 5.33447 1.12304e-06 Force max component initial, final = 4.84223 8.38002e-07 Final line search alpha, max atom move = 1 8.38002e-07 Iterations, force evaluations = 3196 6387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.815 | 90.815 | 90.815 | 0.0 | 80.34 Neigh | 14.862 | 14.862 | 14.862 | 0.0 | 13.15 Comm | 2.9256 | 2.9256 | 2.9256 | 0.0 | 2.59 Output | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.428 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 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 = 1818 Dangerous builds = 1220 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3196 -211.84605 -211.84605 278.45609 395.27039 -1122.106 1562.2039 -211.84605 0 3200 -212.01405 -212.01405 303.60668 -421.0832 320.9077 1010.9955 -212.01405 0 3300 -212.29498 -212.29498 30.262409 138.30639 -39.819223 -7.6999407 -212.29498 0 3400 -212.40094 -212.40094 125.41224 97.926018 52.110088 226.20062 -212.40094 0 3500 -212.47277 -212.47277 -51.673135 -10.171435 -87.302379 -57.54559 -212.47277 0 3600 -212.51184 -212.51184 2.1387992 -9.2280704 -36.539282 52.18375 -212.51184 0 3700 -212.5172 -212.5172 0.58602021 16.859169 -13.723553 -1.3775562 -212.5172 0 3800 -212.51908 -212.51908 -2.2994223 -3.345783 -5.0766142 1.5241302 -212.51908 0 3900 -212.51979 -212.51979 0.94805085 -17.732929 20.358959 0.21812304 -212.51979 0 4000 -212.52022 -212.52022 0.66768425 8.0341983 -6.4524867 0.42134117 -212.52022 0 4100 -212.52044 -212.52044 0.042413003 3.0498821 -2.9487575 0.026114437 -212.52044 0 4200 -212.52053 -212.52053 0.11970446 0.54478928 -4.2567808 4.0711049 -212.52053 0 4300 -212.52059 -212.52059 -0.54850738 -1.0607697 -0.91354063 0.32878814 -212.52059 0 4400 -212.52064 -212.52064 -0.85044784 -4.5058067 1.4675012 0.48696193 -212.52064 0 4500 -212.52067 -212.52067 -1.2502008 -1.611105 -1.0601797 -1.0793175 -212.52067 0 4600 -212.52071 -212.52071 1.0705013 1.2363501 1.4865917 0.48856205 -212.52071 0 4700 -212.52072 -212.52072 0.66738183 1.4842996 5.060576 -4.5427302 -212.52072 0 4800 -212.52074 -212.52074 -0.93451516 -1.2974598 -1.8401991 0.33411343 -212.52074 0 4900 -212.52074 -212.52074 -0.005643703 1.3649218 -0.16674704 -1.2151059 -212.52074 0 5000 -212.52076 -212.52076 1.1980697 3.4641396 -1.6378913 1.7679609 -212.52076 0 5100 -212.52076 -212.52076 0.35277171 0.13058849 0.27157933 0.65614731 -212.52076 0 5200 -212.52076 -212.52076 0.062839898 -0.028464172 0.19343495 0.023548915 -212.52076 0 5300 -212.52076 -212.52076 -0.015088072 0.058429726 -0.0097237801 -0.093970163 -212.52076 0 5400 -212.52076 -212.52076 -0.0058541451 0.01342369 0.0094977371 -0.040483862 -212.52076 0 5500 -212.52076 -212.52076 -0.00046538464 0.0014016807 0.0027958061 -0.0055936407 -212.52076 0 5503 -212.52076 -212.52076 0.0004385511 -0.0012833497 0.0017787534 0.00082024963 -212.52076 0 Loop time of 78.3499 on 1 procs for 2307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.846048032 -212.520764062 -212.520764062 Force two-norm initial, final = 6.3288 1.71915e-05 Force max component initial, final = 4.89187 5.58846e-06 Final line search alpha, max atom move = 1 5.58846e-06 Iterations, force evaluations = 2307 4613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.651 | 65.651 | 65.651 | 0.0 | 83.79 Neigh | 7.6709 | 7.6709 | 7.6709 | 0.0 | 9.79 Comm | 1.9066 | 1.9066 | 1.9066 | 0.0 | 2.43 Output | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.12 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 960 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5503 -212.52058 -212.52058 0.082222931 -13.85993 13.698417 0.408182 -212.52058 0 5600 -212.52058 -212.52058 -0.0056346762 -0.041984062 0.043315162 -0.018235128 -212.52058 0 5680 -212.52058 -212.52058 -0.00047065112 -0.0037504216 0.0041643903 -0.0018259221 -212.52058 0 Loop time of 5.32411 on 1 procs for 177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.520579972 -212.52058286 -212.52058286 Force two-norm initial, final = 0.0610428 1.85469e-05 Force max component initial, final = 0.0434007 1.30395e-05 Final line search alpha, max atom move = 1 1.30395e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9605 | 4.9605 | 4.9605 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095322 | 0.095322 | 0.095322 | 0.0 | 1.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.020809 | 0.020809 | 0.020809 | 0.0 | 0.39 Other | | 0.2474 | | | 4.65 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5680 -212.52005 -212.52005 0.23472551 -14.146531 13.661638 1.1890694 -212.52005 0 5700 -212.52005 -212.52005 -0.0057768309 -0.0047562676 -0.039237091 0.026662865 -212.52005 0 5800 -212.52005 -212.52005 -0.0018586052 0.0075780119 0.023819036 -0.036972864 -212.52005 0 5900 -212.52005 -212.52005 -0.00015942449 -0.00023477013 -0.00016199059 -8.1512738e-05 -212.52005 0 6000 -212.52005 -212.52005 0.00010787745 0.00012476122 0.00020010056 -1.2294398e-06 -212.52005 0 6046 -212.52005 -212.52005 1.4457796e-08 6.2173914e-07 3.7404492e-07 -9.5241067e-07 -212.52005 0 Loop time of 11.0046 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.520047424 -212.520050461 -212.520050461 Force two-norm initial, final = 0.0617074 9.4992e-09 Force max component initial, final = 0.0442982 2.98235e-09 Final line search alpha, max atom move = 1 2.98235e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.282 | 10.282 | 10.282 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20768 | 0.20768 | 0.20768 | 0.0 | 1.89 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.19 Other | | 0.4938 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6046 -212.51918 -212.51918 0.38234727 -14.397123 13.603623 1.9405417 -212.51918 0 6100 -212.51918 -212.51918 0.01657107 -0.0022513872 0.014090414 0.037874182 -212.51918 0 6200 -212.51918 -212.51918 0.014997168 -0.027278557 0.036166625 0.036103438 -212.51918 0 6300 -212.51918 -212.51918 0.0059828064 -0.0054618635 0.023914694 -0.00050441085 -212.51918 0 6400 -212.51918 -212.51918 4.7812707e-07 1.0166402e-05 -1.3876362e-05 5.144341e-06 -212.51918 0 6500 -212.51918 -212.51918 -1.2250542e-07 -7.9370426e-08 -1.7094592e-07 -1.1719992e-07 -212.51918 0 6527 -212.51918 -212.51918 5.2447015e-09 5.4456455e-09 6.8117745e-09 3.4766845e-09 -212.51918 0 Loop time of 14.605 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.519178672 -212.519181946 -212.519181946 Force two-norm initial, final = 0.0623419 4.33365e-11 Force max component initial, final = 0.0450829 2.1329e-11 Final line search alpha, max atom move = 1 2.1329e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22941 | 0.22941 | 0.22941 | 0.0 | 1.57 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.017433 | 0.017433 | 0.017433 | 0.0 | 0.12 Other | | 0.6923 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6527 -212.51799 -212.51799 0.52298359 -14.621301 13.535142 2.6551096 -212.51799 0 6600 -212.51799 -212.51799 -0.0048892733 0.037183919 -0.014273017 -0.037578722 -212.51799 0 6700 -212.51799 -212.51799 0.00812791 0.049655499 -0.046428105 0.021156336 -212.51799 0 6800 -212.51799 -212.51799 -5.2933569e-05 -1.0899885e-05 -0.00019909331 5.1192489e-05 -212.51799 0 6900 -212.51799 -212.51799 1.2744465e-06 5.1769367e-05 1.8033913e-05 -6.5979941e-05 -212.51799 0 7000 -212.51799 -212.51799 1.4174267e-08 1.1222592e-07 -6.6834484e-08 -2.8686361e-09 -212.51799 0 7100 -212.51799 -212.51799 1.9357195e-10 -1.5738256e-09 2.377755e-09 -2.232136e-10 -212.51799 0 7200 -212.51799 -212.51799 -5.3044846e-10 8.8770777e-10 -1.3429851e-09 -1.136068e-09 -212.51799 0 7210 -212.51799 -212.51799 8.2667528e-11 -6.8670378e-10 9.7909233e-10 -4.4385976e-11 -212.51799 0 Loop time of 20.6771 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.517989404 -212.517992993 -212.517992993 Force two-norm initial, final = 0.0629742 3.98348e-12 Force max component initial, final = 0.045785 3.06574e-12 Final line search alpha, max atom move = 1 3.06574e-12 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.355 | 19.355 | 19.355 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32178 | 0.32178 | 0.32178 | 0.0 | 1.56 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.017763 | 0.017763 | 0.017763 | 0.0 | 0.09 Other | | 0.9821 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7210 -212.5165 -212.5165 0.65687838 -14.815088 13.452181 3.333542 -212.5165 0 7300 -212.5165 -212.5165 0.037259283 0.10036225 0.087710955 -0.076295355 -212.5165 0 7400 -212.5165 -212.5165 -0.00090744169 -0.0063929128 0.0089864933 -0.0053159056 -212.5165 0 7500 -212.5165 -212.5165 -8.1309026e-06 -1.1529691e-05 -3.7546181e-06 -9.1083984e-06 -212.5165 0 7600 -212.5165 -212.5165 6.5103283e-08 1.3280923e-06 7.4426852e-07 -1.877051e-06 -212.5165 0 7654 -212.5165 -212.5165 -2.8801461e-09 -1.0535658e-08 5.0388398e-08 -4.8493178e-08 -212.5165 0 Loop time of 13.4324 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.516495837 -212.516499802 -212.516499802 Force two-norm initial, final = 0.063572 2.29636e-10 Force max component initial, final = 0.046392 1.57777e-10 Final line search alpha, max atom move = 1 1.57777e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 95.83 Neigh | 0.046402 | 0.046402 | 0.046402 | 0.0 | 0.35 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 1.14 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.3604 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 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 : 7654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7654 -212.51471 -212.51471 0.78383691 -14.978358 13.354922 3.9749463 -212.51471 0 7700 -212.51472 -212.51472 -0.1261637 -0.26477666 -0.0183977 -0.095316743 -212.51472 0 7800 -212.51472 -212.51472 0.0055713321 -0.010539963 0.013188838 0.014065121 -212.51472 0 7900 -212.51472 -212.51472 -1.1629599e-05 -7.2167861e-08 -0.00027809864 0.00024328202 -212.51472 0 8000 -212.51472 -212.51472 -3.2616453e-05 -6.8813177e-06 -2.6706518e-05 -6.4261523e-05 -212.51472 0 8100 -212.51472 -212.51472 -1.2843975e-08 1.602379e-07 -1.1720394e-07 -8.1565879e-08 -212.51472 0 8200 -212.51472 -212.51472 1.7905117e-09 1.474164e-09 2.3792823e-09 1.5180887e-09 -212.51472 0 8201 -212.51472 -212.51472 -8.1770344e-10 -1.1919441e-09 -5.0501766e-10 -7.5614855e-10 -212.51472 0 Loop time of 16.5511 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 = -212.514714627 -212.514719016 -212.514719016 Force two-norm initial, final = 0.064122 7.72475e-12 Force max component initial, final = 0.0469034 3.73274e-12 Final line search alpha, max atom move = 1 3.73274e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.473 | 15.473 | 15.473 | 0.0 | 93.49 Neigh | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.13 Comm | 0.30363 | 0.30363 | 0.30363 | 0.0 | 1.83 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.01 Other | | 0.7513 | | | 4.54 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 = 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 : 8201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8201 -212.51267 -212.51267 -0.66779723 -18.73408 13.150143 3.5805454 -212.51267 0 8300 -212.51268 -212.51268 -0.01295998 -0.021256551 0.0045449025 -0.02216829 -212.51268 0 8400 -212.51268 -212.51268 -0.0011280618 -0.0029892049 0.0017191055 -0.0021140859 -212.51268 0 8500 -212.51268 -212.51268 -5.7198093e-05 0.00011547053 -0.00015841488 -0.00012864993 -212.51268 0 8600 -212.51268 -212.51268 -1.145873e-05 -1.1906679e-05 -1.9743249e-05 -2.7262621e-06 -212.51268 0 8666 -212.51268 -212.51268 -9.6104427e-09 -5.5352864e-09 -1.0373763e-08 -1.2922279e-08 -212.51268 0 Loop time of 14.0589 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 = -212.512674514 -212.512679683 -212.512679683 Force two-norm initial, final = 0.0726079 5.80505e-11 Force max component initial, final = 0.0586644 4.04645e-11 Final line search alpha, max atom move = 1 4.04645e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.29 | 13.29 | 13.29 | 0.0 | 94.53 Neigh | 0.0029149 | 0.0029149 | 0.0029149 | 0.0 | 0.02 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 1.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.017335 | 0.017335 | 0.017335 | 0.0 | 0.12 Other | | 0.5983 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 8666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8666 -212.51041 -212.51041 -1.369233 -18.8365 12.979018 1.7497829 -212.51041 0 8700 -212.51042 -212.51042 -0.031097541 -0.022580844 -0.02624871 -0.044463069 -212.51042 0 8800 -212.51042 -212.51042 -0.0050284917 -0.030008436 -0.01008456 0.025007521 -212.51042 0 8900 -212.51042 -212.51042 0.0095765697 0.011375569 0.0084065932 0.0089475471 -212.51042 0 9000 -212.51042 -212.51042 -6.986153e-06 2.1751741e-05 -9.1826183e-06 -3.3527582e-05 -212.51042 0 9083 -212.51042 -212.51042 -1.1770223e-07 -1.3118242e-07 -1.2398048e-07 -9.7943772e-08 -212.51042 0 Loop time of 12.6992 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.510413174 -212.510418423 -212.510418423 Force two-norm initial, final = 0.0719163 1.6861e-09 Force max component initial, final = 0.0589849 4.91854e-10 Final line search alpha, max atom move = 0.5 2.45927e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 94.17 Neigh | 0.0057414 | 0.0057414 | 0.0057414 | 0.0 | 0.05 Comm | 0.15105 | 0.15105 | 0.15105 | 0.0 | 1.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.01 Other | | 0.583 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9083 -212.50792 -212.50792 1.0701274 -15.380824 12.985534 5.6056719 -212.50792 0 9100 -212.50792 -212.50792 -0.052606584 -0.019386823 -0.036355838 -0.10207709 -212.50792 0 9200 -212.50792 -212.50792 0.001026454 -0.028995048 0.0019073944 0.030167015 -212.50792 0 9300 -212.50792 -212.50792 -0.00083506151 -0.0010569711 0.0008395268 -0.0022877402 -212.50792 0 9349 -212.50792 -212.50792 0.0026611064 -0.00060024368 0.0036508923 0.0049326705 -212.50792 0 Loop time of 8.10355 on 1 procs for 266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.507918631 -212.50792442 -212.50792442 Force two-norm initial, final = 0.0655473 2.06147e-05 Force max component initial, final = 0.0481634 1.5446e-05 Final line search alpha, max atom move = 1 1.5446e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6525 | 7.6525 | 7.6525 | 0.0 | 94.43 Neigh | 0.091798 | 0.091798 | 0.091798 | 0.0 | 1.13 Comm | 0.13984 | 0.13984 | 0.13984 | 0.0 | 1.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.01 Other | | 0.2186 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 9349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9349 -212.50521 -212.50521 0.3821091 -16.912334 12.08682 5.9718411 -212.50521 0 9400 -212.50522 -212.50522 0.50714054 0.39353992 0.47230738 0.65557432 -212.50522 0 9500 -212.50522 -212.50522 -0.010425082 -0.028169786 -0.0014960986 -0.001609363 -212.50522 0 9600 -212.50522 -212.50522 -0.017315608 0.002271674 -0.0097142988 -0.0445042 -212.50522 0 9700 -212.50522 -212.50522 0.0012812269 -0.0018506741 0.0028005478 0.002893807 -212.50522 0 9736 -212.50522 -212.50522 -0.0032980094 -0.0028528565 -0.0028086674 -0.0042325044 -212.50522 0 Loop time of 11.7845 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.505214393 -212.505220698 -212.505220698 Force two-norm initial, final = 0.0678519 1.84889e-05 Force max component initial, final = 0.0529594 1.32535e-05 Final line search alpha, max atom move = 1 1.32535e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 93.80 Neigh | 0.0087814 | 0.0087814 | 0.0087814 | 0.0 | 0.07 Comm | 0.16505 | 0.16505 | 0.16505 | 0.0 | 1.40 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.01 Other | | 0.556 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 9736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9736 -212.50231 -212.50231 1.2434801 -15.457695 12.654476 6.5336584 -212.50231 0 9800 -212.50232 -212.50232 0.042927888 0.017680462 -0.025698935 0.13680214 -212.50232 0 9900 -212.50232 -212.50232 -0.063651992 -0.022456389 -0.10298352 -0.065516063 -212.50232 0 10000 -212.50232 -212.50232 0.02975897 0.093015611 0.025166505 -0.028905205 -212.50232 0 10100 -212.50232 -212.50232 -0.00018139438 -0.0032183911 0.0027709819 -9.6773996e-05 -212.50232 0 10200 -212.50232 -212.50232 -7.0041597e-05 -0.00021708842 -0.00021334118 0.00022030481 -212.50232 0 10300 -212.50232 -212.50232 -1.6279036e-07 1.6086127e-06 -1.7869892e-06 -3.0999453e-07 -212.50232 0 10400 -212.50232 -212.50232 4.734032e-09 5.8177798e-08 -5.3238926e-08 9.2632242e-09 -212.50232 0 10500 -212.50232 -212.50232 -1.2118037e-08 -1.315966e-08 -1.565247e-08 -7.541981e-09 -212.50232 0 10600 -212.50232 -212.50232 -1.2921046e-09 -2.8772779e-09 3.7686764e-09 -4.7677123e-09 -212.50232 0 10639 -212.50232 -212.50232 -9.3898003e-10 -6.3505459e-09 8.3360439e-10 2.7000014e-09 -212.50232 0 Loop time of 27.3376 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 = -212.50231198 -212.502318705 -212.502318705 Force two-norm initial, final = 0.0659706 2.21351e-11 Force max component initial, final = 0.0484045 1.98877e-11 Final line search alpha, max atom move = 1 1.98877e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.799 | 25.799 | 25.799 | 0.0 | 94.37 Neigh | 0.055191 | 0.055191 | 0.055191 | 0.0 | 0.20 Comm | 0.34813 | 0.34813 | 0.34813 | 0.0 | 1.27 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 0.01 Other | | 1.133 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 10639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10639 -212.49923 -212.49923 1.3290075 -15.438632 12.479655 6.9459996 -212.49923 0 10700 -212.49923 -212.49923 -0.018844478 -0.032458568 -0.026782773 0.0027079063 -212.49923 0 10800 -212.49923 -212.49923 -0.048661825 -0.048918504 -0.062978908 -0.034088063 -212.49923 0 10887 -212.49923 -212.49923 6.6108455e-05 9.400092e-05 0.0012238668 -0.0011195424 -212.49923 0 Loop time of 7.5973 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.4992275 -212.499234661 -212.499234661 Force two-norm initial, final = 0.0660326 5.26986e-06 Force max component initial, final = 0.0483451 3.83228e-06 Final line search alpha, max atom move = 1 3.83228e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0494 | 7.0494 | 7.0494 | 0.0 | 92.79 Neigh | 0.092012 | 0.092012 | 0.092012 | 0.0 | 1.21 Comm | 0.08991 | 0.08991 | 0.08991 | 0.0 | 1.18 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.016849 | 0.016849 | 0.016849 | 0.0 | 0.22 Other | | 0.3491 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 : 10887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10887 -212.49598 -212.49598 0.61986314 -16.874385 11.545014 7.1889611 -212.49598 0 10900 -212.49599 -212.49599 0.25480136 0.18369338 0.60076495 -0.02005426 -212.49599 0 11000 -212.49599 -212.49599 0.0060657098 0.0056379597 0.02532238 -0.01276321 -212.49599 0 11100 -212.49599 -212.49599 -0.014996522 -0.011010821 -0.02375248 -0.010226267 -212.49599 0 11200 -212.49599 -212.49599 0.0004508362 0.00057311246 5.3012001e-05 0.00072638415 -212.49599 0 11300 -212.49599 -212.49599 -6.7862842e-08 -2.7381261e-06 2.6258814e-06 -9.1343847e-08 -212.49599 0 11400 -212.49599 -212.49599 2.2840563e-08 -6.2256887e-08 -5.5943896e-08 1.8672247e-07 -212.49599 0 11500 -212.49599 -212.49599 -1.6037756e-08 -1.7154251e-08 -1.6920343e-08 -1.4038673e-08 -212.49599 0 11581 -212.49599 -212.49599 3.688404e-10 2.5917326e-10 1.781062e-10 6.6924173e-10 -212.49599 0 Loop time of 21.1773 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.495982935 -212.495990547 -212.495990547 Force two-norm initial, final = 0.0680469 2.87542e-12 Force max component initial, final = 0.0528415 2.09567e-12 Final line search alpha, max atom move = 1 2.09567e-12 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.903 | 19.903 | 19.903 | 0.0 | 93.98 Neigh | 0.089028 | 0.089028 | 0.089028 | 0.0 | 0.42 Comm | 0.26689 | 0.26689 | 0.26689 | 0.0 | 1.26 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.916 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 : 11581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11581 -212.49261 -212.49261 -0.11705248 -18.972599 11.982918 6.6385237 -212.49261 0 11600 -212.49262 -212.49262 0.82573806 0.17674565 -0.13970472 2.4401733 -212.49262 0 11700 -212.49262 -212.49262 0.046055144 -0.061071596 0.23702915 -0.037792126 -212.49262 0 11800 -212.49262 -212.49262 0.01573045 0.030393031 -0.012332915 0.029131235 -212.49262 0 11887 -212.49262 -212.49262 -0.0077739587 -0.011054315 0.0059906381 -0.018258199 -212.49262 0 Loop time of 9.39401 on 1 procs for 306 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.492614406 -212.492622492 -212.492622492 Force two-norm initial, final = 0.073456 7.20046e-05 Force max component initial, final = 0.0594122 5.71739e-05 Final line search alpha, max atom move = 1 5.71739e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6905 | 8.6905 | 8.6905 | 0.0 | 92.51 Neigh | 0.0058188 | 0.0058188 | 0.0058188 | 0.0 | 0.06 Comm | 0.22005 | 0.22005 | 0.22005 | 0.0 | 2.34 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.01 Other | | 0.4769 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 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 = 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 : 11887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11887 -212.48913 -212.48913 -0.85594522 -16.75134 9.6396502 4.5438541 -212.48913 0 11900 -212.48913 -212.48913 0.085861594 0.36017252 0.039628033 -0.14221577 -212.48913 0 12000 -212.48913 -212.48913 0.056724976 0.0062462136 0.19888361 -0.034954897 -212.48913 0 12100 -212.48913 -212.48913 -0.054604588 -0.053979381 -0.002617952 -0.10721643 -212.48913 0 12200 -212.48913 -212.48913 -0.0029144619 -0.067312018 -0.028099971 0.086668603 -212.48913 0 12300 -212.48913 -212.48913 0.021967411 0.024433063 0.030768462 0.010700709 -212.48913 0 12400 -212.48913 -212.48913 0.0035985482 0.0033662258 0.0042276991 0.0032017198 -212.48913 0 12500 -212.48913 -212.48913 6.792408e-05 -4.73299e-05 0.00012449874 0.0001266034 -212.48913 0 12600 -212.48913 -212.48913 8.2376867e-08 7.6981383e-05 -7.8690041e-05 1.9557879e-06 -212.48913 0 12661 -212.48913 -212.48913 1.1443659e-08 7.1530761e-09 2.0094476e-08 7.0834249e-09 -212.48913 0 Loop time of 23.4706 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.489127301 -212.489134099 -212.489134099 Force two-norm initial, final = 0.0623867 1.60943e-09 Force max component initial, final = 0.0524564 3.08527e-10 Final line search alpha, max atom move = 0.5 1.54264e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.325 | 22.325 | 22.325 | 0.0 | 95.12 Neigh | 0.0028436 | 0.0028436 | 0.0028436 | 0.0 | 0.01 Comm | 0.31727 | 0.31727 | 0.31727 | 0.0 | 1.35 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.01 Other | | 0.8233 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 12661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12661 -212.48555 -212.48555 3.0759276 -11.887224 11.992343 9.1226643 -212.48555 0 12700 -212.48556 -212.48556 -0.50628361 -0.73590057 -0.57691377 -0.2060365 -212.48556 0 12800 -212.48556 -212.48556 0.074233562 0.093281089 0.060524119 0.068895478 -212.48556 0 12900 -212.48556 -212.48556 0.0035908167 0.0056524314 0.0029239153 0.0021961036 -212.48556 0 13000 -212.48556 -212.48556 0.00047250663 0.00023520376 0.00053814108 0.00064417505 -212.48556 0 13100 -212.48556 -212.48556 1.3886888e-06 1.378264e-06 1.3667384e-06 1.4210639e-06 -212.48556 0 13192 -212.48556 -212.48556 7.7888095e-08 9.8697119e-08 3.9518833e-08 9.5448334e-08 -212.48556 0 Loop time of 16.1214 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.485548148 -212.485557022 -212.485557022 Force two-norm initial, final = 0.0603753 4.70817e-10 Force max component initial, final = 0.0375535 3.09088e-10 Final line search alpha, max atom move = 1 3.09088e-10 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.078 | 15.078 | 15.078 | 0.0 | 93.53 Neigh | 0.089355 | 0.089355 | 0.089355 | 0.0 | 0.55 Comm | 0.28672 | 0.28672 | 0.28672 | 0.0 | 1.78 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.01 Other | | 0.6658 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13192 -212.48188 -212.48188 1.5552335 -15.05655 11.382526 8.3397242 -212.48188 0 13200 -212.48189 -212.48189 0.78686753 0.22979985 0.65833974 1.472463 -212.48189 0 13300 -212.48189 -212.48189 -0.0048981387 0.0087708835 0.0036126793 -0.027077979 -212.48189 0 13397 -212.48189 -212.48189 -0.0011514196 0.00018476122 -0.0027500508 -0.00088896925 -212.48189 0 Loop time of 6.21803 on 1 procs for 205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.481882701 -212.481891418 -212.481891418 Force two-norm initial, final = 0.0648714 1.91655e-05 Force max component initial, final = 0.0471498 8.61148e-06 Final line search alpha, max atom move = 1 8.61148e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.809 | 5.809 | 5.809 | 0.0 | 93.42 Neigh | 0.032035 | 0.032035 | 0.032035 | 0.0 | 0.52 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 1.91 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.01 Other | | 0.2578 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13397 -212.47815 -212.47815 -0.75633586 -18.420757 10.995089 5.1566605 -212.47815 0 13400 -212.47815 -212.47815 1.220047 0.71745127 -0.43637931 3.3790689 -212.47815 0 13500 -212.47816 -212.47816 0.015033666 -0.050862058 0.020805341 0.075157715 -212.47816 0 13600 -212.47816 -212.47816 0.005623565 -0.0083101852 0.011630135 0.013550745 -212.47816 0 13700 -212.47816 -212.47816 0.0003347652 -0.0041609176 0.00031422186 0.0048509914 -212.47816 0 13800 -212.47816 -212.47816 1.3401391e-06 -0.00011657018 0.00012324899 -2.658396e-06 -212.47816 0 13864 -212.47816 -212.47816 4.0110004e-09 1.9664071e-09 1.7156302e-09 8.3509638e-09 -212.47816 0 Loop time of 14.1028 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.478148241 -212.478156468 -212.478156468 Force two-norm initial, final = 0.0693204 7.57432e-11 Force max component initial, final = 0.0576854 2.61509e-11 Final line search alpha, max atom move = 1 2.61509e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.159 | 13.159 | 13.159 | 0.0 | 93.31 Neigh | 0.0028741 | 0.0028741 | 0.0028741 | 0.0 | 0.02 Comm | 0.31352 | 0.31352 | 0.31352 | 0.0 | 2.22 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.01 Other | | 0.6262 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 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 : 13864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13864 -212.47437 -212.47437 1.5964558 -14.710049 10.886626 8.6127903 -212.47437 0 13900 -212.47437 -212.47437 0.029633993 0.026608459 0.13857534 -0.07628182 -212.47437 0 14000 -212.47438 -212.47438 -0.0048115865 -0.0089821338 -0.0049694404 -0.00048318545 -212.47438 0 14100 -212.47438 -212.47438 -0.00046352622 -0.00048204672 3.6160279e-05 -0.00094469223 -212.47438 0 14137 -212.47438 -212.47438 0.0001306643 -5.0367812e-05 0.00010335769 0.00033900302 -212.47438 0 Loop time of 8.41039 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 = -212.474366107 -212.474375076 -212.474375076 Force two-norm initial, final = 0.0636129 1.64722e-06 Force max component initial, final = 0.046065 1.06158e-06 Final line search alpha, max atom move = 1 1.06158e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9422 | 7.9422 | 7.9422 | 0.0 | 94.43 Neigh | 0.048428 | 0.048428 | 0.048428 | 0.0 | 0.58 Comm | 0.14476 | 0.14476 | 0.14476 | 0.0 | 1.72 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.01 Other | | 0.2743 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 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 = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14137 -212.47054 -212.47054 1.620266 -14.479275 10.622473 8.7175996 -212.47054 0 14200 -212.47055 -212.47055 -0.01100704 0.2816784 -0.39189495 0.077195437 -212.47055 0 14300 -212.47055 -212.47055 0.12828731 0.36668038 0.11432667 -0.096145128 -212.47055 0 14400 -212.47055 -212.47055 0.027420124 -0.013138073 0.057708011 0.037690435 -212.47055 0 14500 -212.47055 -212.47055 -0.01123738 -0.01702701 -0.0057581905 -0.010926938 -212.47055 0 14600 -212.47055 -212.47055 -3.8579174e-07 1.4344642e-05 -4.7851632e-06 -1.0716854e-05 -212.47055 0 14700 -212.47055 -212.47055 -1.7773579e-07 -1.9840709e-07 -1.7512035e-07 -1.5967993e-07 -212.47055 0 14800 -212.47055 -212.47055 -4.8212265e-10 1.0556077e-08 -6.7567837e-09 -5.2456612e-09 -212.47055 0 14900 -212.47055 -212.47055 1.0780598e-09 6.7859967e-09 4.7742581e-10 -4.0292431e-09 -212.47055 0 14920 -212.47055 -212.47055 -1.3318232e-09 -9.0251467e-10 -1.6879837e-09 -1.4049713e-09 -212.47055 0 Loop time of 23.698 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 = -212.470539152 -212.47054817 -212.47054817 Force two-norm initial, final = 0.062797 8.03191e-12 Force max component initial, final = 0.0453427 5.28584e-12 Final line search alpha, max atom move = 1 5.28584e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.281 | 22.281 | 22.281 | 0.0 | 94.02 Neigh | 0.08899 | 0.08899 | 0.08899 | 0.0 | 0.38 Comm | 0.33048 | 0.33048 | 0.33048 | 0.0 | 1.39 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.01 Other | | 0.9952 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14920 -212.46668 -212.46668 1.6370545 -14.224641 10.349171 8.7866333 -212.46668 0 15000 -212.46669 -212.46669 -0.072055765 0.19357524 -0.21079084 -0.1989517 -212.46669 0 15100 -212.46669 -212.46669 -0.158628 -0.055285108 -0.29132101 -0.12927789 -212.46669 0 15200 -212.46669 -212.46669 0.050726077 0.044806195 0.04211628 0.065255756 -212.46669 0 15300 -212.46669 -212.46669 -0.0045146635 -0.041342267 0.014988031 0.012810246 -212.46669 0 15400 -212.46669 -212.46669 -1.4652327e-05 -5.045154e-05 6.44703e-06 4.753011e-08 -212.46669 0 15500 -212.46669 -212.46669 -4.0762361e-08 8.9169232e-08 -1.1833265e-07 -9.3123666e-08 -212.46669 0 15541 -212.46669 -212.46669 1.0517747e-06 6.2574059e-07 1.3563999e-06 1.1731836e-06 -212.46669 0 Loop time of 18.8886 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 = -212.466682391 -212.466691401 -212.466691401 Force two-norm initial, final = 0.0618707 5.956e-09 Force max component initial, final = 0.0445458 4.24755e-09 Final line search alpha, max atom move = 1 4.24755e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.765 | 17.765 | 17.765 | 0.0 | 94.05 Neigh | 0.011547 | 0.011547 | 0.011547 | 0.0 | 0.06 Comm | 0.27298 | 0.27298 | 0.27298 | 0.0 | 1.45 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.12 Other | | 0.8171 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15541 -212.46281 -212.46281 1.6473765 -13.947083 10.067442 8.8217708 -212.46281 0 15600 -212.46282 -212.46282 0.1383006 0.42103831 0.034074138 -0.040210654 -212.46282 0 15700 -212.46282 -212.46282 0.11035081 0.046651969 0.097779721 0.18662073 -212.46282 0 15800 -212.46282 -212.46282 -0.0041827434 -0.028141133 -0.024848077 0.04044098 -212.46282 0 15900 -212.46282 -212.46282 -0.0066749422 -0.006276305 -0.0062477684 -0.0075007532 -212.46282 0 16000 -212.46282 -212.46282 -0.00010331635 -8.2403348e-05 -0.00011602475 -0.00011152096 -212.46282 0 16100 -212.46282 -212.46282 -7.1674825e-06 -1.1572866e-05 -5.1952675e-06 -4.7343144e-06 -212.46282 0 16200 -212.46282 -212.46282 -3.9909837e-09 3.4544179e-09 -1.1462901e-08 -3.9644683e-09 -212.46282 0 16300 -212.46282 -212.46282 -1.6729566e-12 -2.666249e-09 1.7317773e-09 9.2945279e-10 -212.46282 0 16400 -212.46282 -212.46282 1.8391873e-10 5.4235753e-10 7.5938067e-10 -7.49982e-10 -212.46282 0 16500 -212.46282 -212.46282 7.456835e-10 1.3068581e-09 1.1264713e-09 -1.9627883e-10 -212.46282 0 16504 -212.46282 -212.46282 1.0090483e-09 8.0807848e-10 1.1305083e-09 1.0885581e-09 -212.46282 0 Loop time of 29.3184 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.462811061 -212.462820006 -212.462820006 Force two-norm initial, final = 0.0608378 6.184e-12 Force max component initial, final = 0.043677 3.54021e-12 Final line search alpha, max atom move = 1 3.54021e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.419 | 27.419 | 27.419 | 0.0 | 93.52 Neigh | 0.089172 | 0.089172 | 0.089172 | 0.0 | 0.30 Comm | 0.55333 | 0.55333 | 0.55333 | 0.0 | 1.89 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.08 Other | | 1.233 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16504 -212.45896 -212.45896 3.1933094 -10.36876 10.143634 9.8050543 -212.45896 0 16600 -212.45896 -212.45896 -0.31859665 -0.75458667 -0.64752038 0.44631709 -212.45896 0 16700 -212.45896 -212.45896 -0.01414822 -0.039559808 -0.11946673 0.11658188 -212.45896 0 16800 -212.45896 -212.45896 0.032022495 0.054845736 -0.029282008 0.070503757 -212.45896 0 16900 -212.45896 -212.45896 0.0073210746 0.00050028903 0.014779431 0.0066835032 -212.45896 0 17000 -212.45896 -212.45896 4.4394112e-05 0.00085773237 -0.00027707485 -0.00044747518 -212.45896 0 17077 -212.45896 -212.45896 -3.8264623e-05 -4.634242e-05 -3.9183003e-05 -2.9268445e-05 -212.45896 0 Loop time of 17.5477 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 = -212.458955061 -212.458964367 -212.458964367 Force two-norm initial, final = 0.0551796 2.12594e-07 Force max component initial, final = 0.0324714 1.45138e-07 Final line search alpha, max atom move = 1 1.45138e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.593 | 16.593 | 16.593 | 0.0 | 94.56 Neigh | 0.043204 | 0.043204 | 0.043204 | 0.0 | 0.25 Comm | 0.2328 | 0.2328 | 0.2328 | 0.0 | 1.33 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.6768 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17077 -212.45512 -212.45512 1.627296 -13.3658 9.4717381 8.7759496 -212.45512 0 17100 -212.45513 -212.45513 -2.6901177e-05 0.28102712 -0.22371764 -0.057390185 -212.45513 0 17200 -212.45513 -212.45513 0.062214181 0.15312429 0.0055552565 0.027962997 -212.45513 0 17300 -212.45513 -212.45513 -0.0052065689 0.0024850195 -0.014140844 -0.0039638827 -212.45513 0 17400 -212.45513 -212.45513 9.853958e-05 0.0033658776 -0.0024308206 -0.00063943826 -212.45513 0 17500 -212.45513 -212.45513 7.981003e-05 0.00031781889 0.00069172327 -0.00077011207 -212.45513 0 17600 -212.45513 -212.45513 2.4146677e-06 6.7124613e-06 1.874915e-05 -1.8217609e-05 -212.45513 0 17700 -212.45513 -212.45513 -1.1251572e-09 -5.0393675e-09 4.6549889e-09 -2.9910931e-09 -212.45513 0 17765 -212.45513 -212.45513 -3.4634923e-09 -5.5842132e-09 -2.0867192e-09 -2.7195446e-09 -212.45513 0 Loop time of 20.8942 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.455119028 -212.455127675 -212.455127675 Force two-norm initial, final = 0.0585084 2.3017e-11 Force max component initial, final = 0.0418579 1.74893e-11 Final line search alpha, max atom move = 1 1.74893e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.562 | 19.562 | 19.562 | 0.0 | 93.62 Neigh | 0.095867 | 0.095867 | 0.095867 | 0.0 | 0.46 Comm | 0.23006 | 0.23006 | 0.23006 | 0.0 | 1.10 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.01 Other | | 1.005 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 17765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17765 -212.45131 -212.45131 1.6192313 -13.023762 9.1670978 8.714358 -212.45131 0 17800 -212.45132 -212.45132 0.09428464 0.0068190481 -0.47410737 0.75014224 -212.45132 0 17900 -212.45132 -212.45132 0.0011837099 -0.0010458056 0.0066146242 -0.002017689 -212.45132 0 18000 -212.45132 -212.45132 0.0018960569 0.013099326 0.0058599643 -0.01327112 -212.45132 0 18029 -212.45132 -212.45132 -2.737176e-05 0.0016636174 -0.00058518371 -0.0011605489 -212.45132 0 Loop time of 8.0763 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.451310625 -212.451319053 -212.451319053 Force two-norm initial, final = 0.0571658 6.7652e-06 Force max component initial, final = 0.0407871 5.21036e-06 Final line search alpha, max atom move = 1 5.21036e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5765 | 7.5765 | 7.5765 | 0.0 | 93.81 Neigh | 0.014289 | 0.014289 | 0.014289 | 0.0 | 0.18 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 1.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.01 Other | | 0.341 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 18029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18029 -212.44754 -212.44754 0.045899636 -13.618626 7.3707194 6.3856057 -212.44754 0 18100 -212.44755 -212.44755 0.141923 0.56775718 -0.45018929 0.30820111 -212.44755 0 18200 -212.44755 -212.44755 0.11273686 -0.024117077 0.22567973 0.13664792 -212.44755 0 18300 -212.44755 -212.44755 -0.017114742 -0.015925914 -0.039130766 0.0037124534 -212.44755 0 18400 -212.44755 -212.44755 -0.023468858 -0.080149636 -0.032203975 0.041947036 -212.44755 0 18500 -212.44755 -212.44755 0.022512129 0.025630642 0.026419383 0.015486361 -212.44755 0 18600 -212.44755 -212.44755 3.0927839e-05 -0.0017379407 0.0010601812 0.00077054304 -212.44755 0 18666 -212.44755 -212.44755 -3.664817e-06 -1.6009728e-06 -1.2433134e-05 3.0396558e-06 -212.44755 0 Loop time of 19.3589 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.447544474 -212.447551866 -212.447551866 Force two-norm initial, final = 0.0527593 5.77238e-07 Force max component initial, final = 0.0426505 1.13891e-07 Final line search alpha, max atom move = 0.5 5.69453e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 93.72 Neigh | 0.049446 | 0.049446 | 0.049446 | 0.0 | 0.26 Comm | 0.40886 | 0.40886 | 0.40886 | 0.0 | 2.11 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.01 Other | | 0.7552 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18666 -212.44385 -212.44385 -0.76783835 -13.719021 6.2943938 5.121112 -212.44385 0 18700 -212.44385 -212.44385 -0.071910738 0.15619066 0.1122771 -0.48419998 -212.44385 0 18800 -212.44385 -212.44385 -0.022277502 0.13517416 -0.17272311 -0.029283549 -212.44385 0 18900 -212.44385 -212.44385 -0.011216328 -0.12732026 0.14570755 -0.052036272 -212.44385 0 19000 -212.44385 -212.44385 0.020196187 0.04092883 -0.037298549 0.05695828 -212.44385 0 19100 -212.44385 -212.44385 -0.0031019481 -0.0031806592 -0.0029827474 -0.0031424376 -212.44385 0 19200 -212.44385 -212.44385 -8.2808522e-05 -9.6277942e-05 -7.0379707e-05 -8.1767918e-05 -212.44385 0 19300 -212.44385 -212.44385 -5.5865918e-08 -9.6867075e-08 -4.272719e-08 -2.8003488e-08 -212.44385 0 19400 -212.44385 -212.44385 2.7896322e-08 -3.4765671e-08 6.5330004e-08 5.3124634e-08 -212.44385 0 19434 -212.44385 -212.44385 9.1840998e-10 2.645681e-09 1.3674972e-09 -1.2579483e-09 -212.44385 0 Loop time of 23.2713 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 = -212.443845549 -212.443851912 -212.443851912 Force two-norm initial, final = 0.0502261 1.39727e-11 Force max component initial, final = 0.0429653 8.28616e-12 Final line search alpha, max atom move = 1 8.28616e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.86 | 21.86 | 21.86 | 0.0 | 93.94 Neigh | 0.005847 | 0.005847 | 0.005847 | 0.0 | 0.03 Comm | 0.34133 | 0.34133 | 0.34133 | 0.0 | 1.47 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.01 Other | | 1.062 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 19434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19434 -212.44021 -212.44021 1.5437038 -11.891935 8.1974007 8.3256452 -212.44021 0 19500 -212.44022 -212.44022 -0.02375935 0.13969743 -0.13543111 -0.075544373 -212.44022 0 19600 -212.44022 -212.44022 0.038302808 0.015825482 0.023820422 0.07526252 -212.44022 0 19700 -212.44022 -212.44022 -0.010541995 -0.042683687 0.011826426 -0.00076872496 -212.44022 0 19800 -212.44022 -212.44022 0.0033186707 0.0060136131 -0.0038072505 0.0077496494 -212.44022 0 19900 -212.44022 -212.44022 -2.216091e-05 -3.4344789e-05 -3.1084448e-05 -1.0534936e-06 -212.44022 0 20000 -212.44022 -212.44022 1.3162262e-09 -2.3184142e-08 -3.2784733e-09 3.0411294e-08 -212.44022 0 20025 -212.44022 -212.44022 -3.6485714e-09 1.3169976e-08 -1.7888711e-08 -6.2269797e-09 -212.44022 0 Loop time of 17.9602 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.44021229 -212.440219795 -212.440219795 Force two-norm initial, final = 0.0525191 8.1869e-11 Force max component initial, final = 0.0372431 5.60224e-11 Final line search alpha, max atom move = 1 5.60224e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.013 | 17.013 | 17.013 | 0.0 | 94.72 Neigh | 0.029135 | 0.029135 | 0.029135 | 0.0 | 0.16 Comm | 0.20508 | 0.20508 | 0.20508 | 0.0 | 1.14 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 0.7118 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20025 -212.43666 -212.43666 -0.048361364 -11.807387 7.4952339 4.1670692 -212.43666 0 20100 -212.43667 -212.43667 -0.01888467 -0.095296164 -0.13687545 0.1755176 -212.43667 0 20200 -212.43667 -212.43667 0.099911729 -0.086444405 0.11890273 0.26727687 -212.43667 0 20300 -212.43667 -212.43667 0.026021207 -0.0017574607 0.14439935 -0.064578271 -212.43667 0 20400 -212.43667 -212.43667 -0.013852719 -0.012781758 -0.0015597592 -0.027216641 -212.43667 0 20500 -212.43667 -212.43667 -0.0011123161 -0.0051524573 -0.0016299311 0.0034454401 -212.43667 0 20600 -212.43667 -212.43667 -0.00016480206 -3.9211406e-06 -0.00023122127 -0.00025926378 -212.43667 0 20700 -212.43667 -212.43667 1.030628e-06 1.1025725e-07 4.0258722e-06 -1.0442456e-06 -212.43667 0 20800 -212.43667 -212.43667 -1.5021762e-08 2.617596e-07 9.7102534e-08 -4.0392742e-07 -212.43667 0 20900 -212.43667 -212.43667 9.8458905e-10 2.518379e-09 -1.5558091e-09 1.9911972e-09 -212.43667 0 20925 -212.43667 -212.43667 1.5565046e-09 3.4998573e-11 1.4156085e-09 3.2189066e-09 -212.43667 0 Loop time of 27.4243 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.436662092 -212.436668192 -212.436668192 Force two-norm initial, final = 0.0460047 1.12078e-11 Force max component initial, final = 0.0369787 1.00809e-11 Final line search alpha, max atom move = 1 1.00809e-11 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.871 | 25.871 | 25.871 | 0.0 | 94.34 Neigh | 0.043798 | 0.043798 | 0.043798 | 0.0 | 0.16 Comm | 0.42521 | 0.42521 | 0.42521 | 0.0 | 1.55 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.01 Other | | 1.082 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 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 : 20925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20925 -212.43321 -212.43321 -0.092770235 -11.374004 7.159872 3.9358214 -212.43321 0 21000 -212.43321 -212.43321 -0.10183113 -0.16377112 -0.079698613 -0.062023645 -212.43321 0 21100 -212.43321 -212.43321 -0.093541738 -0.059151926 -0.22392958 0.002456292 -212.43321 0 21200 -212.43321 -212.43321 0.0050543487 0.013807122 0.0048484754 -0.0034925517 -212.43321 0 21246 -212.43321 -212.43321 -0.0083703673 -0.0090982078 -0.013685847 -0.0023270468 -212.43321 0 Loop time of 9.77086 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.433208057 -212.433213888 -212.433213888 Force two-norm initial, final = 0.0441972 6.53087e-05 Force max component initial, final = 0.0356214 4.28603e-05 Final line search alpha, max atom move = 1 4.28603e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1674 | 9.1674 | 9.1674 | 0.0 | 93.82 Neigh | 0.043697 | 0.043697 | 0.043697 | 0.0 | 0.45 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 1.30 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.01 Other | | 0.4317 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 21246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21246 -212.42985 -212.42985 1.4170483 -10.609653 7.1791293 7.6816684 -212.42985 0 21300 -212.42986 -212.42986 0.13663302 0.1060494 0.41214074 -0.10829109 -212.42986 0 21400 -212.42986 -212.42986 -0.085008083 -0.24235751 0.10052309 -0.11318983 -212.42986 0 21500 -212.42986 -212.42986 -0.042223075 -0.03265276 -0.094110516 9.4050667e-05 -212.42986 0 21600 -212.42986 -212.42986 -0.00040106357 -0.00088288706 -0.0011187841 0.00079848045 -212.42986 0 21700 -212.42986 -212.42986 0.0027821246 0.0048124652 0.001445181 0.0020887277 -212.42986 0 21800 -212.42986 -212.42986 0.00011164106 6.6823985e-05 0.00012770136 0.00014039784 -212.42986 0 21900 -212.42986 -212.42986 1.0241908e-06 1.6794023e-06 4.0848913e-07 9.8468109e-07 -212.42986 0 21910 -212.42986 -212.42986 -3.8572966e-10 -2.0493875e-07 2.5713558e-07 -5.3354011e-08 -212.42986 0 Loop time of 20.1946 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 = -212.429853966 -212.429860268 -212.429860268 Force two-norm initial, final = 0.0470733 1.05116e-09 Force max component initial, final = 0.0332276 8.05287e-10 Final line search alpha, max atom move = 1 8.05287e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.848 | 18.848 | 18.848 | 0.0 | 93.33 Neigh | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.53 Comm | 0.31316 | 0.31316 | 0.31316 | 0.0 | 1.55 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.9248 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21910 -212.42661 -212.42661 1.3808127 -10.137816 6.846796 7.4334578 -212.42661 0 22000 -212.42662 -212.42662 0.0054574627 0.057144547 -0.043925472 0.0031533126 -212.42662 0 22100 -212.42662 -212.42662 0.0077304477 0.012118079 0.02382284 -0.012749576 -212.42662 0 22200 -212.42662 -212.42662 0.0015638639 -0.00042054381 -0.0028031492 0.0079152847 -212.42662 0 22300 -212.42662 -212.42662 -4.7984597e-05 -2.0616244e-05 -0.00013194594 8.6083937e-06 -212.42662 0 22400 -212.42662 -212.42662 -6.9411161e-05 -1.1454657e-05 -3.4190918e-05 -0.00016258791 -212.42662 0 22500 -212.42662 -212.42662 -1.729275e-05 -1.8433531e-05 -4.0838279e-05 7.3935595e-06 -212.42662 0 22600 -212.42662 -212.42662 -2.2408469e-06 -4.4452768e-06 -2.9202409e-07 -1.9852398e-06 -212.42662 0 22700 -212.42662 -212.42662 1.6640476e-09 -6.2816756e-09 1.2496799e-08 -1.2229804e-09 -212.42662 0 22718 -212.42662 -212.42662 -3.37952e-09 -3.0982518e-09 -5.3707634e-09 -1.6695446e-09 -212.42662 0 Loop time of 24.6021 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.426611708 -212.426617567 -212.426617567 Force two-norm initial, final = 0.0451184 2.26717e-11 Force max component initial, final = 0.0317501 1.68201e-11 Final line search alpha, max atom move = 1 1.68201e-11 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.233 | 23.233 | 23.233 | 0.0 | 94.44 Neigh | 0.052553 | 0.052553 | 0.052553 | 0.0 | 0.21 Comm | 0.38174 | 0.38174 | 0.38174 | 0.0 | 1.55 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.01 Other | | 0.9326 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22718 -212.42349 -212.42349 1.3318943 -9.6612353 6.4963112 7.1606068 -212.42349 0 22800 -212.4235 -212.4235 -0.10566377 0.031087655 -0.09859043 -0.24948854 -212.4235 0 22900 -212.4235 -212.4235 -0.0016249447 -0.0016735094 -0.0029931143 -0.0002082105 -212.4235 0 23000 -212.4235 -212.4235 0.0002627831 0.00028899472 0.0014474321 -0.00094807755 -212.4235 0 23073 -212.4235 -212.4235 2.6986038e-05 2.7290698e-05 2.6604146e-05 2.7063271e-05 -212.4235 0 Loop time of 10.9468 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.423490078 -212.423495485 -212.423495485 Force two-norm initial, final = 0.0430852 2.89413e-07 Force max component initial, final = 0.0302578 8.54751e-08 Final line search alpha, max atom move = 1 8.54751e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 93.41 Neigh | 0.069003 | 0.069003 | 0.069003 | 0.0 | 0.63 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 1.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.01 Other | | 0.5417 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23073 -212.4205 -212.4205 1.2789244 -9.1716125 6.1417065 6.8666794 -212.4205 0 23100 -212.4205 -212.4205 0.33069953 1.3661741 0.048342427 -0.42241796 -212.4205 0 23200 -212.4205 -212.4205 -0.013060084 -0.011422173 -0.011669165 -0.016088913 -212.4205 0 23300 -212.4205 -212.4205 -0.0027851968 0.0059025789 0.00076777407 -0.015025943 -212.4205 0 23400 -212.4205 -212.4205 -0.0022547226 -0.0031711488 -0.0018252406 -0.0017677784 -212.4205 0 23500 -212.4205 -212.4205 -9.539156e-05 -5.9893602e-06 -0.00012947994 -0.00015070538 -212.4205 0 23600 -212.4205 -212.4205 -5.9235448e-08 -4.004021e-07 2.2589474e-07 -3.1989868e-09 -212.4205 0 23700 -212.4205 -212.4205 -4.9514863e-08 3.4748451e-08 -1.0400662e-07 -7.9286419e-08 -212.4205 0 23786 -212.4205 -212.4205 -9.7339295e-10 -6.1155347e-09 -8.5474187e-10 4.0500978e-09 -212.4205 0 Loop time of 21.913 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.420498226 -212.420503173 -212.420503173 Force two-norm initial, final = 0.0409826 2.66729e-11 Force max component initial, final = 0.0287246 1.91541e-11 Final line search alpha, max atom move = 1 1.91541e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.526 | 20.526 | 20.526 | 0.0 | 93.67 Neigh | 0.089402 | 0.089402 | 0.089402 | 0.0 | 0.41 Comm | 0.32576 | 0.32576 | 0.32576 | 0.0 | 1.49 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 0.97 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 : 23786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23786 -212.41764 -212.41764 1.2220559 -8.6698372 5.7832024 6.5528024 -212.41764 0 23800 -212.41765 -212.41765 -1.4781913 -0.068968015 -2.0919271 -2.2736789 -212.41765 0 23900 -212.41765 -212.41765 0.080649401 0.028217827 0.12658069 0.087149688 -212.41765 0 24000 -212.41765 -212.41765 0.012921002 -0.041300398 0.041195177 0.038868229 -212.41765 0 24100 -212.41765 -212.41765 -0.0054293645 -0.029591654 0.0068784764 0.0064250842 -212.41765 0 24200 -212.41765 -212.41765 0.0011692248 0.0010797803 0.00077579876 0.0016520954 -212.41765 0 24300 -212.41765 -212.41765 1.6730167e-05 1.4613116e-05 2.1605658e-05 1.3971728e-05 -212.41765 0 24400 -212.41765 -212.41765 -1.5266995e-07 -1.291877e-07 -1.3670839e-07 -1.9211375e-07 -212.41765 0 24500 -212.41765 -212.41765 -3.8330674e-10 8.2432672e-10 -3.111871e-10 -1.6630598e-09 -212.41765 0 24565 -212.41765 -212.41765 2.1873724e-09 4.2574079e-09 1.4754886e-09 8.2922079e-10 -212.41765 0 Loop time of 23.7149 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.41764476 -212.417649245 -212.417649245 Force two-norm initial, final = 0.0388144 1.52125e-11 Force max component initial, final = 0.0271533 1.33345e-11 Final line search alpha, max atom move = 1 1.33345e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.13 | 22.13 | 22.13 | 0.0 | 93.32 Neigh | 0.052433 | 0.052433 | 0.052433 | 0.0 | 0.22 Comm | 0.41177 | 0.41177 | 0.41177 | 0.0 | 1.74 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.09 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.09 Other | | 1.077 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 24565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24565 -212.41494 -212.41494 1.1616052 -8.1566369 5.4211762 6.2202763 -212.41494 0 24600 -212.41494 -212.41494 -0.12519028 -0.17523335 -0.6347362 0.4343987 -212.41494 0 24700 -212.41494 -212.41494 -0.0099256641 0.00080723084 -0.0559001 0.025315876 -212.41494 0 24800 -212.41494 -212.41494 -0.0059207869 -0.016345803 -0.029522691 0.028106134 -212.41494 0 24900 -212.41494 -212.41494 -0.00073638567 -0.0028601362 -0.0014824183 0.0021333975 -212.41494 0 25000 -212.41494 -212.41494 0.00069812422 0.0032896749 -0.0022652128 0.0010699105 -212.41494 0 25100 -212.41494 -212.41494 -4.5300495e-08 -2.0676907e-08 -3.9522974e-08 -7.5701605e-08 -212.41494 0 25200 -212.41494 -212.41494 2.3240966e-08 2.7345485e-08 1.6576294e-08 2.5801119e-08 -212.41494 0 25300 -212.41494 -212.41494 7.1225107e-09 1.0776827e-08 7.9750891e-09 2.615616e-09 -212.41494 0 25400 -212.41494 -212.41494 1.2982136e-09 3.1320032e-09 6.72726e-10 8.9911726e-11 -212.41494 0 25475 -212.41494 -212.41494 -9.0273108e-10 -1.0314045e-09 -1.9886852e-10 -1.4779202e-09 -212.41494 0 Loop time of 27.7697 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 = -212.414937745 -212.41494177 -212.41494177 Force two-norm initial, final = 0.0365846 5.77449e-12 Force max component initial, final = 0.0255462 4.62873e-12 Final line search alpha, max atom move = 1 4.62873e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.143 | 26.143 | 26.143 | 0.0 | 94.14 Neigh | 0.086141 | 0.086141 | 0.086141 | 0.0 | 0.31 Comm | 0.34084 | 0.34084 | 0.34084 | 0.0 | 1.23 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 0.01 Other | | 1.198 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25475 -212.41238 -212.41238 1.0977811 -7.632834 5.055885 5.8702924 -212.41238 0 25500 -212.41239 -212.41239 -0.024179596 -0.060066745 -0.046236664 0.033764621 -212.41239 0 25600 -212.41239 -212.41239 -0.028319147 -0.12852162 0.019423323 0.024140856 -212.41239 0 25700 -212.41239 -212.41239 -0.0057963363 -0.0090129153 -0.008545095 0.00016900124 -212.41239 0 25800 -212.41239 -212.41239 -0.00036363622 -0.00029299135 -0.0011970414 0.00039912408 -212.41239 0 25900 -212.41239 -212.41239 -2.3514277e-08 5.181562e-06 -4.3225974e-06 -9.2950735e-07 -212.41239 0 26000 -212.41239 -212.41239 -3.1833605e-08 -1.6013162e-07 7.0497764e-08 -5.8669624e-09 -212.41239 0 26064 -212.41239 -212.41239 -2.059641e-09 2.305601e-09 -9.9696682e-09 1.4851443e-09 -212.41239 0 Loop time of 17.8884 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 = -212.412384707 -212.412388279 -212.412388279 Force two-norm initial, final = 0.0342972 3.81643e-11 Force max component initial, final = 0.0239059 3.12244e-11 Final line search alpha, max atom move = 1 3.12244e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.909 | 16.909 | 16.909 | 0.0 | 94.52 Neigh | 0.045393 | 0.045393 | 0.045393 | 0.0 | 0.25 Comm | 0.26675 | 0.26675 | 0.26675 | 0.0 | 1.49 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.12 Other | | 0.6459 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26064 -212.40999 -212.40999 1.0308198 -7.0992172 4.6876043 5.5040723 -212.40999 0 26100 -212.41 -212.41 -0.1399304 -0.38890485 -0.52119492 0.49030858 -212.41 0 26200 -212.41 -212.41 0.12150148 0.089008575 0.14506656 0.13042931 -212.41 0 26300 -212.41 -212.41 -0.0026646282 0.014847174 -0.0092574545 -0.013583604 -212.41 0 26400 -212.41 -212.41 -0.00776145 -0.0016835417 -0.023916237 0.002315429 -212.41 0 26500 -212.41 -212.41 -0.00036200394 0.00033638059 -0.00086926033 -0.00055313208 -212.41 0 26600 -212.41 -212.41 -1.3546286e-05 1.5360425e-05 9.7653684e-06 -6.576465e-05 -212.41 0 26700 -212.41 -212.41 -1.6973988e-09 2.6903689e-08 -2.9047235e-08 -2.9486502e-09 -212.41 0 26800 -212.41 -212.41 -8.7497373e-09 -6.8254976e-09 -3.9266732e-09 -1.5497041e-08 -212.41 0 26886 -212.41 -212.41 -2.4471831e-09 -6.0851865e-09 -1.2135868e-09 -4.2776002e-11 -212.41 0 Loop time of 24.9683 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 = -212.409992634 -212.409995766 -212.409995766 Force two-norm initial, final = 0.0319562 2.14874e-11 Force max component initial, final = 0.0222347 1.90594e-11 Final line search alpha, max atom move = 1 1.90594e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.444 | 23.444 | 23.444 | 0.0 | 93.89 Neigh | 0.0059109 | 0.0059109 | 0.0059109 | 0.0 | 0.02 Comm | 0.34127 | 0.34127 | 0.34127 | 0.0 | 1.37 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 0.01 Other | | 1.175 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26886 -212.40777 -212.40777 0.96095769 -6.5565665 4.316601 5.1228386 -212.40777 0 26900 -212.40777 -212.40777 -0.0046900977 0.0031769825 -0.043312326 0.026065051 -212.40777 0 27000 -212.40777 -212.40777 0.21515755 0.21907694 0.22825242 0.1981433 -212.40777 0 27100 -212.40777 -212.40777 3.6570389e-05 -0.048696967 0.0022530493 0.046553629 -212.40777 0 27200 -212.40777 -212.40777 -0.0035903015 0.030819791 -0.0267469 -0.014843796 -212.40777 0 27300 -212.40777 -212.40777 -4.6393754e-05 -8.5244251e-05 0.00015592842 -0.00020986543 -212.40777 0 27400 -212.40777 -212.40777 -4.2527182e-05 -1.8013901e-05 -4.7590085e-05 -6.197756e-05 -212.40777 0 27500 -212.40777 -212.40777 -1.2382093e-08 -1.6321817e-07 -1.0481476e-07 2.3088666e-07 -212.40777 0 27587 -212.40777 -212.40777 3.0725593e-08 1.7914018e-08 3.992179e-08 3.4340971e-08 -212.40777 0 Loop time of 21.3839 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.407767978 -212.407770686 -212.407770686 Force two-norm initial, final = 0.0295656 1.78169e-10 Force max component initial, final = 0.0205353 1.25034e-10 Final line search alpha, max atom move = 1 1.25034e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.141 | 20.141 | 20.141 | 0.0 | 94.19 Neigh | 0.0086448 | 0.0086448 | 0.0086448 | 0.0 | 0.04 Comm | 0.34449 | 0.34449 | 0.34449 | 0.0 | 1.61 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.01 Other | | 0.8875 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27587 -212.40572 -212.40572 0.88843109 -6.005654 3.9431337 4.7278135 -212.40572 0 27600 -212.40572 -212.40572 -0.63687847 -0.76638844 -0.95694484 -0.18730212 -212.40572 0 27700 -212.40572 -212.40572 0.0032092862 0.0030449578 0.0043530839 0.0022298169 -212.40572 0 27800 -212.40572 -212.40572 0.00035538973 0.0003915227 -5.3972208e-05 0.00072861869 -212.40572 0 27900 -212.40572 -212.40572 1.4189186e-05 9.47317e-06 1.0769825e-05 2.2324562e-05 -212.40572 0 28000 -212.40572 -212.40572 9.2084716e-08 1.066776e-05 -1.0575726e-05 1.8422008e-07 -212.40572 0 28060 -212.40572 -212.40572 1.3211706e-09 1.5959317e-09 5.8050558e-10 1.7870746e-09 -212.40572 0 Loop time of 14.3584 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 = -212.405716659 -212.405718963 -212.405718963 Force two-norm initial, final = 0.0271296 1.12058e-11 Force max component initial, final = 0.0188099 5.59714e-12 Final line search alpha, max atom move = 1 5.59714e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.556 | 13.556 | 13.556 | 0.0 | 94.41 Neigh | 0.0058181 | 0.0058181 | 0.0058181 | 0.0 | 0.04 Comm | 0.23711 | 0.23711 | 0.23711 | 0.0 | 1.65 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.037773 | 0.037773 | 0.037773 | 0.0 | 0.26 Other | | 0.5219 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28060 -212.40384 -212.40384 0.8134761 -5.4472435 3.5674532 4.3202187 -212.40384 0 28100 -212.40385 -212.40385 0.0042395786 0.013027767 -0.0072508362 0.0069418046 -212.40385 0 28200 -212.40385 -212.40385 0.0011679987 0.0050350595 0.0054532019 -0.0069842654 -212.40385 0 28300 -212.40385 -212.40385 0.00030282621 0.0008236504 -8.1348419e-05 0.00016617663 -212.40385 0 28400 -212.40385 -212.40385 1.3091106e-06 -1.1524645e-05 -7.522307e-06 2.2974284e-05 -212.40385 0 28500 -212.40385 -212.40385 2.3406014e-09 -3.2856949e-09 2.5653837e-08 -1.5346338e-08 -212.40385 0 28600 -212.40385 -212.40385 -7.7039876e-09 2.2263039e-09 4.7343326e-09 -3.0072599e-08 -212.40385 0 28700 -212.40385 -212.40385 4.2239817e-09 8.22862e-09 5.2292303e-09 -7.8590528e-10 -212.40385 0 28707 -212.40385 -212.40385 -1.6675138e-09 1.0154568e-09 -2.4280802e-09 -3.5899181e-09 -212.40385 0 Loop time of 19.6511 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.403844066 -212.40384599 -212.40384599 Force two-norm initial, final = 0.0246522 4.29626e-11 Force max component initial, final = 0.0170611 1.12437e-11 Final line search alpha, max atom move = 1 1.12437e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 94.15 Neigh | 0.0058429 | 0.0058429 | 0.0058429 | 0.0 | 0.03 Comm | 0.28274 | 0.28274 | 0.28274 | 0.0 | 1.44 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.859 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28707 -212.40216 -212.40216 1.5143235 -2.7213008 3.2361026 4.0281688 -212.40216 0 28800 -212.40216 -212.40216 0.027590399 0.019388148 0.022923028 0.040460021 -212.40216 0 28900 -212.40216 -212.40216 -0.0047831134 0.033541326 -0.011333551 -0.036557115 -212.40216 0 29000 -212.40216 -212.40216 0.0019617965 0.0029853108 0.0028165687 8.350995e-05 -212.40216 0 29006 -212.40216 -212.40216 -2.4719203e-06 0.00055564917 0.0002368908 -0.00079995573 -212.40216 0 Loop time of 9.10536 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402156144 -212.402157687 -212.402157687 Force two-norm initial, final = 0.018495 4.55186e-06 Force max component initial, final = 0.0126165 2.50551e-06 Final line search alpha, max atom move = 1 2.50551e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5212 | 8.5212 | 8.5212 | 0.0 | 93.58 Neigh | 0.0028951 | 0.0028951 | 0.0028951 | 0.0 | 0.03 Comm | 0.080723 | 0.080723 | 0.080723 | 0.0 | 0.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.01 Other | | 0.4998 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 29006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29006 -212.40067 -212.40067 0.64485801 -4.3441612 2.8096678 3.4690674 -212.40067 0 29100 -212.40067 -212.40067 0.023919754 -0.013937177 0.091995598 -0.0062991603 -212.40067 0 29166 -212.40067 -212.40067 0.0066115084 0.010257517 0.013943715 -0.0043667065 -212.40067 0 Loop time of 4.87552 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 = -212.400666313 -212.40066756 -212.40066756 Force two-norm initial, final = 0.0196547 6.83075e-05 Force max component initial, final = 0.0136063 4.36728e-05 Final line search alpha, max atom move = 1 4.36728e-05 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5476 | 4.5476 | 4.5476 | 0.0 | 93.27 Neigh | 0.005687 | 0.005687 | 0.005687 | 0.0 | 0.12 Comm | 0.053571 | 0.053571 | 0.053571 | 0.0 | 1.10 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Other | | 0.2683 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29166 -212.39938 -212.39938 1.3417975 -1.9401846 2.4425366 3.5230407 -212.39938 0 29200 -212.39938 -212.39938 0.022588082 -0.049440906 0.056005114 0.061200037 -212.39938 0 29300 -212.39938 -212.39938 -0.0032754437 -0.00069298006 -0.0031217768 -0.0060115744 -212.39938 0 29400 -212.39938 -212.39938 0.00035383341 0.002786249 0.0008806227 -0.0026053715 -212.39938 0 29500 -212.39938 -212.39938 5.7028972e-05 0.00020305191 0.00014438963 -0.00017635463 -212.39938 0 29550 -212.39938 -212.39938 0.00016975391 0.00019061793 0.00017923418 0.00013940961 -212.39938 0 Loop time of 11.6575 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399375548 -212.399376577 -212.399376577 Force two-norm initial, final = 0.0148957 9.29848e-07 Force max component initial, final = 0.0110346 5.97046e-07 Final line search alpha, max atom move = 1 5.97046e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 94.27 Neigh | 0.0028951 | 0.0028951 | 0.0028951 | 0.0 | 0.02 Comm | 0.22568 | 0.22568 | 0.22568 | 0.0 | 1.94 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.01 Other | | 0.438 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 29550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29550 -212.39828 -212.39828 -1.0884832 -3.5328074 1.6750927 -1.4077348 -212.39828 0 29600 -212.39828 -212.39828 0.0083208157 0.014231429 -0.0030596276 0.013790646 -212.39828 0 29700 -212.39828 -212.39828 -0.010637452 0.00081558054 -0.02642402 -0.0063039166 -212.39828 0 29800 -212.39828 -212.39828 -0.0016788055 -0.0064311857 -0.0042737536 0.0056685227 -212.39828 0 29900 -212.39828 -212.39828 0.0018625945 0.0091323925 -0.0060787689 0.00253416 -212.39828 0 29996 -212.39828 -212.39828 6.1711947e-08 1.9719472e-07 3.9720437e-07 -4.0926325e-07 -212.39828 0 Loop time of 13.6011 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398283554 -212.398284141 -212.398284141 Force two-norm initial, final = 0.0130985 1.02465e-08 Force max component initial, final = 0.0110652 2.15811e-09 Final line search alpha, max atom move = 1 2.15811e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 95.11 Neigh | 0.00281 | 0.00281 | 0.00281 | 0.0 | 0.02 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.97 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.01 Other | | 0.5288 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 : 29996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29996 -212.3974 -212.3974 -0.40940929 -0.80098204 1.3360983 -1.7633441 -212.3974 0 30000 -212.3974 -212.3974 0.48780919 0.072540484 0.61524895 0.77563814 -212.3974 0 30100 -212.3974 -212.3974 -0.019017912 -0.04560699 -0.016874131 0.0054273842 -212.3974 0 30200 -212.3974 -212.3974 -0.023432671 -0.0096518046 -0.029973882 -0.030672326 -212.3974 0 30300 -212.3974 -212.3974 -0.00067002178 -0.00033898579 -0.00026404587 -0.0014070337 -212.3974 0 30400 -212.3974 -212.3974 -0.00017021209 0.00011908683 1.1386658e-05 -0.00064110976 -212.3974 0 30500 -212.3974 -212.3974 -2.3475046e-08 1.2049802e-07 -6.1744418e-07 4.2652103e-07 -212.3974 0 30600 -212.3974 -212.3974 -5.756759e-09 -1.5178754e-08 -9.0130442e-09 6.9215215e-09 -212.3974 0 30657 -212.3974 -212.3974 -1.1328835e-09 1.3788723e-09 -3.0428155e-09 -1.7347074e-09 -212.3974 0 Loop time of 20.1955 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397403692 -212.397404304 -212.397404304 Force two-norm initial, final = 0.00757555 1.19694e-11 Force max component initial, final = 0.005523 9.53038e-12 Final line search alpha, max atom move = 1 9.53038e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.916 | 18.916 | 18.916 | 0.0 | 93.66 Neigh | 0.0029521 | 0.0029521 | 0.0029521 | 0.0 | 0.01 Comm | 0.3497 | 0.3497 | 0.3497 | 0.0 | 1.73 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 0.9255 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30657 -212.39673 -212.39673 0.27785336 -2.0691681 1.2762451 1.626483 -212.39673 0 30700 -212.39673 -212.39673 -0.14423766 -0.10219876 -0.26118345 -0.069330778 -212.39673 0 30800 -212.39673 -212.39673 -0.02788758 -0.07373499 -0.027168949 0.0172412 -212.39673 0 30900 -212.39673 -212.39673 -0.0066566685 -0.00043515105 -0.0094123308 -0.010122524 -212.39673 0 31000 -212.39673 -212.39673 -0.00036857629 -0.0012610552 0.00017970991 -2.4383612e-05 -212.39673 0 31100 -212.39673 -212.39673 4.609751e-08 -2.9701473e-07 -2.1949504e-07 6.548023e-07 -212.39673 0 31200 -212.39673 -212.39673 3.0925961e-07 3.1472931e-07 3.1437175e-07 2.9867777e-07 -212.39673 0 31300 -212.39673 -212.39673 -1.0313037e-07 2.806878e-07 1.8373089e-07 -7.7380981e-07 -212.39673 0 31400 -212.39673 -212.39673 -3.0594042e-11 9.382062e-09 6.1122318e-09 -1.5586076e-08 -212.39673 0 31436 -212.39673 -212.39673 -1.1890622e-08 -2.9003533e-08 -2.6234718e-08 1.9566386e-08 -212.39673 0 Loop time of 23.6771 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396730483 -212.396730804 -212.396730804 Force two-norm initial, final = 0.00924241 1.42547e-10 Force max component initial, final = 0.00648086 9.08431e-11 Final line search alpha, max atom move = 1 9.08431e-11 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.278 | 22.278 | 22.278 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29668 | 0.29668 | 0.29668 | 0.0 | 1.25 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.01 Other | | 1.101 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31436 -212.39626 -212.39626 0.19296478 -1.4773147 0.89132215 1.1648869 -212.39626 0 31500 -212.39626 -212.39626 0.0064351822 0.00019478055 0.012337683 0.0067730832 -212.39626 0 31600 -212.39626 -212.39626 0.0089247636 9.7781536e-05 0.025767637 0.00090887237 -212.39626 0 31700 -212.39626 -212.39626 0.0016376948 0.0029184048 0.0022273037 -0.00023262417 -212.39626 0 31800 -212.39626 -212.39626 4.9383192e-08 -0.00038630285 0.00035074718 3.5703821e-05 -212.39626 0 31900 -212.39626 -212.39626 6.3153808e-08 7.5453512e-08 1.3362416e-07 -1.9616247e-08 -212.39626 0 32000 -212.39626 -212.39626 7.9197296e-09 2.5737645e-09 1.5008411e-08 6.1770137e-09 -212.39626 0 32023 -212.39626 -212.39626 -6.9536191e-09 -1.0597606e-08 3.6125564e-10 -1.0624507e-08 -212.39626 0 Loop time of 17.8342 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 = -212.396258586 -212.396258778 -212.396258778 Force two-norm initial, final = 0.00658929 5.07695e-11 Force max component initial, final = 0.00462712 3.32771e-11 Final line search alpha, max atom move = 1 3.32771e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.909 | 16.909 | 16.909 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17623 | 0.17623 | 0.17623 | 0.0 | 0.99 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.01 Other | | 0.7478 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32023 -212.39599 -212.39599 0.10751325 -0.88385015 0.50597541 0.70041449 -212.39599 0 32100 -212.39599 -212.39599 0.00013863594 0.021233857 -0.02862962 0.0078116705 -212.39599 0 32200 -212.39599 -212.39599 -0.00031982497 -0.00041089511 -0.00031098035 -0.00023759946 -212.39599 0 32229 -212.39599 -212.39599 5.6124099e-05 0.00029076763 -0.00021645531 9.4059974e-05 -212.39599 0 Loop time of 6.23683 on 1 procs for 206 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395989363 -212.395989469 -212.395989469 Force two-norm initial, final = 0.00393707 1.21824e-06 Force max component initial, final = 0.00276832 9.10723e-07 Final line search alpha, max atom move = 1 9.10723e-07 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9174 | 5.9174 | 5.9174 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07714 | 0.07714 | 0.07714 | 0.0 | 1.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.01 Other | | 0.2417 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32229 -212.39592 -212.39592 0.021787678 -0.28919877 0.12019674 0.23436506 -212.39592 0 32300 -212.39592 -212.39592 0.0001196878 -0.0011998966 0.0058237672 -0.0042648072 -212.39592 0 32400 -212.39592 -212.39592 -0.017196254 -0.0013117516 -0.019013417 -0.031263593 -212.39592 0 32500 -212.39592 -212.39592 -0.00069211728 0.0027787056 -0.0051303609 0.00027530346 -212.39592 0 32600 -212.39592 -212.39592 -0.0018230462 7.3423286e-05 -0.004184604 -0.001357958 -212.39592 0 32700 -212.39592 -212.39592 -1.8103335e-06 -3.2215071e-05 2.8610238e-05 -1.8261676e-06 -212.39592 0 32753 -212.39592 -212.39592 1.6417091e-06 -2.3355343e-05 -4.7036862e-06 3.2984157e-05 -212.39592 0 Loop time of 15.9117 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 = -212.395923546 -212.395923609 -212.395923609 Force two-norm initial, final = 0.00135066 1.27721e-07 Force max component initial, final = 0.000905806 1.0331e-07 Final line search alpha, max atom move = 1 1.0331e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.924 | 14.924 | 14.924 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28955 | 0.28955 | 0.28955 | 0.0 | 1.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.697 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32753 -212.39607 -212.39607 -0.85558325 2.0110124 -2.5892168 -1.9885453 -212.39607 0 32800 -212.39607 -212.39607 0.30001936 0.36008232 0.12858505 0.4113907 -212.39607 0 32900 -212.39607 -212.39607 0.036635724 -0.017322152 0.066671229 0.060558096 -212.39607 0 33000 -212.39607 -212.39607 -0.03466936 -0.049058751 -0.062932494 0.0079831644 -212.39607 0 33100 -212.39607 -212.39607 -0.011410861 -0.041754106 -0.0034452696 0.010966794 -212.39607 0 33200 -212.39607 -212.39607 -0.0015326825 -0.00023316563 -0.0039640036 -0.00040087838 -212.39607 0 33300 -212.39607 -212.39607 0.0048394235 0.0034513585 0.0049918718 0.0060750401 -212.39607 0 33343 -212.39607 -212.39607 0.0012245248 -0.0001213895 0.0064347683 -0.0026398045 -212.39607 0 Loop time of 17.9899 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 = -212.396072568 -212.396073338 -212.396073338 Force two-norm initial, final = 0.0120541 2.37978e-05 Force max component initial, final = 0.00810974 2.01545e-05 Final line search alpha, max atom move = 1 2.01545e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.847 | 16.847 | 16.847 | 0.0 | 93.65 Neigh | 0.039585 | 0.039585 | 0.039585 | 0.0 | 0.22 Comm | 0.36001 | 0.36001 | 0.36001 | 0.0 | 2.00 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.7412 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 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 : 33343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33343 -212.39643 -212.39643 -0.16602283 0.8776171 -0.65528264 -0.72040294 -212.39643 0 33400 -212.39643 -212.39643 0.0013415564 0.057451056 -0.022297001 -0.031129385 -212.39643 0 33500 -212.39643 -212.39643 0.00035187908 -0.00022459497 0.0012610214 1.9210806e-05 -212.39643 0 33600 -212.39643 -212.39643 1.4963945e-05 8.7989566e-05 -0.00016697092 0.00012387319 -212.39643 0 33700 -212.39643 -212.39643 1.4276203e-07 3.2997531e-06 2.6374651e-06 -5.5089321e-06 -212.39643 0 33800 -212.39643 -212.39643 -2.527546e-09 1.9783323e-09 4.9019543e-09 -1.4462925e-08 -212.39643 0 33900 -212.39643 -212.39643 -8.0118593e-09 -3.6635438e-09 -1.2740589e-08 -7.6314457e-09 -212.39643 0 33938 -212.39643 -212.39643 -1.4916758e-09 -3.634167e-09 -2.0702381e-09 1.2293777e-09 -212.39643 0 Loop time of 18.0401 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396430524 -212.396430638 -212.396430638 Force two-norm initial, final = 0.00417276 1.4318e-11 Force max component initial, final = 0.00274878 1.13825e-11 Final line search alpha, max atom move = 1 1.13825e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.047 | 17.047 | 17.047 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22176 | 0.22176 | 0.22176 | 0.0 | 1.23 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.021694 | 0.021694 | 0.021694 | 0.0 | 0.12 Other | | 0.7492 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33938 -212.39699 -212.39699 -0.25246432 1.4710716 -1.0467701 -1.1816944 -212.39699 0 34000 -212.39699 -212.39699 0.014869106 0.013741967 0.018617376 0.012247975 -212.39699 0 34014 -212.39699 -212.39699 -0.0034543996 -0.0067907098 -0.0092353097 0.0056628206 -212.39699 0 Loop time of 2.33242 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.396990211 -212.396990409 -212.396990409 Force two-norm initial, final = 0.00682992 5.47102e-05 Force max component initial, final = 0.00460753 2.89259e-05 Final line search alpha, max atom move = 1 2.89259e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1543 | 2.1543 | 2.1543 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062873 | 0.062873 | 0.062873 | 0.0 | 2.70 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Other | | 0.1151 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34014 -212.39775 -212.39775 -0.34053574 2.0556334 -1.4404315 -1.6368091 -212.39775 0 34100 -212.39775 -212.39775 -0.00095568137 0.0043170132 0.0048686228 -0.01205268 -212.39775 0 34200 -212.39775 -212.39775 -0.0011387055 0.00042357915 0.0015491103 -0.0053888059 -212.39775 0 34300 -212.39775 -212.39775 6.8236148e-05 0.00020746217 0.00020252499 -0.00020527872 -212.39775 0 34400 -212.39775 -212.39775 -1.4156745e-07 -8.0087875e-08 -2.3502625e-05 2.3158011e-05 -212.39775 0 34500 -212.39775 -212.39775 -3.8020464e-09 -2.6907355e-09 -6.6443953e-09 -2.0710084e-09 -212.39775 0 34562 -212.39775 -212.39775 -8.3214463e-10 -1.1818266e-09 -9.9528076e-10 -3.1932652e-10 -212.39775 0 Loop time of 16.6729 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397751 -212.397751346 -212.397751346 Force two-norm initial, final = 0.00947011 5.82013e-12 Force max component initial, final = 0.00643841 3.70154e-12 Final line search alpha, max atom move = 1 3.70154e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.538 | 15.538 | 15.538 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 1.02 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.01 Other | | 0.9638 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34562 -212.39872 -212.39872 0.34876692 0.79013836 -1.4913701 1.7475325 -212.39872 0 34600 -212.39872 -212.39872 0.058891336 0.049060806 0.045052496 0.082560706 -212.39872 0 34700 -212.39872 -212.39872 0.025118319 0.018847359 0.028743999 0.027763597 -212.39872 0 34800 -212.39872 -212.39872 0.012210746 0.00023769881 0.0042595194 0.03213502 -212.39872 0 34900 -212.39872 -212.39872 -0.00068670391 -0.0045414777 0.0015786754 0.00090269065 -212.39872 0 35000 -212.39872 -212.39872 -0.00019247523 -0.00026813895 -0.0001128896 -0.00019639715 -212.39872 0 35100 -212.39872 -212.39872 -3.4426574e-06 -6.3829824e-06 -7.8795173e-07 -3.1570382e-06 -212.39872 0 35111 -212.39872 -212.39872 -1.8185209e-08 -2.3399194e-07 6.1386058e-08 1.1805025e-07 -212.39872 0 Loop time of 16.7991 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.398719821 -212.39872045 -212.39872045 Force two-norm initial, final = 0.00781785 2.98063e-09 Force max component initial, final = 0.00547341 7.3288e-10 Final line search alpha, max atom move = 0.5 3.6644e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.746 | 15.746 | 15.746 | 0.0 | 93.73 Neigh | 0.023379 | 0.023379 | 0.023379 | 0.0 | 0.14 Comm | 0.24257 | 0.24257 | 0.24257 | 0.0 | 1.44 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.01 Other | | 0.7857 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35111 -212.3999 -212.3999 1.0298563 3.5273219 -1.8295103 1.3917573 -212.3999 0 35200 -212.3999 -212.3999 0.004374324 0.013732456 -0.016252423 0.015642939 -212.3999 0 35300 -212.3999 -212.3999 -0.005822225 -0.0077305726 -0.0048687162 -0.0048673863 -212.3999 0 35400 -212.3999 -212.3999 -0.00011831559 0.00086053118 -0.00026976485 -0.0009457131 -212.3999 0 35500 -212.3999 -212.3999 2.8252005e-06 -2.2369206e-05 2.0987904e-05 9.8569037e-06 -212.3999 0 35600 -212.3999 -212.3999 -2.0965974e-08 3.0013704e-07 1.9419419e-07 -5.5722915e-07 -212.3999 0 35700 -212.3999 -212.3999 1.1160324e-09 4.9809058e-10 2.6957828e-09 1.5422397e-10 -212.3999 0 35792 -212.3999 -212.3999 9.8288493e-10 2.6966039e-09 2.0214472e-09 -1.7693964e-09 -212.3999 0 Loop time of 20.8225 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 = -212.399899264 -212.399899873 -212.399899873 Force two-norm initial, final = 0.0132729 1.29452e-11 Force max component initial, final = 0.0110479 8.44593e-12 Final line search alpha, max atom move = 1 8.44593e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.687 | 19.687 | 19.687 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35064 | 0.35064 | 0.35064 | 0.0 | 1.68 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.10 Other | | 0.7626 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35792 -212.40127 -212.40127 -0.61105121 3.7828801 -2.580682 -3.0353518 -212.40127 0 35800 -212.40127 -212.40127 -1.0061258 -1.0378022 -1.7896279 -0.19094732 -212.40127 0 35900 -212.40127 -212.40127 -0.016391336 -0.016878885 -0.019157418 -0.013137707 -212.40127 0 36000 -212.40127 -212.40127 0.00018608552 0.00020605376 0.00017471315 0.00017748965 -212.40127 0 36089 -212.40127 -212.40127 -4.3795861e-06 5.0895308e-05 -0.00013539275 7.1358681e-05 -212.40127 0 Loop time of 9.09048 on 1 procs for 297 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.401273017 -212.401274003 -212.401274003 Force two-norm initial, final = 0.0173387 5.08509e-07 Force max component initial, final = 0.0118484 4.24066e-07 Final line search alpha, max atom move = 1 4.24066e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5074 | 8.5074 | 8.5074 | 0.0 | 93.59 Neigh | 0.083514 | 0.083514 | 0.083514 | 0.0 | 0.92 Comm | 0.07663 | 0.07663 | 0.07663 | 0.0 | 0.84 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.01 Other | | 0.4222 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36089 -212.40284 -212.40284 -1.4713316 2.1915606 -3.0068779 -3.5986776 -212.40284 0 36100 -212.40284 -212.40284 0.12263648 0.51810659 -0.50632514 0.35612799 -212.40284 0 36200 -212.40284 -212.40284 -0.013517438 -0.013568053 -0.038405874 0.011421613 -212.40284 0 36300 -212.40284 -212.40284 -0.00026261456 -0.0014709962 0.0023498008 -0.0016666483 -212.40284 0 36400 -212.40284 -212.40284 0.00015947852 0.00026994023 -2.8794019e-06 0.00021137473 -212.40284 0 36486 -212.40284 -212.40284 8.1165681e-07 8.6872262e-07 7.3477256e-07 8.3147524e-07 -212.40284 0 Loop time of 12.0772 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402838585 -212.402839836 -212.402839836 Force two-norm initial, final = 0.0164022 9.9224e-09 Force max component initial, final = 0.0112714 2.72087e-09 Final line search alpha, max atom move = 1 2.72087e-09 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.388 | 11.388 | 11.388 | 0.0 | 94.29 Neigh | 0.0058243 | 0.0058243 | 0.0058243 | 0.0 | 0.05 Comm | 0.23085 | 0.23085 | 0.23085 | 0.0 | 1.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.4517 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36486 -212.4046 -212.4046 -0.78203709 4.893678 -3.3392544 -3.9005349 -212.4046 0 36500 -212.4046 -212.4046 -0.031715103 -0.032876205 -0.11677018 0.054501073 -212.4046 0 36600 -212.4046 -212.4046 -0.025286967 -0.073783381 0.0064256276 -0.0085031478 -212.4046 0 36700 -212.4046 -212.4046 0.00031034318 0.00030851355 0.00014457604 0.00047793996 -212.4046 0 36800 -212.4046 -212.4046 5.6034327e-06 2.1927127e-05 1.4587969e-07 -5.2627084e-06 -212.4046 0 36900 -212.4046 -212.4046 -7.5935956e-06 -8.8332377e-06 -7.4363788e-06 -6.5111704e-06 -212.4046 0 36907 -212.4046 -212.4046 -2.6542913e-09 9.4318997e-11 9.4874073e-09 -1.75446e-08 -212.4046 0 Loop time of 12.8204 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.404601564 -212.404603162 -212.404603162 Force two-norm initial, final = 0.0223801 1.83935e-09 Force max component initial, final = 0.0153273 5.37775e-10 Final line search alpha, max atom move = 0.5 2.68888e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.012 | 12.012 | 12.012 | 0.0 | 93.69 Neigh | 0.0058734 | 0.0058734 | 0.0058734 | 0.0 | 0.05 Comm | 0.24899 | 0.24899 | 0.24899 | 0.0 | 1.94 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.01 Other | | 0.5526 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36907 -212.40655 -212.40655 -0.8585671 5.4566957 -3.7153346 -4.3170624 -212.40655 0 37000 -212.40655 -212.40655 -0.0067629393 -0.022722023 -0.029372308 0.031805513 -212.40655 0 37100 -212.40655 -212.40655 0.013431551 -0.019800655 0.047430676 0.012664631 -212.40655 0 37200 -212.40655 -212.40655 -0.028041177 -0.050892008 -0.052095519 0.018863995 -212.40655 0 37234 -212.40655 -212.40655 0.0027487513 0.0042234934 0.0059265011 -0.0019037406 -212.40655 0 Loop time of 9.99712 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.40654721 -212.406549516 -212.406549516 Force two-norm initial, final = 0.0248841 2.61627e-05 Force max component initial, final = 0.0170906 1.85622e-05 Final line search alpha, max atom move = 1 1.85622e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2712 | 9.2712 | 9.2712 | 0.0 | 92.74 Neigh | 0.062936 | 0.062936 | 0.062936 | 0.0 | 0.63 Comm | 0.17652 | 0.17652 | 0.17652 | 0.0 | 1.77 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.4856 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37234 -212.40868 -212.40868 -1.7144218 5.9662294 -5.252592 -5.8569029 -212.40868 0 37300 -212.40868 -212.40868 -0.022980776 -0.28067705 0.29529141 -0.083556689 -212.40868 0 37400 -212.40868 -212.40868 0.073624576 0.076747458 0.073578377 0.070547892 -212.40868 0 37500 -212.40868 -212.40868 0.00063424654 -0.0018344665 0.0084993577 -0.0047621516 -212.40868 0 37600 -212.40868 -212.40868 0.004046577 0.0036435637 0.0035103515 0.0049858158 -212.40868 0 37700 -212.40868 -212.40868 -3.8108874e-05 -0.00013739092 -4.2539879e-05 6.5604177e-05 -212.40868 0 37800 -212.40868 -212.40868 -4.1001373e-06 -1.0434351e-07 -1.2117247e-05 -7.8821905e-08 -212.40868 0 37854 -212.40868 -212.40868 -2.4888033e-09 -1.7046836e-08 -4.642611e-08 5.6006536e-08 -212.40868 0 Loop time of 18.9702 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.408676027 -212.408678851 -212.408678851 Force two-norm initial, final = 0.0310974 3.53678e-10 Force max component initial, final = 0.0186862 1.75413e-10 Final line search alpha, max atom move = 1 1.75413e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.705 | 17.705 | 17.705 | 0.0 | 93.33 Neigh | 0.0058098 | 0.0058098 | 0.0058098 | 0.0 | 0.03 Comm | 0.32212 | 0.32212 | 0.32212 | 0.0 | 1.70 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 0.9355 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37854 -212.41098 -212.41098 -1.0111566 6.5667341 -4.4734183 -5.1267855 -212.41098 0 37900 -212.41098 -212.41098 -0.24177561 -0.2260962 -0.38404759 -0.11518305 -212.41098 0 38000 -212.41098 -212.41098 0.019214259 0.032583173 -0.062374343 0.087433947 -212.41098 0 38100 -212.41098 -212.41098 -0.039782727 -0.059304992 -0.035840915 -0.024202272 -212.41098 0 38200 -212.41098 -212.41098 -0.0034753362 0.0071520986 -0.0013428727 -0.016235234 -212.41098 0 38300 -212.41098 -212.41098 -0.00018037015 -0.0001045688 -0.00015880206 -0.00027773958 -212.41098 0 38400 -212.41098 -212.41098 -7.0772241e-09 7.2063001e-08 -1.5294997e-07 5.9655296e-08 -212.41098 0 38500 -212.41098 -212.41098 -1.4527325e-08 3.2999382e-08 -9.1519472e-08 1.4938115e-08 -212.41098 0 38597 -212.41098 -212.41098 5.6395713e-10 1.2016543e-09 2.1464732e-10 2.7556974e-10 -212.41098 0 Loop time of 22.6461 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 = -212.410978752 -212.410981495 -212.410981495 Force two-norm initial, final = 0.029825 4.75421e-12 Force max component initial, final = 0.0205668 3.76342e-12 Final line search alpha, max atom move = 1 3.76342e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.307 | 21.307 | 21.307 | 0.0 | 94.09 Neigh | 0.08337 | 0.08337 | 0.08337 | 0.0 | 0.37 Comm | 0.26623 | 0.26623 | 0.26623 | 0.0 | 1.18 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.01 Other | | 0.9873 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38597 -212.41345 -212.41345 -1.0803356 7.1067151 -4.842535 -5.505187 -212.41345 0 38600 -212.41345 -212.41345 0.37478722 0.1230984 1.725229 -0.72396568 -212.41345 0 38700 -212.41345 -212.41345 -0.064143186 -0.13190316 0.1069577 -0.1674841 -212.41345 0 38800 -212.41345 -212.41345 -0.0003945233 0.0020415557 -0.019978688 0.016753562 -212.41345 0 38900 -212.41345 -212.41345 -7.9542203e-06 -0.0001428952 1.253919e-06 0.00011777862 -212.41345 0 38939 -212.41345 -212.41345 1.7493944e-06 -3.83957e-06 4.4762441e-05 -3.5674688e-05 -212.41345 0 Loop time of 10.4768 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.41344731 -212.413450477 -212.413450477 Force two-norm initial, final = 0.0322027 3.1104e-07 Force max component initial, final = 0.0222579 1.40195e-07 Final line search alpha, max atom move = 1 1.40195e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.823 | 9.823 | 9.823 | 0.0 | 93.76 Neigh | 0.063142 | 0.063142 | 0.063142 | 0.0 | 0.60 Comm | 0.18195 | 0.18195 | 0.18195 | 0.0 | 1.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.01 Other | | 0.4077 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38939 -212.41608 -212.41608 -1.1465949 7.6374147 -5.2087516 -5.8684478 -212.41608 0 39000 -212.41608 -212.41608 0.33333749 0.53072352 0.22633905 0.24294991 -212.41608 0 39100 -212.41608 -212.41608 0.017779626 0.027988887 0.014943061 0.010406929 -212.41608 0 39200 -212.41608 -212.41608 0.018273583 0.0001071314 0.023041147 0.03167247 -212.41608 0 39300 -212.41608 -212.41608 0.0003571385 0.00034878573 0.00035433921 0.00036829056 -212.41608 0 39400 -212.41608 -212.41608 -6.4854107e-08 -1.465924e-07 2.9850206e-08 -7.7820122e-08 -212.41608 0 39500 -212.41608 -212.41608 -5.5077213e-09 -3.1871175e-09 -6.4207329e-09 -6.9153135e-09 -212.41608 0 39515 -212.41608 -212.41608 -4.264112e-09 -1.9293146e-09 -2.4522641e-09 -8.4107573e-09 -212.41608 0 Loop time of 17.5938 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 = -212.416075654 -212.416079262 -212.416079262 Force two-norm initial, final = 0.0345299 3.06384e-11 Force max component initial, final = 0.0239198 2.63421e-11 Final line search alpha, max atom move = 1 2.63421e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.534 | 16.534 | 16.534 | 0.0 | 93.98 Neigh | 0.045568 | 0.045568 | 0.045568 | 0.0 | 0.26 Comm | 0.20473 | 0.20473 | 0.20473 | 0.0 | 1.16 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.01 Other | | 0.8079 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39515 -212.41886 -212.41886 -1.2097066 8.1580828 -5.5719462 -6.2152565 -212.41886 0 39600 -212.41886 -212.41886 0.059582844 0.066622855 0.091672053 0.020453624 -212.41886 0 39700 -212.41886 -212.41886 -0.10179949 -0.09799296 -0.084625477 -0.12278002 -212.41886 0 39800 -212.41886 -212.41886 0.00026641818 -0.00021774314 3.3918798e-05 0.00098307887 -212.41886 0 39900 -212.41886 -212.41886 -0.0035108451 -0.0017794236 -0.0058666944 -0.0028864174 -212.41886 0 40000 -212.41886 -212.41886 0.00021980115 3.9407058e-05 0.000237066 0.0003829304 -212.41886 0 40100 -212.41886 -212.41886 -2.2551906e-05 -8.4425123e-06 -2.8698795e-05 -3.051441e-05 -212.41886 0 40200 -212.41886 -212.41886 1.3545429e-05 -2.2461472e-06 1.347267e-05 2.9409765e-05 -212.41886 0 40300 -212.41886 -212.41886 5.672004e-09 1.7556125e-09 8.0697121e-09 7.1906875e-09 -212.41886 0 40400 -212.41886 -212.41886 -1.3705918e-09 -2.4297429e-09 1.3114778e-09 -2.9935104e-09 -212.41886 0 40500 -212.41886 -212.41886 4.9145297e-10 8.8928057e-10 1.8715369e-10 3.9792465e-10 -212.41886 0 40548 -212.41886 -212.41886 -7.6150001e-10 -2.6676155e-10 -1.5062427e-09 -5.1149577e-10 -212.41886 0 Loop time of 31.5372 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.418856717 -212.418860776 -212.418860776 Force two-norm initial, final = 0.0368027 5.10173e-12 Force max component initial, final = 0.0255503 4.71748e-12 Final line search alpha, max atom move = 1 4.71748e-12 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.567 | 29.567 | 29.567 | 0.0 | 93.75 Neigh | 0.070053 | 0.070053 | 0.070053 | 0.0 | 0.22 Comm | 0.46851 | 0.46851 | 0.46851 | 0.0 | 1.49 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0024443 | 0.0024443 | 0.0024443 | 0.0 | 0.01 Other | | 1.429 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40548 -212.42179 -212.42179 -2.8370146 5.8131562 -6.7722889 -7.5519111 -212.42179 0 40600 -212.4218 -212.4218 0.076270247 0.039996829 0.04772228 0.14109163 -212.4218 0 40700 -212.4218 -212.4218 0.030988372 -0.032739754 -0.033368655 0.15907352 -212.4218 0 40800 -212.4218 -212.4218 0.0069488415 0.041459828 -0.017183224 -0.0034300797 -212.4218 0 40900 -212.4218 -212.4218 0.0078635873 0.0012098241 0.043264358 -0.02088342 -212.4218 0 41000 -212.4218 -212.4218 -0.00046069139 -0.0011298224 8.0106612e-05 -0.00033235837 -212.4218 0 41026 -212.4218 -212.4218 -3.8416454e-05 -9.0674896e-05 1.2939111e-05 -3.7513577e-05 -212.4218 0 Loop time of 14.5438 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 = -212.421791239 -212.421796343 -212.421796343 Force two-norm initial, final = 0.0369143 3.39016e-07 Force max component initial, final = 0.0236517 2.83971e-07 Final line search alpha, max atom move = 1 2.83971e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 93.80 Neigh | 0.049527 | 0.049527 | 0.049527 | 0.0 | 0.34 Comm | 0.26193 | 0.26193 | 0.26193 | 0.0 | 1.80 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.15 Other | | 0.5685 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41026 -212.42487 -212.42487 -1.3462496 9.1354906 -6.3025073 -6.871732 -212.42487 0 41100 -212.42488 -212.42488 0.0073878395 -0.025259645 0.066244223 -0.01882106 -212.42488 0 41200 -212.42488 -212.42488 0.0062265759 0.031527896 0.044917359 -0.057765527 -212.42488 0 41300 -212.42488 -212.42488 0.059793824 0.12859995 0.014088263 0.036693262 -212.42488 0 41400 -212.42488 -212.42488 0.075223941 0.092097546 0.082568349 0.051005928 -212.42488 0 41450 -212.42488 -212.42488 0.006581311 0.0085738582 0.0025929899 0.0085770849 -212.42488 0 Loop time of 13.0043 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.424874256 -212.424879243 -212.424879243 Force two-norm initial, final = 0.0411519 3.88864e-05 Force max component initial, final = 0.0286108 2.68622e-05 Final line search alpha, max atom move = 1 2.68622e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.098 | 12.098 | 12.098 | 0.0 | 93.03 Neigh | 0.090368 | 0.090368 | 0.090368 | 0.0 | 0.69 Comm | 0.22925 | 0.22925 | 0.22925 | 0.0 | 1.76 Output | 0.020488 | 0.020488 | 0.020488 | 0.0 | 0.16 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.01 Other | | 0.5651 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41450 -212.42809 -212.42809 -1.3921538 9.6298316 -6.6524117 -7.1538812 -212.42809 0 41500 -212.42809 -212.42809 -0.36268482 -0.76113424 0.034017184 -0.3609374 -212.42809 0 41600 -212.42809 -212.42809 0.00024457513 0.019198173 -0.002240919 -0.016223528 -212.42809 0 41700 -212.42809 -212.42809 0.020884878 0.022927926 0.0084533892 0.031273318 -212.42809 0 41800 -212.42809 -212.42809 -0.0035864444 -0.006480193 0.012568079 -0.01684722 -212.42809 0 41885 -212.42809 -212.42809 4.4037117e-07 -6.5708212e-07 2.3185785e-06 -3.4038291e-07 -212.42809 0 Loop time of 13.3871 on 1 procs for 435 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 = -212.428085256 -212.428090703 -212.428090703 Force two-norm initial, final = 0.0432393 3.44627e-08 Force max component initial, final = 0.0301587 9.62895e-09 Final line search alpha, max atom move = 0.5 4.81448e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 92.31 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.79 Comm | 0.19854 | 0.19854 | 0.19854 | 0.0 | 1.48 Output | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.15 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.01 Other | | 0.7032 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41885 -212.43142 -212.43142 -1.4471853 10.093776 -7.003273 -7.4320588 -212.43142 0 41900 -212.43142 -212.43142 -0.01644308 0.031395819 -0.013064299 -0.067660761 -212.43142 0 42000 -212.43142 -212.43142 0.093674952 0.21633906 -0.1050244 0.1697102 -212.43142 0 42100 -212.43142 -212.43142 0.028193341 -0.020500859 -0.0046237358 0.10970462 -212.43142 0 42200 -212.43142 -212.43142 0.008834234 0.0063082618 0.0028658664 0.017328574 -212.43142 0 42300 -212.43142 -212.43142 0.00043755304 0.00051993228 0.00039571807 0.00039700877 -212.43142 0 42400 -212.43142 -212.43142 6.178496e-07 2.7832782e-07 4.066153e-06 -2.490932e-06 -212.43142 0 42500 -212.43142 -212.43142 4.0266592e-08 6.7520947e-08 4.4783109e-08 8.4957181e-09 -212.43142 0 42521 -212.43142 -212.43142 -6.0843523e-08 -3.2918501e-08 -7.1324353e-08 -7.8287714e-08 -212.43142 0 Loop time of 19.3726 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 = -212.431415598 -212.431421491 -212.431421491 Force two-norm initial, final = 0.0452548 3.47839e-10 Force max component initial, final = 0.0316114 2.45182e-10 Final line search alpha, max atom move = 1 2.45182e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.382 | 18.382 | 18.382 | 0.0 | 94.89 Neigh | 0.032102 | 0.032102 | 0.032102 | 0.0 | 0.17 Comm | 0.23383 | 0.23383 | 0.23383 | 0.0 | 1.21 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.11 Other | | 0.7024 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 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 : 42521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42521 -212.43486 -212.43486 -1.4913306 10.552319 -7.3470166 -7.6792947 -212.43486 0 42600 -212.43486 -212.43486 -0.11445234 -0.15938841 -0.1134286 -0.070540001 -212.43486 0 42700 -212.43486 -212.43486 0.002882634 0.0061571301 0.0051866086 -0.0026958368 -212.43486 0 42800 -212.43486 -212.43486 0.0073454668 -1.3961979e-05 0.015267415 0.0067829475 -212.43486 0 42900 -212.43486 -212.43486 -5.0468423e-08 -4.1337184e-06 -4.3479593e-06 8.3302724e-06 -212.43486 0 43000 -212.43486 -212.43486 -4.4721823e-09 -4.1961882e-09 -7.7744101e-09 -1.4459488e-09 -212.43486 0 43008 -212.43486 -212.43486 -4.4419254e-10 -2.859381e-09 -1.044984e-10 1.6313018e-09 -212.43486 0 Loop time of 14.7981 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.434855503 -212.434861833 -212.434861833 Force two-norm initial, final = 0.0471976 1.22443e-11 Force max component initial, final = 0.0330472 8.95439e-12 Final line search alpha, max atom move = 1 8.95439e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.625 | 13.625 | 13.625 | 0.0 | 92.08 Neigh | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.85 Comm | 0.27146 | 0.27146 | 0.27146 | 0.0 | 1.83 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.7742 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43008 -212.4384 -212.4384 0.024835317 11.327158 -7.3157943 -3.9368577 -212.4384 0 43100 -212.4384 -212.4384 0.15774909 -0.072894527 -0.064319174 0.61046097 -212.4384 0 43200 -212.4384 -212.4384 0.0066014954 -0.097258863 0.056011317 0.061052032 -212.4384 0 43300 -212.4384 -212.4384 0.035093258 0.11348247 0.066325166 -0.074527857 -212.4384 0 43400 -212.4384 -212.4384 -0.0072378646 -0.057244846 0.065628222 -0.03009697 -212.4384 0 43500 -212.4384 -212.4384 0.0071344806 -0.036950385 -0.020221411 0.078575238 -212.4384 0 43600 -212.4384 -212.4384 -0.0015690075 -0.0014088418 -0.0018554782 -0.0014427026 -212.4384 0 43700 -212.4384 -212.4384 -5.7569045e-07 -8.6706583e-06 7.4842911e-06 -5.4070407e-07 -212.4384 0 43800 -212.4384 -212.4384 2.9297362e-09 -4.9228399e-09 6.856835e-09 6.8552136e-09 -212.4384 0 43900 -212.4384 -212.4384 1.688186e-10 6.4298182e-10 2.0365393e-10 -3.4017996e-10 -212.4384 0 43985 -212.4384 -212.4384 -6.3339962e-09 -1.1470788e-08 -4.2201094e-09 -3.3110909e-09 -212.4384 0 Loop time of 29.8635 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 = -212.438397187 -212.438403038 -212.438403038 Force two-norm initial, final = 0.0443296 4.02892e-11 Force max component initial, final = 0.0354734 3.59217e-11 Final line search alpha, max atom move = 1 3.59217e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.016 | 28.016 | 28.016 | 0.0 | 93.81 Neigh | 0.087516 | 0.087516 | 0.087516 | 0.0 | 0.29 Comm | 0.57014 | 0.57014 | 0.57014 | 0.0 | 1.91 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.01 Other | | 1.187 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 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 : 43985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43985 -212.44203 -212.44203 -0.019765294 11.755746 -7.648766 -4.1662757 -212.44203 0 44000 -212.44204 -212.44204 1.8510715 2.7416905 1.3941021 1.4174218 -212.44204 0 44100 -212.44204 -212.44204 0.095006952 0.2146003 0.19583703 -0.12541647 -212.44204 0 44200 -212.44204 -212.44204 0.0022439201 0.014770776 0.05431324 -0.062352256 -212.44204 0 44300 -212.44204 -212.44204 -0.089138736 -0.068851119 -0.11099904 -0.087566045 -212.44204 0 44400 -212.44204 -212.44204 -0.0035381138 0.0013107554 -0.006105125 -0.0058199719 -212.44204 0 44500 -212.44204 -212.44204 -3.7991931e-05 -0.00012674052 -0.00017631927 0.000189084 -212.44204 0 44600 -212.44204 -212.44204 1.9417814e-06 2.3061858e-07 3.8398353e-07 5.2107422e-06 -212.44204 0 44700 -212.44204 -212.44204 1.385058e-07 1.5862543e-07 1.7244144e-07 8.445052e-08 -212.44204 0 44800 -212.44204 -212.44204 -1.1694387e-09 -7.2131409e-10 4.8343054e-10 -3.2704324e-09 -212.44204 0 44868 -212.44204 -212.44204 -3.645932e-09 -2.2891823e-09 -1.2718741e-09 -7.3767395e-09 -212.44204 0 Loop time of 26.961 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.442034132 -212.442040239 -212.442040239 Force two-norm initial, final = 0.0461207 2.8876e-11 Force max component initial, final = 0.0368156 2.31021e-11 Final line search alpha, max atom move = 1 2.31021e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.134 | 25.134 | 25.134 | 0.0 | 93.22 Neigh | 0.063023 | 0.063023 | 0.063023 | 0.0 | 0.23 Comm | 0.43638 | 0.43638 | 0.43638 | 0.0 | 1.62 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.018246 | 0.018246 | 0.018246 | 0.0 | 0.07 Other | | 1.309 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44868 -212.44576 -212.44576 -3.1788982 8.9689991 -9.1865479 -9.3191459 -212.44576 0 44900 -212.44577 -212.44577 -0.022485568 0.011289328 -0.0084104688 -0.070335563 -212.44577 0 45000 -212.44577 -212.44577 0.079595717 -0.021782426 0.04788964 0.21267994 -212.44577 0 45100 -212.44577 -212.44577 -0.095349552 -0.025888983 -0.070986019 -0.18917366 -212.44577 0 45200 -212.44577 -212.44577 0.063039601 0.052815214 0.064614073 0.071689515 -212.44577 0 45300 -212.44577 -212.44577 0.00035186078 0.00036846498 0.00031600583 0.00037111155 -212.44577 0 45400 -212.44577 -212.44577 2.4846891e-06 -8.5811967e-07 -8.555834e-06 1.6868021e-05 -212.44577 0 45500 -212.44577 -212.44577 1.7410519e-07 -1.3148677e-06 1.4374345e-07 1.6934398e-06 -212.44577 0 45571 -212.44577 -212.44577 -4.4801639e-09 -5.6398548e-08 7.9889148e-08 -3.6931091e-08 -212.44577 0 Loop time of 21.4769 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.445757985 -212.445766092 -212.445766092 Force two-norm initial, final = 0.0500263 3.78602e-10 Force max component initial, final = 0.0291849 2.50193e-10 Final line search alpha, max atom move = 1 2.50193e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.184 | 20.184 | 20.184 | 0.0 | 93.98 Neigh | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.52 Comm | 0.35685 | 0.35685 | 0.35685 | 0.0 | 1.66 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 0.8233 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45571 -212.44956 -212.44956 -1.6537017 12.194285 -8.6815191 -8.4738712 -212.44956 0 45600 -212.44956 -212.44956 0.27897081 0.3655829 0.27069698 0.20063254 -212.44956 0 45700 -212.44956 -212.44956 0.033333659 0.061993196 0.036268846 0.0017389335 -212.44956 0 45800 -212.44956 -212.44956 0.0079428049 0.002476406 0.010716884 0.010635125 -212.44956 0 45900 -212.44956 -212.44956 0.00057236736 -0.00051043134 0.00045306366 0.0017744698 -212.44956 0 45928 -212.44956 -212.44956 7.7532536e-06 0.00030586626 -0.00030505439 2.244789e-05 -212.44956 0 Loop time of 10.8551 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.449556852 -212.449564718 -212.449564718 Force two-norm initial, final = 0.0541772 1.37163e-06 Force max component initial, final = 0.0381883 9.57809e-07 Final line search alpha, max atom move = 1 9.57809e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9228 | 9.9228 | 9.9228 | 0.0 | 91.41 Neigh | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.97 Comm | 0.22424 | 0.22424 | 0.22424 | 0.0 | 2.07 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.6015 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45928 -212.45341 -212.45341 -1.67324 12.570543 -8.9981118 -8.5921513 -212.45341 0 46000 -212.45342 -212.45342 0.0082731257 -0.016423287 -0.079645832 0.1208885 -212.45342 0 46100 -212.45342 -212.45342 0.019639659 0.017274899 0.025034889 0.016609188 -212.45342 0 46200 -212.45342 -212.45342 0.015703719 0.010415232 0.018110003 0.018585923 -212.45342 0 46300 -212.45342 -212.45342 2.3397452e-05 0.0010034351 -0.0010088174 7.5574614e-05 -212.45342 0 46400 -212.45342 -212.45342 1.021605e-09 4.0510615e-09 -4.5402301e-09 3.5539834e-09 -212.45342 0 46492 -212.45342 -212.45342 -3.1072249e-10 -1.1561934e-09 3.0223579e-10 -7.8209845e-11 -212.45342 0 Loop time of 17.2893 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.45340807 -212.453416235 -212.453416235 Force two-norm initial, final = 0.0556972 1.09224e-11 Force max component initial, final = 0.0393662 3.62054e-12 Final line search alpha, max atom move = 1 3.62054e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 93.59 Neigh | 0.049785 | 0.049785 | 0.049785 | 0.0 | 0.29 Comm | 0.21611 | 0.21611 | 0.21611 | 0.0 | 1.25 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.01 Other | | 0.8412 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 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 = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46492 -212.4573 -212.4573 -1.6871801 12.927348 -9.3075713 -8.681317 -212.4573 0 46500 -212.45731 -212.45731 -0.25227905 -0.92835218 0.15066366 0.020851364 -212.45731 0 46600 -212.45731 -212.45731 0.002841836 0.0087121981 -0.00045430324 0.00026761316 -212.45731 0 46700 -212.45731 -212.45731 0.00029675216 0.00031768389 0.00028988688 0.00028268573 -212.45731 0 46800 -212.45731 -212.45731 2.7876583e-05 3.0409719e-05 3.1213718e-05 2.2006311e-05 -212.45731 0 46900 -212.45731 -212.45731 7.0740212e-07 -1.6696011e-06 2.2930531e-06 1.4987544e-06 -212.45731 0 46902 -212.45731 -212.45731 -1.6528267e-09 7.8798125e-09 -4.4548206e-09 -8.3834721e-09 -212.45731 0 Loop time of 12.5447 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.457299281 -212.457307702 -212.457307702 Force two-norm initial, final = 0.0571206 1.04763e-09 Force max component initial, final = 0.0404831 2.91024e-10 Final line search alpha, max atom move = 0.5 1.45512e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 94.08 Neigh | 0.0086772 | 0.0086772 | 0.0086772 | 0.0 | 0.07 Comm | 0.2526 | 0.2526 | 0.2526 | 0.0 | 2.01 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.17 Other | | 0.4597 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46902 -212.46122 -212.46122 -1.6952946 13.264798 -9.6104441 -8.7402382 -212.46122 0 47000 -212.46123 -212.46123 0.0072160264 0.05632787 0.029820818 -0.064500609 -212.46123 0 47100 -212.46123 -212.46123 -0.00070122254 0.0088883505 0.0025812634 -0.013573282 -212.46123 0 47200 -212.46123 -212.46123 -0.00019366568 -0.00010525171 -0.00028897864 -0.00018676667 -212.46123 0 47300 -212.46123 -212.46123 1.4367709e-07 -3.8890308e-07 1.1269132e-06 -3.0697882e-07 -212.46123 0 47400 -212.46123 -212.46123 -2.7952785e-11 -8.4758677e-09 3.2473853e-09 5.1446241e-09 -212.46123 0 47469 -212.46123 -212.46123 -2.1556685e-11 -5.4357302e-11 -2.2235191e-10 2.1203916e-10 -212.46123 0 Loop time of 17.2508 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 = -212.461217042 -212.461225675 -212.461225675 Force two-norm initial, final = 0.0584479 2.17562e-12 Force max component initial, final = 0.0415395 6.96328e-13 Final line search alpha, max atom move = 1 6.96328e-13 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 92.59 Neigh | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.73 Comm | 0.22001 | 0.22001 | 0.22001 | 0.0 | 1.28 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.037947 | 0.037947 | 0.037947 | 0.0 | 0.22 Other | | 0.8942 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 47469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47469 -212.46515 -212.46515 -1.6973942 13.581776 -9.9060499 -8.7679084 -212.46515 0 47500 -212.46516 -212.46516 -0.031249436 -0.015568755 -0.06395302 -0.014226533 -212.46516 0 47600 -212.46516 -212.46516 -0.0052386034 -0.0047851147 -0.00749741 -0.0034332857 -212.46516 0 47605 -212.46516 -212.46516 0.0022489801 0.0064688745 -0.00281597 0.0030940357 -212.46516 0 Loop time of 4.25381 on 1 procs for 136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.465147424 -212.465156217 -212.465156217 Force two-norm initial, final = 0.0596754 4.02381e-05 Force max component initial, final = 0.0425317 2.02561e-05 Final line search alpha, max atom move = 1 2.02561e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9218 | 3.9218 | 3.9218 | 0.0 | 92.19 Neigh | 0.068966 | 0.068966 | 0.068966 | 0.0 | 1.62 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 2.57 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Other | | 0.1533 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 47605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47605 -212.46908 -212.46908 -1.6910453 13.884001 -10.196869 -8.7602682 -212.46908 0 47700 -212.46908 -212.46908 0.5915551 0.45517744 0.88659163 0.43289624 -212.46908 0 47800 -212.46908 -212.46908 0.00052856374 0.0020057906 0.00042191643 -0.00084201577 -212.46908 0 47900 -212.46908 -212.46908 5.9968885e-05 0.0013159938 -0.00041172434 -0.00072436283 -212.46908 0 47989 -212.46908 -212.46908 -2.0557516e-06 -2.0428636e-06 -1.7698937e-06 -2.3544975e-06 -212.46908 0 Loop time of 11.848 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.46907603 -212.469084926 -212.469084926 Force two-norm initial, final = 0.0608147 1.82387e-08 Force max component initial, final = 0.0434776 7.3732e-09 Final line search alpha, max atom move = 1 7.3732e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 93.04 Neigh | 0.092893 | 0.092893 | 0.092893 | 0.0 | 0.78 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 1.40 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.01 Other | | 0.565 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47989 -212.47299 -212.47299 -1.6827997 14.15109 -10.473924 -8.7255656 -212.47299 0 48000 -212.473 -212.473 -0.027989234 -0.25363207 0.058587709 0.11107665 -212.473 0 48100 -212.473 -212.473 0.15289674 0.10870001 0.09771907 0.25227113 -212.473 0 48200 -212.473 -212.473 0.082886359 0.13437211 0.063235647 0.051051321 -212.473 0 48300 -212.473 -212.473 0.012870925 0.0251993 0.045514482 -0.032101006 -212.473 0 48400 -212.473 -212.473 0.0002478954 0.00015747505 0.00026515059 0.00032106056 -212.473 0 48500 -212.473 -212.473 0.0015008802 0.0011829385 0.0020628279 0.0012568743 -212.473 0 48600 -212.473 -212.473 3.2646864e-06 6.3099533e-06 -2.2295022e-06 5.713608e-06 -212.473 0 48668 -212.473 -212.473 1.0570085e-08 2.0377479e-08 -9.9753769e-10 1.2330312e-08 -212.473 0 Loop time of 20.8282 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.472987958 -212.472996923 -212.472996923 Force two-norm initial, final = 0.061821 5.4751e-10 Force max component initial, final = 0.0443136 1.2824e-10 Final line search alpha, max atom move = 1 1.2824e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.539 | 19.539 | 19.539 | 0.0 | 93.81 Neigh | 0.055651 | 0.055651 | 0.055651 | 0.0 | 0.27 Comm | 0.28224 | 0.28224 | 0.28224 | 0.0 | 1.36 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.01 Other | | 0.9491 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48668 -212.47687 -212.47687 -1.6657484 14.401846 -10.745402 -8.6536893 -212.47687 0 48700 -212.47688 -212.47688 0.3491754 0.085374606 0.75777706 0.20437455 -212.47688 0 48800 -212.47688 -212.47688 0.12855218 0.25502961 0.042682923 0.087944009 -212.47688 0 48900 -212.47688 -212.47688 0.011237683 -0.00039305836 0.02443467 0.0096714377 -212.47688 0 49000 -212.47688 -212.47688 0.0094785329 0.019093478 -0.005699253 0.015041374 -212.47688 0 49100 -212.47688 -212.47688 -9.7796159e-05 -0.00015087198 -0.00017268194 3.0165443e-05 -212.47688 0 49200 -212.47688 -212.47688 -7.3841736e-06 4.0053569e-06 -1.7870367e-05 -8.2875105e-06 -212.47688 0 49300 -212.47688 -212.47688 -1.1550617e-06 -1.3239701e-06 -1.1769711e-06 -9.6424382e-07 -212.47688 0 49400 -212.47688 -212.47688 -3.6615418e-10 -7.3847702e-10 -5.8734089e-09 5.5134234e-09 -212.47688 0 49500 -212.47688 -212.47688 -9.7413685e-09 5.9627282e-10 -6.9904524e-09 -2.2829926e-08 -212.47688 0 49543 -212.47688 -212.47688 9.7292034e-09 -6.9951437e-09 4.108683e-09 3.2074071e-08 -212.47688 0 Loop time of 26.883 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.47686794 -212.476876908 -212.476876908 Force two-norm initial, final = 0.062735 1.04444e-10 Force max component initial, final = 0.0450983 1.00439e-10 Final line search alpha, max atom move = 1 1.00439e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.336 | 25.336 | 25.336 | 0.0 | 94.25 Neigh | 0.031092 | 0.031092 | 0.031092 | 0.0 | 0.12 Comm | 0.37139 | 0.37139 | 0.37139 | 0.0 | 1.38 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.01 Other | | 1.142 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49543 -212.4807 -212.4807 -1.6419801 14.628965 -11.008047 -8.5468581 -212.4807 0 49600 -212.48071 -212.48071 -0.25302601 0.09707619 -0.31634769 -0.53980653 -212.48071 0 49700 -212.48071 -212.48071 -0.00020656736 -0.082963479 0.013411706 0.068932071 -212.48071 0 49800 -212.48071 -212.48071 -0.0013144134 -0.00098205458 0.0057497098 -0.0087108954 -212.48071 0 49900 -212.48071 -212.48071 0.0002160956 6.8137225e-05 -0.00012873343 0.00070888302 -212.48071 0 49937 -212.48071 -212.48071 -4.2012847e-05 -4.5238276e-05 -4.2583705e-05 -3.8216561e-05 -212.48071 0 Loop time of 12.0224 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.480700247 -212.48070916 -212.48070916 Force two-norm initial, final = 0.0635411 2.40031e-07 Force max component initial, final = 0.0458091 1.41649e-07 Final line search alpha, max atom move = 1 1.41649e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.242 | 11.242 | 11.242 | 0.0 | 93.51 Neigh | 0.068857 | 0.068857 | 0.068857 | 0.0 | 0.57 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.21 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.01 Other | | 0.5652 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49937 -212.48448 -212.48448 -3.9638399 12.399957 -12.521477 -11.769999 -212.48448 0 50000 -212.48449 -212.48449 -0.20258626 0.11987866 -0.42275759 -0.30487984 -212.48449 0 50100 -212.48449 -212.48449 -0.2330584 -0.1754637 -0.40320963 -0.12050189 -212.48449 0 50200 -212.48449 -212.48449 -0.074490756 -0.04470541 -0.0010283697 -0.17773849 -212.48449 0 50300 -212.48449 -212.48449 -0.18146504 -0.25944788 -0.21769151 -0.067255734 -212.48449 0 50400 -212.48449 -212.48449 -0.00039576462 0.00080180852 -0.0018047962 -0.00018430613 -212.48449 0 50500 -212.48449 -212.48449 -0.0021360721 -0.0018374514 -0.0023243899 -0.0022463749 -212.48449 0 50600 -212.48449 -212.48449 -0.00022882873 -0.00026857153 -0.00017949574 -0.00023841893 -212.48449 0 50700 -212.48449 -212.48449 -7.2307776e-06 -7.0898525e-06 -7.1056806e-06 -7.4967996e-06 -212.48449 0 50702 -212.48449 -212.48449 5.5652198e-07 5.3733829e-07 5.4143645e-07 5.907912e-07 -212.48449 0 Loop time of 23.3451 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 = linesearch alpha is zero Energy initial, next-to-last, final = -212.484481932 -212.484493031 -212.484493031 Force two-norm initial, final = 0.0666341 1.14134e-08 Force max component initial, final = 0.0392093 2.82844e-09 Final line search alpha, max atom move = 0.5 1.41422e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.932 | 21.932 | 21.932 | 0.0 | 93.95 Neigh | 0.011466 | 0.011466 | 0.011466 | 0.0 | 0.05 Comm | 0.41497 | 0.41497 | 0.41497 | 0.0 | 1.78 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.018048 | 0.018048 | 0.018048 | 0.0 | 0.08 Other | | 0.9681 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 50702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50702 -212.4882 -212.4882 -1.597428 15.00185 -11.526287 -8.2678474 -212.4882 0 50800 -212.4882 -212.4882 -0.078011574 0.037430465 0.16462215 -0.43608734 -212.4882 0 50900 -212.4882 -212.4882 -0.0032550877 0.00084918514 -0.0034257666 -0.0071886817 -212.4882 0 51000 -212.4882 -212.4882 1.3965134e-05 -5.1561028e-05 -8.4288054e-05 0.00017774448 -212.4882 0 51100 -212.4882 -212.4882 2.0132627e-07 2.024268e-06 -4.1846898e-07 -1.0018202e-06 -212.4882 0 51200 -212.4882 -212.4882 9.7447282e-10 8.3787127e-09 7.6758066e-09 -1.3131101e-08 -212.4882 0 51300 -212.4882 -212.4882 -1.2534119e-08 -1.6056942e-08 -1.6520492e-08 -5.024923e-09 -212.4882 0 51313 -212.4882 -212.4882 -8.1405853e-10 -5.3010234e-10 -1.171779e-09 -7.4029427e-10 -212.4882 0 Loop time of 18.6975 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.488195353 -212.488204015 -212.488204015 Force two-norm initial, final = 0.0648976 5.77837e-12 Force max component initial, final = 0.0469752 3.66933e-12 Final line search alpha, max atom move = 1 3.66933e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.582 | 17.582 | 17.582 | 0.0 | 94.03 Neigh | 0.091966 | 0.091966 | 0.091966 | 0.0 | 0.49 Comm | 0.29732 | 0.29732 | 0.29732 | 0.0 | 1.59 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.01 Other | | 0.7244 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 51313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51313 -212.49181 -212.49181 -1.5528461 15.153775 -11.760352 -8.0519617 -212.49181 0 51400 -212.49182 -212.49182 -0.16211349 -0.12308939 -0.26424019 -0.099010888 -212.49182 0 51500 -212.49182 -212.49182 -0.00074911931 -0.00052216475 0.0029574353 -0.0046826285 -212.49182 0 51600 -212.49182 -212.49182 -9.4001601e-05 -1.1062346e-06 -0.00013531935 -0.00014557921 -212.49182 0 51700 -212.49182 -212.49182 -7.1557278e-07 -5.7045958e-05 5.758598e-05 -2.6867404e-06 -212.49182 0 51800 -212.49182 -212.49182 2.1016192e-09 -9.446047e-09 -2.4498176e-08 4.0249081e-08 -212.49182 0 51826 -212.49182 -212.49182 4.5738217e-09 7.2798143e-09 2.6052525e-09 3.8363982e-09 -212.49182 0 Loop time of 15.6962 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.491809641 -212.491818081 -212.491818081 Force two-norm initial, final = 0.0653747 2.96911e-11 Force max component initial, final = 0.0474504 2.27933e-11 Final line search alpha, max atom move = 1 2.27933e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 94.05 Neigh | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.72 Comm | 0.22071 | 0.22071 | 0.22071 | 0.0 | 1.41 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.01 Other | | 0.5999 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 51826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51826 -212.49531 -212.49531 -1.5010281 15.279197 -11.983959 -7.7983223 -212.49531 0 51900 -212.49532 -212.49532 0.020153321 -0.16975292 0.26905091 -0.038838023 -212.49532 0 52000 -212.49532 -212.49532 -0.078169864 -0.012237352 -0.11701223 -0.10526002 -212.49532 0 52100 -212.49532 -212.49532 0.0020659755 0.0041409863 -0.010169396 0.012226336 -212.49532 0 52200 -212.49532 -212.49532 0.015867898 0.0096955923 0.011563308 0.026344794 -212.49532 0 52300 -212.49532 -212.49532 2.2246799e-05 1.3092236e-05 2.7377736e-05 2.6270424e-05 -212.49532 0 52400 -212.49532 -212.49532 9.9706652e-09 -1.1433227e-08 3.7184401e-08 4.1608223e-09 -212.49532 0 52500 -212.49532 -212.49532 8.6215588e-10 -3.8048745e-09 1.5974374e-09 4.7939047e-09 -212.49532 0 52557 -212.49532 -212.49532 -2.9084205e-10 7.6814566e-10 -3.784217e-10 -1.2622501e-09 -212.49532 0 Loop time of 22.2118 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 = -212.495309986 -212.495318151 -212.495318151 Force two-norm initial, final = 0.0657421 5.51063e-12 Force max component initial, final = 0.0478427 3.95245e-12 Final line search alpha, max atom move = 1 3.95245e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.715 | 20.715 | 20.715 | 0.0 | 93.26 Neigh | 0.049822 | 0.049822 | 0.049822 | 0.0 | 0.22 Comm | 0.36319 | 0.36319 | 0.36319 | 0.0 | 1.64 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.021989 | 0.021989 | 0.021989 | 0.0 | 0.10 Other | | 1.061 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52557 -212.49868 -212.49868 -1.4418856 15.377479 -12.196709 -7.5064267 -212.49868 0 52600 -212.49869 -212.49869 0.7890416 0.056469038 0.89361397 1.4170418 -212.49869 0 52700 -212.49869 -212.49869 0.0037058222 0.0034956342 0.0045098563 0.0031119762 -212.49869 0 52800 -212.49869 -212.49869 -2.5698506e-05 -7.7875804e-05 -0.00020111904 0.00020189932 -212.49869 0 52900 -212.49869 -212.49869 7.7817988e-08 2.972956e-06 -2.2296837e-06 -5.0981832e-07 -212.49869 0 53000 -212.49869 -212.49869 1.1013267e-09 -9.5871405e-09 9.5530774e-09 3.3380431e-09 -212.49869 0 53100 -212.49869 -212.49869 -1.7947501e-08 -2.2634362e-08 -2.2792082e-08 -8.4160586e-09 -212.49869 0 53200 -212.49869 -212.49869 3.5178531e-10 -1.9879866e-10 1.20999e-10 1.1331556e-09 -212.49869 0 53220 -212.49869 -212.49869 -3.5598939e-10 -4.7922592e-10 -1.6429767e-10 -4.2444459e-10 -212.49869 0 Loop time of 20.2293 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.498679063 -212.498686905 -212.498686905 Force two-norm initial, final = 0.0660007 2.38466e-12 Force max component initial, final = 0.04815 1.50044e-12 Final line search alpha, max atom move = 1 1.50044e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.132 | 19.132 | 19.132 | 0.0 | 94.58 Neigh | 0.049571 | 0.049571 | 0.049571 | 0.0 | 0.25 Comm | 0.26424 | 0.26424 | 0.26424 | 0.0 | 1.31 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.01 Other | | 0.7818 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 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 = 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 : 53220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53220 -212.50191 -212.50191 -0.60306297 16.909599 -11.66541 -7.0533772 -212.50191 0 53300 -212.50191 -212.50191 -0.23323515 -0.25300171 -0.31836624 -0.1283375 -212.50191 0 53400 -212.50191 -212.50191 0.0038980191 0.011793664 -0.0046016915 0.004502085 -212.50191 0 53500 -212.50191 -212.50191 4.2393754e-06 -5.2980093e-05 7.1755606e-05 -6.0573871e-06 -212.50191 0 53600 -212.50191 -212.50191 -8.2657672e-09 -3.4873479e-08 -4.538583e-08 5.5462007e-08 -212.50191 0 53700 -212.50191 -212.50191 1.7710772e-09 -2.5346559e-09 5.9342537e-09 1.9136338e-09 -212.50191 0 53726 -212.50191 -212.50191 -1.6180369e-09 -7.7275393e-10 -6.2272165e-11 -4.0190847e-09 -212.50191 0 Loop time of 15.5065 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.501905853 -212.501913379 -212.501913379 Force two-norm initial, final = 0.0681842 1.49843e-11 Force max component initial, final = 0.0529469 1.25847e-11 Final line search alpha, max atom move = 1 1.25847e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.28 | 14.28 | 14.28 | 0.0 | 92.09 Neigh | 0.06318 | 0.06318 | 0.06318 | 0.0 | 0.41 Comm | 0.31716 | 0.31716 | 0.31716 | 0.0 | 2.05 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.01 Other | | 0.8447 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53726 -212.50497 -212.50497 -1.3115712 15.472584 -12.599001 -6.808297 -212.50497 0 53800 -212.50498 -212.50498 -0.12192279 -0.32004318 0.015029019 -0.060754193 -212.50498 0 53900 -212.50498 -212.50498 -0.12394214 -0.098891695 -0.18314106 -0.089793675 -212.50498 0 54000 -212.50498 -212.50498 -0.068639335 0.039040337 -0.12997329 -0.11498506 -212.50498 0 54100 -212.50498 -212.50498 0.031178695 -0.041583276 0.034627442 0.10049192 -212.50498 0 54200 -212.50498 -212.50498 0.0029324046 0.0015198487 0.0017975225 0.0054798426 -212.50498 0 54295 -212.50498 -212.50498 -1.4869581e-06 3.9464875e-07 -3.2022834e-07 -4.5352947e-06 -212.50498 0 Loop time of 17.4566 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.504969044 -212.504976117 -212.504976117 Force two-norm initial, final = 0.0661816 1.59709e-08 Force max component initial, final = 0.0484472 1.42009e-08 Final line search alpha, max atom move = 1 1.42009e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.26 | 16.26 | 16.26 | 0.0 | 93.15 Neigh | 0.065992 | 0.065992 | 0.065992 | 0.0 | 0.38 Comm | 0.2451 | 0.2451 | 0.2451 | 0.0 | 1.40 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.01 Other | | 0.8837 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54295 -212.50785 -212.50785 -1.2299955 15.486238 -12.776669 -6.3995564 -212.50785 0 54300 -212.50785 -212.50785 -4.7568884 -6.9668824 -5.2521576 -2.0516251 -212.50785 0 54400 -212.50785 -212.50785 -0.0050673409 -0.01849442 -0.017045037 0.020337434 -212.50785 0 54500 -212.50785 -212.50785 -0.00049683861 -0.0021529554 -0.0022281113 0.0028905508 -212.50785 0 54597 -212.50785 -212.50785 0.00016666625 4.4949854e-05 0.00019585224 0.00025919666 -212.50785 0 Loop time of 9.34295 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.50784784 -212.507854477 -212.507854477 Force two-norm initial, final = 0.0661277 1.20526e-06 Force max component initial, final = 0.0484896 8.11591e-07 Final line search alpha, max atom move = 1 8.11591e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6206 | 8.6206 | 8.6206 | 0.0 | 92.27 Neigh | 0.049602 | 0.049602 | 0.049602 | 0.0 | 0.53 Comm | 0.16288 | 0.16288 | 0.16288 | 0.0 | 1.74 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.01 Other | | 0.5091 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54597 -212.51053 -212.51053 -0.36466179 16.93885 -12.204876 -5.8279594 -212.51053 0 54600 -212.51053 -212.51053 1.3658345 1.1961104 2.5075918 0.39380131 -212.51053 0 54700 -212.51053 -212.51053 -0.056573123 -0.053347284 -0.096043667 -0.020328418 -212.51053 0 54800 -212.51053 -212.51053 0.040026145 -0.027276772 0.022302307 0.1250529 -212.51053 0 54900 -212.51053 -212.51053 0.0031818522 0.0046467321 0.018037907 -0.013139083 -212.51053 0 55000 -212.51053 -212.51053 2.5634181e-05 -0.00037172124 0.00043770617 1.0917608e-05 -212.51053 0 55051 -212.51053 -212.51053 -3.6227319e-09 -2.8090117e-08 -1.6532577e-08 3.3754497e-08 -212.51053 0 Loop time of 13.8523 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.510527506 -212.510533729 -212.510533729 Force two-norm initial, final = 0.0679905 6.1973e-10 Force max component initial, final = 0.0530375 1.51843e-10 Final line search alpha, max atom move = 1 1.51843e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.082 | 13.082 | 13.082 | 0.0 | 94.44 Neigh | 0.0028822 | 0.0028822 | 0.0028822 | 0.0 | 0.02 Comm | 0.16964 | 0.16964 | 0.16964 | 0.0 | 1.22 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.01 Other | | 0.5969 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 55051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55051 -212.51299 -212.51299 -1.0546739 15.407712 -13.105526 -5.4662077 -212.51299 0 55100 -212.513 -212.513 0.016397724 -0.026398933 0.053703055 0.021889051 -212.513 0 55200 -212.513 -212.513 0.01663411 0.097898298 -0.032795549 -0.015200419 -212.513 0 55300 -212.513 -212.513 0.014235663 0.014985921 0.013146611 0.014574456 -212.513 0 55400 -212.513 -212.513 0.028539668 0.042230046 0.013370691 0.030018267 -212.513 0 55500 -212.513 -212.513 1.1307098e-06 -3.3999987e-05 -3.869504e-05 7.6087156e-05 -212.513 0 55600 -212.513 -212.513 -5.8994773e-08 -7.4133813e-08 8.2186819e-08 -1.8503733e-07 -212.513 0 55655 -212.513 -212.513 3.8410456e-09 1.5202617e-09 9.2005076e-10 9.0828244e-09 -212.513 0 Loop time of 18.423 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.512993616 -212.512999327 -212.512999327 Force two-norm initial, final = 0.0657175 4.03203e-11 Force max component initial, final = 0.0482433 2.84396e-11 Final line search alpha, max atom move = 1 2.84396e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.382 | 17.382 | 17.382 | 0.0 | 94.35 Neigh | 0.043565 | 0.043565 | 0.043565 | 0.0 | 0.24 Comm | 0.272 | 0.272 | 0.272 | 0.0 | 1.48 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.01 Other | | 0.724 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 55655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55655 -212.51524 -212.51524 -3.3045796 12.891384 -14.504432 -8.3006911 -212.51524 0 55700 -212.51524 -212.51524 -0.23875655 -0.75875883 -0.94527994 0.98776912 -212.51524 0 55800 -212.51524 -212.51524 -0.19194066 -0.20761469 -0.29216753 -0.076039753 -212.51524 0 55900 -212.51524 -212.51524 -0.025908555 -0.054410102 -0.035932297 0.012616733 -212.51524 0 56000 -212.51524 -212.51524 -2.0662138e-05 -0.0022760949 -8.0716457e-05 0.0022948249 -212.51524 0 56100 -212.51524 -212.51524 -5.302136e-08 -1.5786379e-06 -7.6074868e-07 2.1803225e-06 -212.51524 0 56200 -212.51524 -212.51524 9.8277891e-09 -9.0536145e-08 4.4604211e-08 7.5415301e-08 -212.51524 0 56283 -212.51524 -212.51524 3.3116169e-10 1.8693896e-09 -3.1265172e-10 -5.6325278e-10 -212.51524 0 Loop time of 19.2934 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.515236284 -212.515243308 -212.515243308 Force two-norm initial, final = 0.0661951 9.50059e-12 Force max component initial, final = 0.0454147 5.85275e-12 Final line search alpha, max atom move = 1 5.85275e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.911 | 17.911 | 17.911 | 0.0 | 92.84 Neigh | 0.22978 | 0.22978 | 0.22978 | 0.0 | 1.19 Comm | 0.24619 | 0.24619 | 0.24619 | 0.0 | 1.28 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.01 Other | | 0.9047 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56283 -212.51723 -212.51723 -0.86278162 15.220231 -13.392529 -4.4160469 -212.51723 0 56300 -212.51724 -212.51724 -0.92540542 -1.5142922 -1.2127558 -0.049168245 -212.51724 0 56400 -212.51724 -212.51724 -0.029121266 0.0012021276 -0.018845388 -0.069720536 -212.51724 0 56500 -212.51724 -212.51724 -0.00062024713 -0.00045882528 -0.00078577299 -0.00061614312 -212.51724 0 56600 -212.51724 -212.51724 -0.0001862322 0.00011264567 -0.000350908 -0.00032043426 -212.51724 0 56700 -212.51724 -212.51724 1.0178598e-06 1.3415488e-06 7.7220155e-07 9.3982899e-07 -212.51724 0 56707 -212.51724 -212.51724 -6.1459415e-10 1.0015336e-07 -1.0895797e-07 6.9608241e-09 -212.51724 0 Loop time of 12.9344 on 1 procs for 424 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 = -212.517233406 -212.5172382 -212.5172382 Force two-norm initial, final = 0.0650399 1.16107e-09 Force max component initial, final = 0.047655 3.4117e-10 Final line search alpha, max atom move = 0.5 1.70585e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.084 | 12.084 | 12.084 | 0.0 | 93.42 Neigh | 0.043733 | 0.043733 | 0.043733 | 0.0 | 0.34 Comm | 0.19601 | 0.19601 | 0.19601 | 0.0 | 1.52 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Other | | 0.6098 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56707 -212.51896 -212.51896 -0.74429199 15.084847 -13.505169 -3.8125538 -212.51896 0 56800 -212.51896 -212.51896 0.0056051627 0.061586015 0.027307893 -0.072078419 -212.51896 0 56900 -212.51896 -212.51896 -0.013547219 -0.0069149121 -0.017298688 -0.016428056 -212.51896 0 56953 -212.51896 -212.51896 0.00018584024 0.0017106865 -0.0010716981 -8.1467694e-05 -212.51896 0 Loop time of 7.54355 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 = -212.518956251 -212.5189606 -212.5189606 Force two-norm initial, final = 0.0645653 8.22018e-06 Force max component initial, final = 0.0472309 5.3558e-06 Final line search alpha, max atom move = 1 5.3558e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0774 | 7.0774 | 7.0774 | 0.0 | 93.82 Neigh | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 0.04 Comm | 0.096967 | 0.096967 | 0.096967 | 0.0 | 1.29 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Other | | 0.3657 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56953 -212.52039 -212.52039 -0.61849417 14.920789 -13.605008 -3.1712635 -212.52039 0 57000 -212.52039 -212.52039 0.042385651 -0.11100212 0.054742658 0.18341642 -212.52039 0 57100 -212.52039 -212.52039 -0.0039447947 0.0060347226 0.083155735 -0.10102484 -212.52039 0 57200 -212.52039 -212.52039 -0.0093191964 0.0064601173 -0.0079238838 -0.026493823 -212.52039 0 57300 -212.52039 -212.52039 -0.00063167285 -0.0018009597 0.0049260496 -0.0050201085 -212.52039 0 57400 -212.52039 -212.52039 -1.2540366e-05 -2.0035529e-06 2.5957763e-06 -3.8213323e-05 -212.52039 0 57500 -212.52039 -212.52039 -4.8533934e-08 -2.9233505e-07 1.2970379e-07 1.7029456e-08 -212.52039 0 57600 -212.52039 -212.52039 -2.1995435e-08 4.0341203e-08 -2.9628754e-08 -7.6698755e-08 -212.52039 0 57700 -212.52039 -212.52039 -1.5368149e-09 -1.0247616e-10 -2.6121766e-09 -1.8957919e-09 -212.52039 0 57710 -212.52039 -212.52039 -1.1447871e-08 -4.794249e-09 -1.546452e-08 -1.4084845e-08 -212.52039 0 Loop time of 23.1194 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 = -212.520389562 -212.520393496 -212.520393496 Force two-norm initial, final = 0.0640388 6.73089e-11 Force max component initial, final = 0.046717 4.84222e-11 Final line search alpha, max atom move = 1 4.84222e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.754 | 21.754 | 21.754 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36424 | 0.36424 | 0.36424 | 0.0 | 1.58 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.10 Other | | 0.9783 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57710 -212.52152 -212.52152 -0.48609718 14.722831 -13.68851 -2.4926124 -212.52152 0 57800 -212.52152 -212.52152 -0.011685896 -0.013984355 -0.035219029 0.014145696 -212.52152 0 57900 -212.52152 -212.52152 0.0060685664 0.0079970834 0.0031170164 0.0070915994 -212.52152 0 58000 -212.52152 -212.52152 -0.0022222175 -0.00021440766 -0.001622485 -0.00482976 -212.52152 0 58005 -212.52152 -212.52152 0.00043580841 0.00049356403 -0.00021014848 0.0010240097 -212.52152 0 Loop time of 9.00606 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.521516676 -212.521520253 -212.521520253 Force two-norm initial, final = 0.0634534 4.20058e-06 Force max component initial, final = 0.046097 3.20618e-06 Final line search alpha, max atom move = 1 3.20618e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5403 | 8.5403 | 8.5403 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10456 | 0.10456 | 0.10456 | 0.0 | 1.16 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.01 Other | | 0.3604 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58005 -212.52232 -212.52232 -0.34629935 14.496809 -13.759003 -1.7767033 -212.52232 0 58100 -212.52232 -212.52232 -0.0047686323 -0.026039379 -0.00082557539 0.012559057 -212.52232 0 58200 -212.52232 -212.52232 4.169033e-05 -0.00012183937 0.00014586319 0.00010104717 -212.52232 0 58237 -212.52232 -212.52232 -2.0178577e-05 1.4930839e-05 -0.0001098451 3.4378533e-05 -212.52232 0 Loop time of 7.11355 on 1 procs for 232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.52232141 -212.522324689 -212.522324689 Force two-norm initial, final = 0.0628428 7.88186e-07 Force max component initial, final = 0.0453892 3.43944e-07 Final line search alpha, max atom move = 1 3.43944e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6916 | 6.6916 | 6.6916 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075363 | 0.075363 | 0.075363 | 0.0 | 1.06 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.01 Other | | 0.3459 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58237 -212.52279 -212.52279 -0.20083047 14.239705 -13.814698 -1.027498 -212.52279 0 58300 -212.52279 -212.52279 -0.066082141 -0.035194299 -0.06757272 -0.095479403 -212.52279 0 58400 -212.52279 -212.52279 -0.020581469 -0.026750278 -0.01474935 -0.020244779 -212.52279 0 58500 -212.52279 -212.52279 -0.0019443586 -0.0041879206 -0.0037142747 0.0020691194 -212.52279 0 58579 -212.52279 -212.52279 0.0047621571 0.0088401952 0.0029726684 0.0024736077 -212.52279 0 Loop time of 10.4526 on 1 procs for 342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.522788098 -212.522791156 -212.522791156 Force two-norm initial, final = 0.0622118 3.2897e-05 Force max component initial, final = 0.0445841 2.76766e-05 Final line search alpha, max atom move = 1 2.76766e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8827 | 9.8827 | 9.8827 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12445 | 0.12445 | 0.12445 | 0.0 | 1.19 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.01 Other | | 0.4446 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58579 -212.5229 -212.5229 -0.043808261 13.962122 -13.852827 -0.24072016 -212.5229 0 58600 -212.5229 -212.5229 0.062358573 0.18666715 0.1217279 -0.12131934 -212.5229 0 58700 -212.5229 -212.5229 0.027599663 0.047940724 0.027129319 0.0077289455 -212.5229 0 58800 -212.5229 -212.5229 0.0014213822 0.0044399699 -0.0045655543 0.0043897311 -212.5229 0 58810 -212.5229 -212.5229 0.0014887174 0.0016293232 0.0021197992 0.00071702992 -212.5229 0 Loop time of 7.06781 on 1 procs for 231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.52290169 -212.522904622 -212.522904622 Force two-norm initial, final = 0.0615932 1.03827e-05 Force max component initial, final = 0.043715 6.63744e-06 Final line search alpha, max atom move = 1 6.63744e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.723 | 6.723 | 6.723 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054803 | 0.054803 | 0.054803 | 0.0 | 0.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.01 Other | | 0.2893 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58810 -212.52272 -212.52272 0.083314552 -13.914888 13.755883 0.40894894 -212.52272 0 58900 -212.52272 -212.52272 0.010164628 0.0076450097 0.01187094 0.010977935 -212.52272 0 59000 -212.52272 -212.52272 0.00053807365 -0.0035084024 0.0032882547 0.0018343686 -212.52272 0 59100 -212.52272 -212.52272 0.00018415926 0.00024270201 5.4712538e-05 0.00025506324 -212.52272 0 59200 -212.52272 -212.52272 -5.5744176e-05 -6.901168e-05 -6.7771425e-05 -3.0449424e-05 -212.52272 0 59272 -212.52272 -212.52272 1.1029467e-08 7.7934687e-08 -1.0985794e-07 6.5011649e-08 -212.52272 0 Loop time of 14.0322 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 = -212.522719579 -212.522722488 -212.522722488 Force two-norm initial, final = 0.0612837 4.75906e-10 Force max component initial, final = 0.0435671 3.43941e-10 Final line search alpha, max atom move = 1 3.43941e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.198 | 13.198 | 13.198 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21075 | 0.21075 | 0.21075 | 0.0 | 1.50 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.01 Other | | 0.6217 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59272 -212.52219 -212.52219 0.23409675 -14.201541 13.714261 1.1895701 -212.52219 0 59300 -212.52219 -212.52219 -0.016742103 0.066775296 -0.21059933 0.093597726 -212.52219 0 59400 -212.52219 -212.52219 -0.0016023798 -0.0043745537 0.010480277 -0.010912863 -212.52219 0 59500 -212.52219 -212.52219 -0.00026451862 -3.4287382e-05 -0.00052577674 -0.00023349172 -212.52219 0 59600 -212.52219 -212.52219 -3.2605105e-06 -3.0162071e-05 6.6663614e-06 1.3714178e-05 -212.52219 0 59700 -212.52219 -212.52219 1.2418907e-08 2.6818918e-08 -2.4068783e-09 1.2844682e-08 -212.52219 0 59800 -212.52219 -212.52219 3.0696592e-09 -6.6172115e-09 9.9713113e-09 5.8548778e-09 -212.52219 0 59900 -212.52219 -212.52219 2.3538431e-09 5.0587965e-09 4.6178824e-10 1.5409446e-09 -212.52219 0 59985 -212.52219 -212.52219 -1.1609059e-10 -2.6252569e-11 -1.0506887e-10 -2.1695034e-10 -212.52219 0 Loop time of 21.6573 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.522186437 -212.522189494 -212.522189494 Force two-norm initial, final = 0.0619373 1.10055e-12 Force max component initial, final = 0.0444646 6.79264e-13 Final line search alpha, max atom move = 1 6.79264e-13 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.383 | 20.383 | 20.383 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34043 | 0.34043 | 0.34043 | 0.0 | 1.57 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 0.9321 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59985 -212.52132 -212.52132 0.38008582 -14.456646 13.659978 1.9369253 -212.52132 0 60000 -212.52132 -212.52132 -0.4841286 0.19076432 -1.1519244 -0.49122572 -212.52132 0 60100 -212.52132 -212.52132 -0.020188962 -0.0071556364 0.013004558 -0.066415806 -212.52132 0 60200 -212.52132 -212.52132 -0.011385339 0.0038289027 -0.0074854704 -0.030499448 -212.52132 0 60300 -212.52132 -212.52132 -0.00035889806 0.00038220519 -0.00080885014 -0.00065004923 -212.52132 0 60400 -212.52132 -212.52132 1.131811e-06 1.4618795e-05 -1.7437888e-06 -9.4795736e-06 -212.52132 0 60500 -212.52132 -212.52132 5.4641551e-10 -1.3996414e-09 -5.7744773e-09 8.8133652e-09 -212.52132 0 60558 -212.52132 -212.52132 -1.431694e-09 8.5388625e-10 -1.291829e-09 -3.8571393e-09 -212.52132 0 Loop time of 17.4299 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 = -212.521317471 -212.521320768 -212.521320768 Force two-norm initial, final = 0.0625881 1.60891e-11 Force max component initial, final = 0.0452634 1.20766e-11 Final line search alpha, max atom move = 1 1.20766e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.671 | 16.671 | 16.671 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.91 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.12 Other | | 0.5782 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60558 -212.52013 -212.52013 0.51953776 -14.681512 13.591029 2.6490969 -212.52013 0 60600 -212.52013 -212.52013 0.070805968 0.13994534 0.050367279 0.022105291 -212.52013 0 60700 -212.52013 -212.52013 0.0020787915 -0.020295753 0.0472423 -0.020710172 -212.52013 0 60800 -212.52013 -212.52013 -0.00049357437 0.0001189973 0.0014972335 -0.0030969539 -212.52013 0 60900 -212.52013 -212.52013 4.7038054e-05 -0.00036970292 0.0015556801 -0.001044863 -212.52013 0 61000 -212.52013 -212.52013 2.1570049e-08 2.1764579e-07 3.6715981e-08 -1.8965162e-07 -212.52013 0 61100 -212.52013 -212.52013 -1.4286911e-09 -1.8230019e-09 -2.6630424e-09 1.9997105e-10 -212.52013 0 61200 -212.52013 -212.52013 1.9545929e-09 1.144829e-09 2.2668165e-09 2.4521331e-09 -212.52013 0 61234 -212.52013 -212.52013 -2.1460465e-10 7.0100369e-10 -4.5117618e-10 -8.9364145e-10 -212.52013 0 Loop time of 20.5786 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.520128425 -212.520132036 -212.520132036 Force two-norm initial, final = 0.0632184 4.86903e-12 Force max component initial, final = 0.0459675 2.79796e-12 Final line search alpha, max atom move = 1 2.79796e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35036 | 0.35036 | 0.35036 | 0.0 | 1.70 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.11 Other | | 0.878 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61234 -212.51864 -212.51864 0.65222835 -14.875915 13.50756 3.3250407 -212.51864 0 61300 -212.51864 -212.51864 0.010648456 -0.047724875 0.063089396 0.016580846 -212.51864 0 61400 -212.51864 -212.51864 0.0022957648 -0.0025919128 0.0080559049 0.0014233023 -212.51864 0 61500 -212.51864 -212.51864 3.23694e-05 -0.00011047947 0.00015199606 5.5591613e-05 -212.51864 0 61600 -212.51864 -212.51864 9.1133188e-06 9.3631922e-06 8.9377312e-06 9.039033e-06 -212.51864 0 61617 -212.51864 -212.51864 1.6655173e-07 5.3131832e-08 2.121011e-07 2.3442226e-07 -212.51864 0 Loop time of 11.7299 on 1 procs for 383 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 = -212.518635561 -212.518639547 -212.518639547 Force two-norm initial, final = 0.0638134 3.51475e-08 Force max component initial, final = 0.0465764 7.39053e-09 Final line search alpha, max atom move = 0.5 3.69526e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 94.01 Neigh | 0.0058069 | 0.0058069 | 0.0058069 | 0.0 | 0.05 Comm | 0.16477 | 0.16477 | 0.16477 | 0.0 | 1.40 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.01 Other | | 0.5314 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 61617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61617 -212.51686 -212.51686 2.3356207 -12.955157 13.779519 6.1825008 -212.51686 0 61700 -212.51686 -212.51686 -0.10427866 -0.0086235881 -0.17922463 -0.12498776 -212.51686 0 61800 -212.51686 -212.51686 -0.060832927 -0.040953118 -0.034702848 -0.10684281 -212.51686 0 61900 -212.51686 -212.51686 -0.015983977 -0.031053088 -0.058014193 0.04111535 -212.51686 0 62000 -212.51686 -212.51686 0.02236384 0.015887047 0.037073151 0.014131321 -212.51686 0 62100 -212.51686 -212.51686 0.0042213865 0.020047701 -0.0051838423 -0.0021996989 -212.51686 0 62200 -212.51686 -212.51686 1.6014451e-06 -3.6089378e-05 1.0144046e-05 3.0749667e-05 -212.51686 0 62300 -212.51686 -212.51686 1.2166996e-07 1.9120699e-06 -6.29802e-07 -9.17258e-07 -212.51686 0 62400 -212.51686 -212.51686 1.7270802e-09 -7.7610421e-08 1.0956805e-07 -2.6776388e-08 -212.51686 0 62500 -212.51686 -212.51686 7.0027019e-10 1.0803855e-10 1.6780234e-09 3.1474861e-10 -212.51686 0 62523 -212.51686 -212.51686 1.4247253e-10 -6.4607978e-10 3.1481026e-10 7.5868712e-10 -212.51686 0 Loop time of 27.6337 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.516856711 -212.516861899 -212.516861899 Force two-norm initial, final = 0.0623735 3.46414e-12 Force max component initial, final = 0.0431437 2.37544e-12 Final line search alpha, max atom move = 1 2.37544e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.893 | 25.893 | 25.893 | 0.0 | 93.70 Neigh | 0.00282 | 0.00282 | 0.00282 | 0.0 | 0.01 Comm | 0.41285 | 0.41285 | 0.41285 | 0.0 | 1.49 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.01 Other | | 1.323 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62523 -212.51483 -212.51483 0.092761558 -16.998634 13.241639 4.0352796 -212.51483 0 62600 -212.51484 -212.51484 -0.052677456 -0.015318055 -0.037556264 -0.10515805 -212.51484 0 62700 -212.51484 -212.51484 0.0052974579 0.010533071 0.0024690721 0.0028902311 -212.51484 0 62800 -212.51484 -212.51484 0.001046374 0.0032946418 -0.0022879401 0.0021324204 -212.51484 0 62827 -212.51484 -212.51484 -0.00013624557 0.00016880338 -0.00042086389 -0.00015667621 -212.51484 0 Loop time of 9.3261 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.514830154 -212.51483514 -212.51483514 Force two-norm initial, final = 0.068709 2.03423e-06 Force max component initial, final = 0.0532235 1.31766e-06 Final line search alpha, max atom move = 1 1.31766e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8538 | 8.8538 | 8.8538 | 0.0 | 94.94 Neigh | 0.0029442 | 0.0029442 | 0.0029442 | 0.0 | 0.03 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 1.13 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.01 Other | | 0.3628 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62827 -212.51256 -212.51256 0.19066114 -16.505878 13.116041 3.9618211 -212.51256 0 62900 -212.51257 -212.51257 -0.039259131 0.0065797885 -0.10359442 -0.020762767 -212.51257 0 63000 -212.51257 -212.51257 -0.0093519537 -0.003203235 -0.0094613489 -0.015391277 -212.51257 0 63100 -212.51257 -212.51257 -0.0081059054 -0.012401673 0.0022529937 -0.014169037 -212.51257 0 63200 -212.51257 -212.51257 -3.8785479e-05 -3.9237577e-05 -5.0286554e-05 -2.6832306e-05 -212.51257 0 63270 -212.51257 -212.51257 -1.9303487e-08 -4.9639061e-07 3.2044137e-07 1.1803879e-07 -212.51257 0 Loop time of 13.6077 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.512562475 -212.512567664 -212.512567664 Force two-norm initial, final = 0.0672531 5.88069e-09 Force max component initial, final = 0.0516807 1.55434e-09 Final line search alpha, max atom move = 1 1.55434e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.775 | 12.775 | 12.775 | 0.0 | 93.88 Neigh | 0.0029881 | 0.0029881 | 0.0029881 | 0.0 | 0.02 Comm | 0.25123 | 0.25123 | 0.25123 | 0.0 | 1.85 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.01 Other | | 0.5776 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63270 -212.51006 -212.51006 1.0737266 -15.401102 13.025691 5.5965904 -212.51006 0 63300 -212.51007 -212.51007 -0.072303597 -0.037842441 -0.056365206 -0.12270314 -212.51007 0 63400 -212.51007 -212.51007 0.0081843888 -0.0016889481 0.025936544 0.00030557019 -212.51007 0 63500 -212.51007 -212.51007 -0.003858952 -0.011782228 0.0088993517 -0.0086939797 -212.51007 0 63600 -212.51007 -212.51007 -1.3621366e-05 -2.8208034e-05 -9.7073911e-06 -2.948673e-06 -212.51007 0 63690 -212.51007 -212.51007 2.2326189e-09 -8.6710646e-09 -4.0881017e-08 5.6249938e-08 -212.51007 0 Loop time of 12.8911 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.510059693 -212.510065491 -212.510065491 Force two-norm initial, final = 0.0656577 1.05527e-09 Force max component initial, final = 0.0482216 2.20681e-10 Final line search alpha, max atom move = 0.5 1.1034e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.187 | 12.187 | 12.187 | 0.0 | 94.54 Neigh | 0.093085 | 0.093085 | 0.093085 | 0.0 | 0.72 Comm | 0.17621 | 0.17621 | 0.17621 | 0.0 | 1.37 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.434 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 63690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63690 -212.50735 -212.50735 0.38188153 -16.932434 12.122536 5.9555431 -212.50735 0 63700 -212.50735 -212.50735 -2.0137633 0.16700969 -2.4700824 -3.7382171 -212.50735 0 63800 -212.50735 -212.50735 -0.00046532697 0.028607881 -0.018952745 -0.011051117 -212.50735 0 63900 -212.50735 -212.50735 0.0007886135 0.0060136496 0.0035870741 -0.0072348831 -212.50735 0 63988 -212.50735 -212.50735 0.00086959024 -0.00050038111 0.0015962667 0.0015128852 -212.50735 0 Loop time of 9.13454 on 1 procs for 298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.50734786 -212.507354171 -212.507354171 Force two-norm initial, final = 0.0679424 1.22707e-05 Force max component initial, final = 0.0530167 4.99776e-06 Final line search alpha, max atom move = 1 4.99776e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6141 | 8.6141 | 8.6141 | 0.0 | 94.30 Neigh | 0.086493 | 0.086493 | 0.086493 | 0.0 | 0.95 Comm | 0.044154 | 0.044154 | 0.044154 | 0.0 | 0.48 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.021046 | 0.021046 | 0.021046 | 0.0 | 0.23 Other | | 0.3686 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 63988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63988 -212.50444 -212.50444 1.2496115 -15.475032 12.698081 6.5257855 -212.50444 0 64000 -212.50444 -212.50444 0.17484709 -0.47134219 0.36574492 0.63013853 -212.50444 0 64100 -212.50444 -212.50444 -0.100686 -0.084546584 -0.14423515 -0.073276274 -212.50444 0 64200 -212.50444 -212.50444 0.034418499 0.023933502 0.12334145 -0.044019458 -212.50444 0 64300 -212.50444 -212.50444 -0.010555787 -0.03424982 -0.0064026118 0.0089850717 -212.50444 0 64400 -212.50444 -212.50444 -5.0376571e-05 0.00013496922 9.4278496e-06 -0.00029552678 -212.50444 0 64500 -212.50444 -212.50444 -2.1429376e-07 -1.1914496e-06 5.1556654e-07 3.3001821e-08 -212.50444 0 64600 -212.50444 -212.50444 -3.2701217e-09 3.6548887e-09 7.994711e-09 -2.1459965e-08 -212.50444 0 64700 -212.50444 -212.50444 -2.4976194e-09 1.2581212e-08 6.7865668e-09 -2.6860637e-08 -212.50444 0 64786 -212.50444 -212.50444 5.3016783e-10 -3.7367992e-09 2.1854312e-09 3.1418714e-09 -212.50444 0 Loop time of 24.247 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 = -212.504437958 -212.5044447 -212.5044447 Force two-norm initial, final = 0.0660783 1.69427e-11 Force max component initial, final = 0.0484535 1.17011e-11 Final line search alpha, max atom move = 1 1.17011e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.72 | 22.72 | 22.72 | 0.0 | 93.70 Neigh | 0.11671 | 0.11671 | 0.11671 | 0.0 | 0.48 Comm | 0.33627 | 0.33627 | 0.33627 | 0.0 | 1.39 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.01 Other | | 1.071 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64786 -212.50135 -212.50135 1.3301437 -15.457879 12.518273 6.9300372 -212.50135 0 64800 -212.50135 -212.50135 -1.4244433 -3.1404009 0.9245849 -2.0575141 -212.50135 0 64900 -212.50135 -212.50135 0.028533691 0.069566821 0.0054924918 0.010541759 -212.50135 0 65000 -212.50135 -212.50135 0.0345082 -0.022637055 0.078043583 0.04811807 -212.50135 0 65100 -212.50135 -212.50135 0.0071199691 0.00077345684 0.01429009 0.0062963609 -212.50135 0 65200 -212.50135 -212.50135 -5.2888565e-05 -0.00015009557 0.00024410632 -0.00025267644 -212.50135 0 65300 -212.50135 -212.50135 -4.5476176e-08 -3.414096e-07 2.5800735e-07 -5.3026276e-08 -212.50135 0 65400 -212.50135 -212.50135 1.3108069e-08 1.5351162e-08 6.7033365e-09 1.7269709e-08 -212.50135 0 65500 -212.50135 -212.50135 -3.0100018e-09 6.4061283e-09 -1.4546101e-08 -8.9003268e-10 -212.50135 0 65590 -212.50135 -212.50135 1.9896206e-09 4.4993581e-09 -2.5443905e-09 4.0138942e-09 -212.50135 0 Loop time of 24.7655 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 = -212.501346396 -212.501353561 -212.501353561 Force two-norm initial, final = 0.0661253 2.41127e-11 Force max component initial, final = 0.0484002 1.4089e-11 Final line search alpha, max atom move = 1 1.4089e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.124 | 23.124 | 23.124 | 0.0 | 93.37 Neigh | 0.071791 | 0.071791 | 0.071791 | 0.0 | 0.29 Comm | 0.4264 | 0.4264 | 0.4264 | 0.0 | 1.72 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.01 Other | | 1.141 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 65590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65590 -212.4981 -212.4981 0.61965789 -16.894253 11.581438 7.1717888 -212.4981 0 65600 -212.4981 -212.4981 0.38033265 2.0391644 -1.0809372 0.18277075 -212.4981 0 65700 -212.4981 -212.4981 0.18922412 -0.054411248 0.2720652 0.35001841 -212.4981 0 65800 -212.4981 -212.4981 0.032549783 0.0047787623 0.10979694 -0.016926351 -212.4981 0 65900 -212.4981 -212.4981 -0.011123016 -0.066789166 0.026639793 0.0067803251 -212.4981 0 66000 -212.4981 -212.4981 -0.01117695 -0.010262564 -0.012612841 -0.010655446 -212.4981 0 66100 -212.4981 -212.4981 -0.001560554 -0.0038627605 0.0021301229 -0.0029490243 -212.4981 0 66188 -212.4981 -212.4981 -0.0003463491 -0.00017315072 -0.00042375937 -0.00044213721 -212.4981 0 Loop time of 18.3583 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 = -212.498095482 -212.498103096 -212.498103096 Force two-norm initial, final = 0.0681313 1.9971e-06 Force max component initial, final = 0.052898 1.38436e-06 Final line search alpha, max atom move = 1 1.38436e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.385 | 17.385 | 17.385 | 0.0 | 94.70 Neigh | 0.032543 | 0.032543 | 0.032543 | 0.0 | 0.18 Comm | 0.1772 | 0.1772 | 0.1772 | 0.0 | 0.97 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.01 Other | | 0.7618 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 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 : 66188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66188 -212.49471 -212.49471 0.67017291 -17.175633 12.066901 7.1192508 -212.49471 0 66200 -212.49472 -212.49472 0.13102261 0.054237686 0.31654795 0.022282184 -212.49472 0 66300 -212.49472 -212.49472 -0.0076319235 -0.013928901 -0.0040520544 -0.0049148149 -212.49472 0 66400 -212.49472 -212.49472 0.00011004509 0.00022368443 0.0022097685 -0.0021033177 -212.49472 0 66500 -212.49472 -212.49472 0.00063159123 0.001452387 1.927559e-05 0.00042311115 -212.49472 0 66600 -212.49472 -212.49472 2.4731462e-07 -5.0308567e-07 -6.5779168e-07 1.9028212e-06 -212.49472 0 66651 -212.49472 -212.49472 -5.5827193e-09 -7.9845458e-09 -4.6475145e-09 -4.1160975e-09 -212.49472 0 Loop time of 14.0962 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.494712614 -212.494720592 -212.494720592 Force two-norm initial, final = 0.0695937 4.06395e-11 Force max component initial, final = 0.0537793 2.50026e-11 Final line search alpha, max atom move = 1 2.50026e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 94.34 Neigh | 0.011743 | 0.011743 | 0.011743 | 0.0 | 0.08 Comm | 0.21208 | 0.21208 | 0.21208 | 0.0 | 1.50 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.15 Other | | 0.5518 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 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 : 66651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66651 -212.49121 -212.49121 0.72481177 -15.765027 11.156624 6.782838 -212.49121 0 66700 -212.49121 -212.49121 0.27603571 -0.3073616 0.9211839 0.21428484 -212.49121 0 66800 -212.49121 -212.49121 -0.014840275 -0.018227144 -0.024325992 -0.0019676898 -212.49121 0 66900 -212.49121 -212.49121 -0.0014744962 0.00051059528 -0.0051716293 0.00023754538 -212.49121 0 67000 -212.49121 -212.49121 -7.4064105e-05 -0.00053422695 0.00040878487 -9.6750231e-05 -212.49121 0 67100 -212.49121 -212.49121 3.7462014e-08 7.3110972e-08 8.933343e-08 -5.005836e-08 -212.49121 0 67189 -212.49121 -212.49121 2.2878688e-10 -4.0163276e-12 2.1358595e-11 6.6901836e-10 -212.49121 0 Loop time of 16.3616 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 = -212.49120526 -212.491212929 -212.491212929 Force two-norm initial, final = 0.0643125 3.63673e-12 Force max component initial, final = 0.0493627 2.09476e-12 Final line search alpha, max atom move = 1 2.09476e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 95.00 Neigh | 0.011715 | 0.011715 | 0.011715 | 0.0 | 0.07 Comm | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.76 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.01 Other | | 0.6803 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 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 : 67189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67189 -212.48759 -212.48759 2.325132 -13.512555 11.854508 8.6334433 -212.48759 0 67200 -212.4876 -212.4876 0.4401089 1.4062414 -1.2767103 1.1907956 -212.4876 0 67300 -212.4876 -212.4876 0.073948722 0.12216456 0.056064337 0.043617271 -212.4876 0 67400 -212.4876 -212.4876 0.079374552 0.027383311 0.10678093 0.10395942 -212.4876 0 67493 -212.4876 -212.4876 -0.0025095766 -0.019261042 -0.0038733882 0.0156057 -212.4876 0 Loop time of 9.26078 on 1 procs for 304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.487594636 -212.487603304 -212.487603304 Force two-norm initial, final = 0.0626969 7.9999e-05 Force max component initial, final = 0.04231 6.03139e-05 Final line search alpha, max atom move = 1 6.03139e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8402 | 8.8402 | 8.8402 | 0.0 | 95.46 Neigh | 0.045336 | 0.045336 | 0.045336 | 0.0 | 0.49 Comm | 0.08531 | 0.08531 | 0.08531 | 0.0 | 0.92 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.2891 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67493 -212.48391 -212.48391 3.1261242 -12.974974 11.79339 10.559956 -212.48391 0 67500 -212.48392 -212.48392 0.079596965 0.51267901 -0.83256374 0.55867563 -212.48392 0 67600 -212.48392 -212.48392 0.1519145 0.41252494 0.0024164814 0.040802066 -212.48392 0 67700 -212.48392 -212.48392 0.0089184795 0.014360037 0.0023450805 0.010050321 -212.48392 0 67800 -212.48392 -212.48392 -0.00046389869 0.00023868119 -0.0051319771 0.0035015998 -212.48392 0 67820 -212.48392 -212.48392 0.00038862025 0.0011108445 2.2433034e-05 3.2583197e-05 -212.48392 0 Loop time of 9.98964 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.48390897 -212.48391888 -212.48391888 Force two-norm initial, final = 0.0643577 4.59522e-06 Force max component initial, final = 0.0406273 3.47855e-06 Final line search alpha, max atom move = 1 3.47855e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3367 | 9.3367 | 9.3367 | 0.0 | 93.46 Neigh | 0.042451 | 0.042451 | 0.042451 | 0.0 | 0.42 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 1.24 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.01 Other | | 0.4852 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67820 -212.48016 -212.48016 -1.5192779 -16.967616 10.991149 1.4186338 -212.48016 0 67900 -212.48016 -212.48016 0.089639829 0.2477482 -0.024170467 0.045341753 -212.48016 0 68000 -212.48016 -212.48016 0.04912812 -0.035126314 0.14794938 0.034561297 -212.48016 0 68100 -212.48016 -212.48016 -0.013931866 -0.080981422 0.034833932 0.0043518924 -212.48016 0 68200 -212.48016 -212.48016 0.0011863107 0.0044624689 0.0029615106 -0.0038650475 -212.48016 0 68300 -212.48016 -212.48016 0.00019987732 -0.00080985977 -0.0017378862 0.0031473779 -212.48016 0 68400 -212.48016 -212.48016 0.00010522574 0.00084358204 0.00047916839 -0.0010070732 -212.48016 0 68464 -212.48016 -212.48016 -1.3909355e-05 0.0001025041 -7.4157242e-06 -0.00013681644 -212.48016 0 Loop time of 19.7305 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.480155694 -212.480163106 -212.480163106 Force two-norm initial, final = 0.063705 5.37593e-07 Force max component initial, final = 0.0531301 4.28402e-07 Final line search alpha, max atom move = 1 4.28402e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.457 | 18.457 | 18.457 | 0.0 | 93.55 Neigh | 0.0058079 | 0.0058079 | 0.0058079 | 0.0 | 0.03 Comm | 0.33657 | 0.33657 | 0.33657 | 0.0 | 1.71 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.9293 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 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 : 68464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68464 -212.47635 -212.47635 1.6137541 -14.664884 10.929718 8.5764283 -212.47635 0 68500 -212.47636 -212.47636 0.21661444 0.17667746 0.36255655 0.11060932 -212.47636 0 68600 -212.47636 -212.47636 0.03139255 0.018133353 0.039910047 0.036134249 -212.47636 0 68700 -212.47636 -212.47636 0.0015816606 0.00072403836 0.0027926948 0.0012282486 -212.47636 0 68800 -212.47636 -212.47636 0.00015085346 0.00011904741 0.00021759018 0.00011592278 -212.47636 0 68900 -212.47636 -212.47636 1.0044496e-06 1.2946736e-06 9.7271819e-07 7.4595692e-07 -212.47636 0 68915 -212.47636 -212.47636 -7.9151917e-09 -1.4478801e-08 -8.7944598e-09 -4.7231397e-10 -212.47636 0 Loop time of 13.8454 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.476349321 -212.476358276 -212.476358276 Force two-norm initial, final = 0.0635298 6.82882e-11 Force max component initial, final = 0.0459193 4.53398e-11 Final line search alpha, max atom move = 1 4.53398e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.185 | 13.185 | 13.185 | 0.0 | 95.23 Neigh | 0.011795 | 0.011795 | 0.011795 | 0.0 | 0.09 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 1.11 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.4937 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68915 -212.4725 -212.4725 1.6370232 -14.433153 10.664913 8.6793101 -212.4725 0 69000 -212.47251 -212.47251 -0.19930302 0.27055632 -0.69033525 -0.17813014 -212.47251 0 69100 -212.47251 -212.47251 -0.0061938962 -0.051017759 -0.023848718 0.056284789 -212.47251 0 69200 -212.47251 -212.47251 -0.0054843543 -0.0080395701 0.0086155088 -0.017029001 -212.47251 0 69300 -212.47251 -212.47251 -6.2565669e-06 -0.00034729269 -0.00052956702 0.00085809002 -212.47251 0 69400 -212.47251 -212.47251 4.0760241e-07 1.6601155e-05 -1.6306859e-05 9.2851164e-07 -212.47251 0 69500 -212.47251 -212.47251 4.7403528e-08 -1.8280533e-08 -8.2654411e-09 1.6875656e-07 -212.47251 0 69600 -212.47251 -212.47251 -1.2834212e-09 8.8760719e-09 -3.6999524e-09 -9.026383e-09 -212.47251 0 69675 -212.47251 -212.47251 3.5801087e-10 3.5790481e-10 -9.5711328e-10 1.6732411e-09 -212.47251 0 Loop time of 23.1538 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 = -212.472499137 -212.472508139 -212.472508139 Force two-norm initial, final = 0.0627064 7.83248e-12 Force max component initial, final = 0.0451941 5.23929e-12 Final line search alpha, max atom move = 1 5.23929e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.999 | 21.999 | 21.999 | 0.0 | 95.01 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 0.05 Comm | 0.33285 | 0.33285 | 0.33285 | 0.0 | 1.44 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.01 Other | | 0.8083 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69675 -212.46862 -212.46862 1.6535277 -14.177529 10.391139 8.7469736 -212.46862 0 69700 -212.46863 -212.46863 -0.77125385 -1.8584717 -0.046933476 -0.40835634 -212.46863 0 69800 -212.46863 -212.46863 -0.025624613 0.28490481 -0.43434091 0.072562262 -212.46863 0 69900 -212.46863 -212.46863 0.023396754 -0.034669488 0.16327022 -0.058410467 -212.46863 0 70000 -212.46863 -212.46863 0.042957896 0.097480646 -0.024326245 0.055719286 -212.46863 0 70100 -212.46863 -212.46863 -0.0010147646 -0.0018542158 0.00013920295 -0.0013292808 -212.46863 0 70200 -212.46863 -212.46863 -6.4081352e-07 -9.8166767e-06 -4.9450453e-06 1.2839281e-05 -212.46863 0 70300 -212.46863 -212.46863 -3.2819951e-09 -1.4538077e-09 3.6346122e-09 -1.202679e-08 -212.46863 0 70358 -212.46863 -212.46863 -4.918912e-09 -7.6828786e-09 -3.6391923e-09 -3.434665e-09 -212.46863 0 Loop time of 20.7563 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.468619367 -212.468628358 -212.468628358 Force two-norm initial, final = 0.0617736 3.65389e-11 Force max component initial, final = 0.0443941 2.40591e-11 Final line search alpha, max atom move = 1 2.40591e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.651 | 19.651 | 19.651 | 0.0 | 94.68 Neigh | 0.052492 | 0.052492 | 0.052492 | 0.0 | 0.25 Comm | 0.22489 | 0.22489 | 0.22489 | 0.0 | 1.08 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.01 Other | | 0.8258 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70358 -212.46473 -212.46473 1.663445 -13.898907 10.10882 8.7804227 -212.46473 0 70400 -212.46473 -212.46473 0.064472892 -0.2619978 0.17100938 0.28440709 -212.46473 0 70500 -212.46473 -212.46473 0.002161818 0.0033332946 0.0032158349 -6.3675507e-05 -212.46473 0 70600 -212.46473 -212.46473 0.0019259209 0.0053590703 0.0023475806 -0.0019288882 -212.46473 0 70700 -212.46473 -212.46473 -9.1375889e-05 5.3479779e-05 0.00018786791 -0.00051547536 -212.46473 0 70800 -212.46473 -212.46473 -1.4628028e-07 -3.5965185e-07 9.0794828e-08 -1.6998382e-07 -212.46473 0 70900 -212.46473 -212.46473 3.7395466e-10 -1.3154525e-09 5.0153338e-09 -2.5780173e-09 -212.46473 0 70975 -212.46473 -212.46473 1.7558621e-09 -1.034829e-09 1.2646819e-09 5.0377335e-09 -212.46473 0 Loop time of 18.9117 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 = -212.464725254 -212.464734179 -212.464734179 Force two-norm initial, final = 0.0607334 1.7235e-11 Force max component initial, final = 0.0435221 1.57746e-11 Final line search alpha, max atom move = 1 1.57746e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.797 | 17.797 | 17.797 | 0.0 | 94.11 Neigh | 0.089097 | 0.089097 | 0.089097 | 0.0 | 0.47 Comm | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.78 Output | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.09 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.01 Other | | 0.8607 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70975 -212.46084 -212.46084 2.438302 -11.957962 10.00146 9.2714078 -212.46084 0 71000 -212.46085 -212.46085 -0.2405252 -0.71919519 -0.46433235 0.46195193 -212.46085 0 71100 -212.46085 -212.46085 0.21431078 0.031984899 0.27818381 0.33276364 -212.46085 0 71200 -212.46085 -212.46085 0.0023258197 0.058176443 -0.091398134 0.040199149 -212.46085 0 71300 -212.46085 -212.46085 -0.0039368268 -0.0066045017 -0.007035387 0.0018294081 -212.46085 0 71320 -212.46085 -212.46085 0.0089561126 -0.0082179426 0.014952568 0.020133713 -212.46085 0 Loop time of 10.7171 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.460838916 -212.460847932 -212.460847932 Force two-norm initial, final = 0.0571249 8.74503e-05 Force max component initial, final = 0.0374447 6.30452e-05 Final line search alpha, max atom move = 1 6.30452e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9449 | 9.9449 | 9.9449 | 0.0 | 92.79 Neigh | 0.0528 | 0.0528 | 0.0528 | 0.0 | 0.49 Comm | 0.19918 | 0.19918 | 0.19918 | 0.0 | 1.86 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.01 Other | | 0.5192 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71320 -212.45697 -212.45697 1.6623904 -13.30396 9.5310711 8.7600599 -212.45697 0 71400 -212.45698 -212.45698 -0.095723327 -0.016938809 -0.18044101 -0.08979016 -212.45698 0 71500 -212.45698 -212.45698 0.091185155 0.068907973 0.13154029 0.073107199 -212.45698 0 71600 -212.45698 -212.45698 -0.036389025 -0.0018016336 -0.091428734 -0.015936706 -212.45698 0 71700 -212.45698 -212.45698 -0.0025910489 -0.0037720096 -0.0026033688 -0.0013977684 -212.45698 0 71800 -212.45698 -212.45698 -8.7130623e-05 0.0002071867 -5.8184422e-05 -0.00041039414 -212.45698 0 71900 -212.45698 -212.45698 -3.1454575e-07 3.249908e-08 -1.1666374e-07 -8.5947259e-07 -212.45698 0 72000 -212.45698 -212.45698 -7.332096e-08 -8.9000039e-08 -3.5187292e-08 -9.577555e-08 -212.45698 0 72098 -212.45698 -212.45698 -6.9511234e-09 -3.1261504e-09 -3.6681503e-09 -1.4059069e-08 -212.45698 0 Loop time of 23.8004 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.45697027 -212.456978929 -212.456978929 Force two-norm initial, final = 0.0584355 5.96355e-11 Force max component initial, final = 0.0416601 4.4024e-11 Final line search alpha, max atom move = 1 4.4024e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.212 | 22.212 | 22.212 | 0.0 | 93.33 Neigh | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.46 Comm | 0.33034 | 0.33034 | 0.33034 | 0.0 | 1.39 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.042528 | 0.042528 | 0.042528 | 0.0 | 0.18 Other | | 1.106 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72098 -212.45313 -212.45313 1.6448087 -12.952733 9.2106475 8.6765119 -212.45313 0 72100 -212.45313 -212.45313 0.78993135 1.398423 0.88654263 0.084828424 -212.45313 0 72200 -212.45314 -212.45314 -0.14005731 -0.021465444 0.010431979 -0.40913846 -212.45314 0 72300 -212.45314 -212.45314 0.041415662 0.007285667 0.042086686 0.074874633 -212.45314 0 72400 -212.45314 -212.45314 -0.025480139 -0.057580656 -0.11122128 0.092361519 -212.45314 0 72499 -212.45314 -212.45314 -0.00014663325 -0.0026805 0.0026917273 -0.00045112702 -212.45314 0 Loop time of 12.2796 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.453129984 -212.453138393 -212.453138393 Force two-norm initial, final = 0.057015 1.20109e-05 Force max component initial, final = 0.0405607 8.42875e-06 Final line search alpha, max atom move = 1 8.42875e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 94.73 Neigh | 0.014499 | 0.014499 | 0.014499 | 0.0 | 0.12 Comm | 0.1545 | 0.1545 | 0.1545 | 0.0 | 1.26 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.021213 | 0.021213 | 0.021213 | 0.0 | 0.17 Other | | 0.4572 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43478 ave 43478 max 43478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43478 Ave neighs/atom = 374.81 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 : 72499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72499 -212.44933 -212.44933 0.84989034 -13.072355 8.1582522 7.4637736 -212.44933 0 72500 -212.44933 -212.44933 -0.97674737 -0.75238035 0.74962331 -2.9274851 -212.44933 0 72600 -212.44934 -212.44934 0.089175737 0.1206741 0.10978289 0.037070218 -212.44934 0 72700 -212.44934 -212.44934 -0.0050145452 -0.024814502 -0.022648253 0.032419119 -212.44934 0 72800 -212.44934 -212.44934 0.0057750835 0.0071179763 0.0069707401 0.003236534 -212.44934 0 72900 -212.44934 -212.44934 0.00059072148 -0.0010361234 -0.00083910197 0.0036473899 -212.44934 0 73000 -212.44934 -212.44934 -8.4686619e-07 0.00065280461 0.0013524817 -0.0020078269 -212.44934 0 73100 -212.44934 -212.44934 -0.0003742694 -0.0012182873 -0.001353859 0.0014493381 -212.44934 0 73200 -212.44934 -212.44934 0.00060088904 0.0016156753 0.00095739245 -0.00077040057 -212.44934 0 73300 -212.44934 -212.44934 3.2216627e-07 -3.3096068e-06 5.6198419e-06 -1.3437363e-06 -212.44934 0 73361 -212.44934 -212.44934 -8.1671435e-08 -7.2930138e-07 4.0642936e-07 7.7857708e-08 -212.44934 0 Loop time of 26.3332 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 = -212.449332459 -212.449340006 -212.449340006 Force two-norm initial, final = 0.0539248 3.13053e-09 Force max component initial, final = 0.0409357 2.28392e-09 Final line search alpha, max atom move = 1 2.28392e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.797 | 24.797 | 24.797 | 0.0 | 94.17 Neigh | 0.011702 | 0.011702 | 0.011702 | 0.0 | 0.04 Comm | 0.38983 | 0.38983 | 0.38983 | 0.0 | 1.48 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.09 Other | | 1.111 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43478 ave 43478 max 43478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43478 Ave neighs/atom = 374.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73361 -212.44559 -212.44559 1.6046386 -12.211577 8.5742185 8.4512742 -212.44559 0 73400 -212.4456 -212.4456 0.06730487 0.2804082 0.1882232 -0.26671678 -212.4456 0 73500 -212.4456 -212.4456 0.054770759 0.001549295 0.11837561 0.044387376 -212.4456 0 73600 -212.4456 -212.4456 0.00022965919 -0.01295248 0.001119881 0.012521577 -212.4456 0 73700 -212.4456 -212.4456 -0.00096784378 -0.0011068839 -0.0017372436 -5.9403847e-05 -212.4456 0 73757 -212.4456 -212.4456 6.6330787e-08 6.3899027e-08 2.3912231e-08 1.111811e-07 -212.4456 0 Loop time of 12.2295 on 1 procs for 396 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 = -212.445592888 -212.445600721 -212.445600721 Force two-norm initial, final = 0.0540113 1.48333e-08 Force max component initial, final = 0.0382404 2.65467e-09 Final line search alpha, max atom move = 0.5 1.32733e-09 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.449 | 11.449 | 11.449 | 0.0 | 93.62 Neigh | 0.057488 | 0.057488 | 0.057488 | 0.0 | 0.47 Comm | 0.28901 | 0.28901 | 0.28901 | 0.0 | 2.36 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.01 Other | | 0.4325 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43478 ave 43478 max 43478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43478 Ave neighs/atom = 374.81 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 : 73757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73757 -212.44193 -212.44193 1.5719397 -10.568722 8.476305 6.8082356 -212.44193 0 73800 -212.44193 -212.44193 -0.2858154 -0.54271449 0.64362736 -0.95835907 -212.44193 0 73900 -212.44194 -212.44194 -0.024967951 0.04683068 0.13459397 -0.2563285 -212.44194 0 74000 -212.44194 -212.44194 -0.019985312 0.013755811 -0.089116044 0.015404299 -212.44194 0 74100 -212.44194 -212.44194 -0.071627179 0.013251863 -0.14432347 -0.083809928 -212.44194 0 74200 -212.44194 -212.44194 0.014524724 0.0067116144 0.025000608 0.011861949 -212.44194 0 74300 -212.44194 -212.44194 0.017044756 0.0058546608 0.025908609 0.019370997 -212.44194 0 74319 -212.44194 -212.44194 -0.0067564497 -0.015274994 0.0027273835 -0.0077217383 -212.44194 0 Loop time of 18.0835 on 1 procs for 562 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.441927593 -212.441935195 -212.441935195 Force two-norm initial, final = 0.0478136 5.7521e-05 Force max component initial, final = 0.0330962 4.78367e-05 Final line search alpha, max atom move = 1 4.78367e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.885 | 16.885 | 16.885 | 0.0 | 93.37 Neigh | 0.090081 | 0.090081 | 0.090081 | 0.0 | 0.50 Comm | 0.2176 | 0.2176 | 0.2176 | 0.0 | 1.20 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.01 Other | | 0.8888 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74319 -212.43835 -212.43835 0.74961409 -11.591379 7.7274127 6.1128084 -212.43835 0 74400 -212.43835 -212.43835 -0.0061973489 0.13113268 -0.031719543 -0.11800518 -212.43835 0 74500 -212.43835 -212.43835 -0.0038005077 -0.029670351 0.087296089 -0.069027262 -212.43835 0 74600 -212.43835 -212.43835 -0.0030592264 0.043674353 -0.021533189 -0.031318842 -212.43835 0 74700 -212.43835 -212.43835 -0.0018866062 0.00010134586 -0.0040226384 -0.001738526 -212.43835 0 74730 -212.43835 -212.43835 -0.001320214 -0.0041421288 0.0016526648 -0.0014711779 -212.43835 0 Loop time of 13.3659 on 1 procs for 411 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 = -212.438346599 -212.438353131 -212.438353131 Force two-norm initial, final = 0.0479476 1.49818e-05 Force max component initial, final = 0.0362992 1.2972e-05 Final line search alpha, max atom move = 1 1.2972e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.662 | 12.662 | 12.662 | 0.0 | 94.74 Neigh | 0.0058897 | 0.0058897 | 0.0058897 | 0.0 | 0.04 Comm | 0.17567 | 0.17567 | 0.17567 | 0.0 | 1.31 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.02128 | 0.02128 | 0.02128 | 0.0 | 0.16 Other | | 0.5006 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74730 -212.43485 -212.43485 1.4982971 -10.982251 7.5769065 7.9002359 -212.43485 0 74800 -212.43486 -212.43486 0.010303569 -0.0032850348 0.12259493 -0.088399185 -212.43486 0 74900 -212.43486 -212.43486 0.030980297 0.040110694 0.035019317 0.017810879 -212.43486 0 75000 -212.43486 -212.43486 0.00065309445 -0.0010682317 0.0028860909 0.00014142422 -212.43486 0 75100 -212.43486 -212.43486 -1.7441699e-05 -0.00016239486 0.00013790002 -2.7830252e-05 -212.43486 0 75200 -212.43486 -212.43486 -2.1389488e-08 1.1712988e-07 -8.7394665e-08 -9.3903683e-08 -212.43486 0 75218 -212.43486 -212.43486 6.5867789e-10 2.7465825e-09 3.2606246e-09 -4.0311734e-09 -212.43486 0 Loop time of 15.3555 on 1 procs for 488 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 = -212.434854946 -212.434861656 -212.434861656 Force two-norm initial, final = 0.0488591 2.92834e-11 Force max component initial, final = 0.0343918 1.26238e-11 Final line search alpha, max atom move = 1 1.26238e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.368 | 14.368 | 14.368 | 0.0 | 93.57 Neigh | 0.0865 | 0.0865 | 0.0865 | 0.0 | 0.56 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 0.87 Output | 0.016598 | 0.016598 | 0.016598 | 0.0 | 0.11 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.7496 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75218 -212.43146 -212.43146 1.4593077 -10.529322 7.2337557 7.6734898 -212.43146 0 75300 -212.43147 -212.43147 0.156097 0.26331968 0.19411602 0.010855298 -212.43147 0 75400 -212.43147 -212.43147 0.097238448 0.099870774 0.15802537 0.033819199 -212.43147 0 75500 -212.43147 -212.43147 0.053189715 -0.0060564047 0.073647704 0.091977846 -212.43147 0 75600 -212.43147 -212.43147 0.00032805763 5.5659526e-05 0.0011797735 -0.00025126013 -212.43147 0 75700 -212.43147 -212.43147 6.3566672e-06 -3.0519067e-05 4.9147602e-05 4.414666e-07 -212.43147 0 75800 -212.43147 -212.43147 1.6019633e-06 3.9869187e-07 1.4520698e-06 2.9551281e-06 -212.43147 0 75900 -212.43147 -212.43147 -1.3613256e-08 7.606516e-09 -3.4218804e-08 -1.4227479e-08 -212.43147 0 75927 -212.43147 -212.43147 -7.6732294e-11 1.2687472e-10 -5.6422868e-10 2.0715708e-10 -212.43147 0 Loop time of 21.7075 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.431464747 -212.431471032 -212.431471032 Force two-norm initial, final = 0.046963 8.70934e-12 Force max component initial, final = 0.0329737 2.17585e-12 Final line search alpha, max atom move = 1 2.17585e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.335 | 20.335 | 20.335 | 0.0 | 93.68 Neigh | 0.086456 | 0.086456 | 0.086456 | 0.0 | 0.40 Comm | 0.38222 | 0.38222 | 0.38222 | 0.0 | 1.76 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.01 Other | | 0.9016 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75927 -212.42819 -212.42819 2.1918594 -9.7154545 6.8874706 9.4035621 -212.42819 0 76000 -212.42819 -212.42819 0.26957911 -0.089864239 0.70056543 0.19803614 -212.42819 0 76100 -212.42819 -212.42819 0.033105415 0.2486871 -0.070266866 -0.079103989 -212.42819 0 76200 -212.42819 -212.42819 -0.069116328 -0.007590301 -0.017345237 -0.18241345 -212.42819 0 76300 -212.42819 -212.42819 0.00032737185 0.00068481682 -0.004477108 0.0047744068 -212.42819 0 76400 -212.42819 -212.42819 0.0008632876 0.0031027695 -0.001222931 0.00071002433 -212.42819 0 76500 -212.42819 -212.42819 3.3454576e-05 5.3827988e-05 -1.328034e-05 5.9816081e-05 -212.42819 0 76595 -212.42819 -212.42819 1.0536808e-07 1.0357218e-07 8.0444938e-08 1.3208713e-07 -212.42819 0 Loop time of 20.655 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.428187383 -212.428194561 -212.428194561 Force two-norm initial, final = 0.0477919 5.89293e-10 Force max component initial, final = 0.0304253 4.13643e-10 Final line search alpha, max atom move = 1 4.13643e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.312 | 19.312 | 19.312 | 0.0 | 93.50 Neigh | 0.094927 | 0.094927 | 0.094927 | 0.0 | 0.46 Comm | 0.27802 | 0.27802 | 0.27802 | 0.0 | 1.35 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.11 Other | | 0.9482 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 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 : 76595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76595 -212.42504 -212.42504 1.3574627 -9.5852668 6.5345326 7.1231223 -212.42504 0 76600 -212.42504 -212.42504 -1.4169182 -2.5173818 -0.34676113 -1.3866116 -212.42504 0 76700 -212.42504 -212.42504 -0.13779708 -0.21757387 -0.25535457 0.059537193 -212.42504 0 76800 -212.42504 -212.42504 -0.043459208 -0.077633876 -0.0042247126 -0.048519035 -212.42504 0 76900 -212.42504 -212.42504 -0.009496488 -0.042162725 0.031841629 -0.018168368 -212.42504 0 77000 -212.42504 -212.42504 7.0770519e-05 0.00053431274 -0.00072053598 0.0003985348 -212.42504 0 77100 -212.42504 -212.42504 0.0001202369 -0.00017191782 0.000298353 0.00023427553 -212.42504 0 77200 -212.42504 -212.42504 3.6870136e-06 4.1593834e-06 5.6101026e-06 1.2915546e-06 -212.42504 0 77288 -212.42504 -212.42504 1.4671872e-08 4.9000129e-09 3.7440125e-08 1.6754781e-09 -212.42504 0 Loop time of 21.2592 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.425038282 -212.425043663 -212.425043663 Force two-norm initial, final = 0.0429114 1.53731e-10 Force max component initial, final = 0.030018 1.17249e-10 Final line search alpha, max atom move = 1 1.17249e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.095 | 20.095 | 20.095 | 0.0 | 94.52 Neigh | 0.070117 | 0.070117 | 0.070117 | 0.0 | 0.33 Comm | 0.30373 | 0.30373 | 0.30373 | 0.0 | 1.43 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.01 Other | | 0.7886 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77288 -212.42202 -212.42202 0.52384219 -9.4002254 6.1333254 4.8384266 -212.42202 0 77300 -212.42202 -212.42202 -0.16885886 -0.067982141 -0.1491033 -0.28949114 -212.42202 0 77400 -212.42202 -212.42202 -0.014831631 -0.0062007742 -0.037331749 -0.00096236903 -212.42202 0 77500 -212.42202 -212.42202 -0.011486974 -0.032936403 -0.001703384 0.00017886565 -212.42202 0 77600 -212.42202 -212.42202 0.0014182872 -0.0030305643 -0.034316387 0.041601813 -212.42202 0 77700 -212.42202 -212.42202 -5.2626966e-06 0.00024167717 9.0405972e-05 -0.00034787123 -212.42202 0 77800 -212.42202 -212.42202 -1.5571163e-06 -1.8643747e-06 -1.9053302e-06 -9.0164389e-07 -212.42202 0 77900 -212.42202 -212.42202 -1.4322265e-08 -3.2048701e-09 -2.7993673e-08 -1.1768253e-08 -212.42202 0 78000 -212.42202 -212.42202 -1.8235531e-09 -2.0511534e-09 -1.8290832e-09 -1.5904228e-09 -212.42202 0 78067 -212.42202 -212.42202 2.0816581e-10 -2.8209583e-10 2.278265e-10 6.7876675e-10 -212.42202 0 Loop time of 23.8749 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.422018776 -212.422023186 -212.422023186 Force two-norm initial, final = 0.0385442 2.46762e-12 Force max component initial, final = 0.0294388 2.12568e-12 Final line search alpha, max atom move = 1 2.12568e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.283 | 22.283 | 22.283 | 0.0 | 93.33 Neigh | 0.008934 | 0.008934 | 0.008934 | 0.0 | 0.04 Comm | 0.49364 | 0.49364 | 0.49364 | 0.0 | 2.07 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.09 Modify | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.09 Other | | 1.047 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78067 -212.41915 -212.41915 0.44893137 -7.7938588 6.1409621 2.9996908 -212.41915 0 78100 -212.41916 -212.41916 -0.46110505 -0.23324565 -0.21637003 -0.93369948 -212.41916 0 78200 -212.41916 -212.41916 0.019184179 0.030686729 0.024757327 0.0021084808 -212.41916 0 78300 -212.41916 -212.41916 0.057109706 0.054669597 0.12586797 -0.0092084499 -212.41916 0 78400 -212.41916 -212.41916 -6.5431179e-05 -0.0042125405 0.0083635401 -0.0043472931 -212.41916 0 78500 -212.41916 -212.41916 -0.0019276291 -0.0022084716 -0.0016464219 -0.0019279937 -212.41916 0 78600 -212.41916 -212.41916 -1.3039865e-05 7.0318839e-05 -0.0001042238 -5.2146331e-06 -212.41916 0 78700 -212.41916 -212.41916 6.6966368e-05 3.7619766e-05 9.5356266e-05 6.7923071e-05 -212.41916 0 78800 -212.41916 -212.41916 1.2531041e-07 -3.0075224e-06 3.3957699e-06 -1.2316326e-08 -212.41916 0 78900 -212.41916 -212.41916 -5.3223842e-09 -1.2040761e-08 -6.2105409e-09 2.2841498e-09 -212.41916 0 79000 -212.41916 -212.41916 -8.5532921e-10 1.4141723e-09 -2.1549569e-09 -1.8252031e-09 -212.41916 0 79030 -212.41916 -212.41916 4.9482219e-10 1.9139951e-09 -6.387505e-10 2.0922194e-10 -212.41916 0 Loop time of 29.4539 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.41915313 -212.419156877 -212.419156877 Force two-norm initial, final = 0.0327883 7.2817e-12 Force max component initial, final = 0.0244082 5.9943e-12 Final line search alpha, max atom move = 1 5.9943e-12 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.698 | 27.698 | 27.698 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48349 | 0.48349 | 0.48349 | 0.0 | 1.64 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0022159 | 0.0022159 | 0.0022159 | 0.0 | 0.01 Other | | 1.27 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79030 -212.41644 -212.41644 1.1635026 -8.0986724 5.4555114 6.1336689 -212.41644 0 79100 -212.41644 -212.41644 -0.0082636266 -0.02068386 0.11967317 -0.12378019 -212.41644 0 79200 -212.41644 -212.41644 0.0099880358 -0.0028723954 -0.074120791 0.10695729 -212.41644 0 79300 -212.41644 -212.41644 0.003200659 0.0011556489 -0.017816606 0.026262934 -212.41644 0 79400 -212.41644 -212.41644 0.0012971173 0.0020221972 0.0020073527 -0.00013819784 -212.41644 0 79496 -212.41644 -212.41644 2.0971046e-06 8.7665105e-06 -4.696719e-06 2.2215225e-06 -212.41644 0 Loop time of 14.2039 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.416436748 -212.416440734 -212.416440734 Force two-norm initial, final = 0.0363614 1.26175e-07 Force max component initial, final = 0.0253629 2.74554e-08 Final line search alpha, max atom move = 0.5 1.37277e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.271 | 13.271 | 13.271 | 0.0 | 93.43 Neigh | 0.048634 | 0.048634 | 0.048634 | 0.0 | 0.34 Comm | 0.22817 | 0.22817 | 0.22817 | 0.0 | 1.61 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.01 Other | | 0.6548 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79496 -212.41388 -212.41388 1.0996976 -7.5738828 5.0899869 5.7829888 -212.41388 0 79500 -212.41388 -212.41388 1.516207 -3.1808348 1.5560364 6.1734193 -212.41388 0 79600 -212.41388 -212.41388 0.011808447 0.055372597 0.016467691 -0.036414947 -212.41388 0 79624 -212.41388 -212.41388 0.0014137461 0.0010608545 0.0031092239 7.1159937e-05 -212.41388 0 Loop time of 4.02869 on 1 procs for 128 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.413875021 -212.413878555 -212.413878555 Force two-norm initial, final = 0.0340695 1.79681e-05 Force max component initial, final = 0.0237196 9.7372e-06 Final line search alpha, max atom move = 1 9.7372e-06 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6869 | 3.6869 | 3.6869 | 0.0 | 91.52 Neigh | 0.0862 | 0.0862 | 0.0862 | 0.0 | 2.14 Comm | 0.1123 | 0.1123 | 0.1123 | 0.0 | 2.79 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Other | | 0.1429 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79624 -212.41147 -212.41147 1.0341829 -7.0382197 4.7245796 5.4161887 -212.41147 0 79700 -212.41148 -212.41148 0.27363542 0.40449338 0.33310304 0.083309844 -212.41148 0 79800 -212.41148 -212.41148 0.01651679 0.02081479 0.019348583 0.0093869953 -212.41148 0 79900 -212.41148 -212.41148 0.0035321546 0.0048186235 0.0050670785 0.00071076185 -212.41148 0 80000 -212.41148 -212.41148 0.00016775769 -0.00055058402 -0.00036250029 0.0014163574 -212.41148 0 80017 -212.41148 -212.41148 -3.1585837e-06 -0.00011521149 0.00012142869 -1.5692949e-05 -212.41148 0 Loop time of 12.0805 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 = -212.411474235 -212.411477335 -212.411477335 Force two-norm initial, final = 0.0317266 7.54299e-07 Force max component initial, final = 0.0220421 3.80283e-07 Final line search alpha, max atom move = 1 3.80283e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.485 | 11.485 | 11.485 | 0.0 | 95.07 Neigh | 0.0058529 | 0.0058529 | 0.0058529 | 0.0 | 0.05 Comm | 0.0923 | 0.0923 | 0.0923 | 0.0 | 0.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.01 Other | | 0.4965 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 80017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80017 -212.40924 -212.40924 0.96295529 -6.4957309 4.3503343 5.0342625 -212.40924 0 80100 -212.40924 -212.40924 0.0026694114 -0.0037875429 -0.022095313 0.03389109 -212.40924 0 80200 -212.40924 -212.40924 0.0011922194 0.0020899364 0.0010552961 0.00043142569 -212.40924 0 80300 -212.40924 -212.40924 6.9612016e-05 5.384352e-05 4.9782404e-05 0.00010521012 -212.40924 0 80400 -212.40924 -212.40924 -5.5950409e-08 2.0573064e-07 -4.8670235e-08 -3.2491163e-07 -212.40924 0 80500 -212.40924 -212.40924 -2.9702151e-09 -4.2076644e-09 -4.9044842e-10 -4.2125326e-09 -212.40924 0 80600 -212.40924 -212.40924 1.8770303e-09 6.0360134e-09 -2.1133998e-09 1.7084773e-09 -212.40924 0 80606 -212.40924 -212.40924 4.982388e-10 -2.8422887e-09 4.0735776e-09 2.6342748e-10 -212.40924 0 Loop time of 18.1063 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 = -212.409240849 -212.409243523 -212.409243523 Force two-norm initial, final = 0.0293298 1.60803e-11 Force max component initial, final = 0.0203433 1.27575e-11 Final line search alpha, max atom move = 1 1.27575e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.901 | 16.901 | 16.901 | 0.0 | 93.34 Neigh | 0.0088725 | 0.0088725 | 0.0088725 | 0.0 | 0.05 Comm | 0.24649 | 0.24649 | 0.24649 | 0.0 | 1.36 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.12 Other | | 0.9281 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 80606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80606 -212.40719 -212.40719 1.6642319 -4.735619 3.976481 5.7518338 -212.40719 0 80700 -212.40719 -212.40719 -0.051783389 0.0052387159 -0.11524537 -0.045343515 -212.40719 0 80800 -212.40719 -212.40719 -0.00021220829 -0.0017355762 0.0010866635 1.2287867e-05 -212.40719 0 80892 -212.40719 -212.40719 -8.0593514e-06 -5.1816126e-06 -9.7056749e-06 -9.2907666e-06 -212.40719 0 Loop time of 8.7991 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.407185809 -212.407188386 -212.407188386 Force two-norm initial, final = 0.0266522 4.96741e-08 Force max component initial, final = 0.0180137 3.03963e-08 Final line search alpha, max atom move = 1 3.03963e-08 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2964 | 8.2964 | 8.2964 | 0.0 | 94.29 Neigh | 0.0029368 | 0.0029368 | 0.0029368 | 0.0 | 0.03 Comm | 0.17719 | 0.17719 | 0.17719 | 0.0 | 2.01 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.01 Other | | 0.3219 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80892 -212.40531 -212.40531 0.80630397 -5.3954038 3.5999881 4.2143277 -212.40531 0 80900 -212.40531 -212.40531 1.587274 0.23754014 1.1862295 3.3380522 -212.40531 0 81000 -212.40532 -212.40532 -0.0081363342 -0.0018004066 -0.057426682 0.034818086 -212.40532 0 81100 -212.40532 -212.40532 -8.5963841e-05 -0.00021855953 0.00040681879 -0.00044615078 -212.40532 0 81200 -212.40532 -212.40532 -8.0769867e-06 -7.3253099e-05 2.4575622e-05 2.4446517e-05 -212.40532 0 81300 -212.40532 -212.40532 3.3155151e-06 5.9833287e-06 5.0769214e-06 -1.113705e-06 -212.40532 0 81400 -212.40532 -212.40532 -2.6523169e-09 -1.1843071e-09 -2.6936108e-09 -4.0790329e-09 -212.40532 0 81500 -212.40532 -212.40532 8.7615191e-12 2.0342306e-10 -4.0336521e-10 2.2622671e-10 -212.40532 0 81531 -212.40532 -212.40532 -6.7667178e-11 -2.8968e-10 -3.6399893e-11 1.2307836e-10 -212.40532 0 Loop time of 19.526 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.405313389 -212.40531528 -212.40531528 Force two-norm initial, final = 0.0244035 1.21853e-12 Force max component initial, final = 0.0168976 9.07257e-13 Final line search alpha, max atom move = 1 9.07257e-13 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.398 | 18.398 | 18.398 | 0.0 | 94.22 Neigh | 0.0059719 | 0.0059719 | 0.0059719 | 0.0 | 0.03 Comm | 0.22587 | 0.22587 | 0.22587 | 0.0 | 1.16 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.01 Other | | 0.8948 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81531 -212.40363 -212.40363 1.5072824 -2.6686693 3.2684226 3.922094 -212.40363 0 81600 -212.40363 -212.40363 -0.011239242 0.064016579 -0.0075212291 -0.090213075 -212.40363 0 81700 -212.40363 -212.40363 -0.0028163382 -0.014034821 -0.0055548355 0.011140642 -212.40363 0 81800 -212.40363 -212.40363 0.0043333213 -0.0069454313 0.011274978 0.0086704168 -212.40363 0 81900 -212.40363 -212.40363 6.6404946e-08 -4.0131143e-06 -5.0724045e-06 9.2847336e-06 -212.40363 0 82000 -212.40363 -212.40363 1.2086337e-09 1.5145538e-09 -1.5741405e-09 3.6854879e-09 -212.40363 0 82099 -212.40363 -212.40363 3.7427109e-09 1.173523e-08 -3.5101974e-09 3.0031003e-09 -212.40363 0 Loop time of 17.281 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 = -212.403625298 -212.403626812 -212.403626812 Force two-norm initial, final = 0.0182482 4.01095e-11 Force max component initial, final = 0.0122835 3.67539e-11 Final line search alpha, max atom move = 1 3.67539e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.233 | 16.233 | 16.233 | 0.0 | 93.93 Neigh | 0.039537 | 0.039537 | 0.039537 | 0.0 | 0.23 Comm | 0.28029 | 0.28029 | 0.28029 | 0.0 | 1.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.017577 | 0.017577 | 0.017577 | 0.0 | 0.10 Other | | 0.7109 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82099 -212.40213 -212.40213 0.63815137 -4.2907463 2.8415375 3.363663 -212.40213 0 82100 -212.40214 -212.40214 -0.66785738 -0.73521981 0.054283432 -1.3226357 -212.40214 0 82200 -212.40214 -212.40214 -0.0070565956 0.002536097 -0.0054148716 -0.018291012 -212.40214 0 82300 -212.40214 -212.40214 -0.0035390944 4.0498563e-05 -0.01364193 0.0029841479 -212.40214 0 82400 -212.40214 -212.40214 -0.0041898449 -0.0075066857 -0.0027139265 -0.0023489226 -212.40214 0 82500 -212.40214 -212.40214 3.7073114e-06 7.7290353e-06 6.4183639e-06 -3.0254649e-06 -212.40214 0 82546 -212.40214 -212.40214 2.2516845e-08 -3.5797219e-10 3.8543461e-08 2.9365045e-08 -212.40214 0 Loop time of 13.7693 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.402134993 -212.402136218 -212.402136218 Force two-norm initial, final = 0.0194013 1.66436e-09 Force max component initial, final = 0.0134382 3.25599e-10 Final line search alpha, max atom move = 0.5 1.628e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 95.49 Neigh | 0.005852 | 0.005852 | 0.005852 | 0.0 | 0.04 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.82 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.01 Other | | 0.5019 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82546 -212.40084 -212.40084 0.94318273 -2.8042321 2.4604548 3.1733254 -212.40084 0 82600 -212.40084 -212.40084 0.0044595569 0.022607408 -0.030746883 0.021518146 -212.40084 0 82700 -212.40084 -212.40084 0.025679325 0.046208433 0.0044097215 0.02641982 -212.40084 0 82800 -212.40084 -212.40084 -0.008163738 -0.0086224601 -0.0026189208 -0.013249833 -212.40084 0 82900 -212.40084 -212.40084 -9.459606e-06 -3.4815356e-07 -1.2767701e-05 -1.5262964e-05 -212.40084 0 82967 -212.40084 -212.40084 -1.307866e-08 2.5192311e-06 -2.7156932e-06 1.5722612e-07 -212.40084 0 Loop time of 12.9297 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.400839923 -212.400840885 -212.400840885 Force two-norm initial, final = 0.0154849 2.89059e-08 Force max component initial, final = 0.00993856 8.50527e-09 Final line search alpha, max atom move = 0.5 4.25264e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.218 | 12.218 | 12.218 | 0.0 | 94.49 Neigh | 0.023369 | 0.023369 | 0.023369 | 0.0 | 0.18 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 1.17 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.01 Other | | 0.5361 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82967 -212.39975 -212.39975 0.85312258 -2.7832006 1.8919966 3.4505717 -212.39975 0 83000 -212.39975 -212.39975 -0.20462376 -0.15342132 -0.091725632 -0.36872432 -212.39975 0 83100 -212.39975 -212.39975 -0.024322586 -0.033824653 -0.046177624 0.0070345189 -212.39975 0 83200 -212.39975 -212.39975 -0.0010371107 -0.0016342546 0.0021319833 -0.0036090607 -212.39975 0 83256 -212.39975 -212.39975 6.386243e-05 0.00020600208 0.0004110864 -0.00042550118 -212.39975 0 Loop time of 8.8532 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399747041 -212.399748173 -212.399748173 Force two-norm initial, final = 0.0152024 5.56515e-06 Force max component initial, final = 0.0108069 1.42983e-06 Final line search alpha, max atom move = 1 1.42983e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3775 | 8.3775 | 8.3775 | 0.0 | 94.63 Neigh | 0.0028911 | 0.0028911 | 0.0028911 | 0.0 | 0.03 Comm | 0.13729 | 0.13729 | 0.13729 | 0.0 | 1.55 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.24 Other | | 0.3144 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 83256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83256 -212.39886 -212.39886 1.1476435 -0.41181689 1.7395329 2.1152144 -212.39886 0 83300 -212.39886 -212.39886 0.025902178 -0.057630798 0.042445642 0.09289169 -212.39886 0 83400 -212.39886 -212.39886 -0.0026945758 -0.0074472513 -0.0011521796 0.00051570357 -212.39886 0 83500 -212.39886 -212.39886 -0.0080597405 -0.017692687 -0.0032823353 -0.0032041995 -212.39886 0 83544 -212.39886 -212.39886 -0.00025734515 -0.00031119794 -0.00012944196 -0.00033139556 -212.39886 0 Loop time of 8.77593 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.398863119 -212.398863623 -212.398863623 Force two-norm initial, final = 0.00882247 1.96222e-06 Force max component initial, final = 0.00662472 1.03791e-06 Final line search alpha, max atom move = 1 1.03791e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1741 | 8.1741 | 8.1741 | 0.0 | 93.14 Neigh | 0.039679 | 0.039679 | 0.039679 | 0.0 | 0.45 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 1.60 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.01 Other | | 0.4206 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 83544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83544 -212.39818 -212.39818 0.27977149 -1.9988513 1.3079893 1.5301765 -212.39818 0 83600 -212.39818 -212.39818 -0.14543566 -0.1802557 -0.092058519 -0.16399276 -212.39818 0 83678 -212.39818 -212.39818 -0.0089471179 -0.0073455318 -0.0074684428 -0.012027379 -212.39818 0 Loop time of 4.09247 on 1 procs for 134 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39818231 -212.398182618 -212.398182618 Force two-norm initial, final = 0.00896724 6.08606e-05 Force max component initial, final = 0.00626033 3.76692e-05 Final line search alpha, max atom move = 1 3.76692e-05 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8108 | 3.8108 | 3.8108 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 2.54 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Other | | 0.1772 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83678 -212.3977 -212.3977 0.18651915 -1.4136565 0.91583745 1.0573765 -212.3977 0 83700 -212.3977 -212.3977 0.045515281 0.13533119 0.23625858 -0.23504393 -212.3977 0 83800 -212.3977 -212.3977 0.001037512 0.00044661824 0.00096623678 0.001699681 -212.3977 0 83875 -212.3977 -212.3977 -0.00013644386 -0.00014964597 -0.00019043499 -6.9250613e-05 -212.3977 0 Loop time of 5.96267 on 1 procs for 197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397702577 -212.397702761 -212.397702761 Force two-norm initial, final = 0.0062984 1.66292e-06 Force max component initial, final = 0.00442753 5.96435e-07 Final line search alpha, max atom move = 1 5.96435e-07 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6463 | 5.6463 | 5.6463 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 1.89 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Other | | 0.2029 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83875 -212.39743 -212.39743 0.11022405 -0.81260426 0.53786835 0.60540807 -212.39743 0 83900 -212.39743 -212.39743 -0.011378342 0.0024822045 -0.026708282 -0.0099089487 -212.39743 0 84000 -212.39743 -212.39743 -0.00021407354 -0.0022739131 0.00010023374 0.0015314588 -212.39743 0 84012 -212.39743 -212.39743 -7.8716055e-05 -6.7902692e-05 -4.4309099e-05 -0.00012393637 -212.39743 0 Loop time of 4.19167 on 1 procs for 137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397425187 -212.397425287 -212.397425287 Force two-norm initial, final = 0.00366264 8.04056e-07 Force max component initial, final = 0.00254505 3.88165e-07 Final line search alpha, max atom move = 1 3.88165e-07 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9907 | 3.9907 | 3.9907 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 0.74 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Other | | 0.1695 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84012 -212.39736 -212.39736 -0.37266376 -1.1483894 0.15254344 -0.12214536 -212.39736 0 84100 -212.39736 -212.39736 0.0036583837 -0.005650261 -0.012926989 0.029552402 -212.39736 0 84200 -212.39736 -212.39736 -0.0067583976 -0.025877319 -0.0066943078 0.012296435 -212.39736 0 84300 -212.39736 -212.39736 0.0090937736 0.019272612 0.005692956 0.0023157529 -212.39736 0 84400 -212.39736 -212.39736 -9.7256295e-06 -1.8470197e-05 2.2353878e-05 -3.306057e-05 -212.39736 0 84500 -212.39736 -212.39736 -6.1694987e-07 5.0548629e-07 -1.7968828e-06 -5.5945314e-07 -212.39736 0 84600 -212.39736 -212.39736 1.0309814e-08 1.0990527e-08 1.043023e-08 9.508684e-09 -212.39736 0 84700 -212.39736 -212.39736 -8.0720846e-10 -2.9191003e-09 4.4261519e-09 -3.928677e-09 -212.39736 0 84800 -212.39736 -212.39736 -3.6162214e-10 -6.8855807e-10 -6.7756318e-10 2.8125482e-10 -212.39736 0 84899 -212.39736 -212.39736 6.4154024e-10 4.1696703e-10 3.3125222e-11 1.4745285e-09 -212.39736 0 Loop time of 27.004 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397358107 -212.397358524 -212.397358524 Force two-norm initial, final = 0.00374182 4.84266e-12 Force max component initial, final = 0.00359672 4.61817e-12 Final line search alpha, max atom move = 1 4.61817e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.401 | 25.401 | 25.401 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37844 | 0.37844 | 0.37844 | 0.0 | 1.40 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.08 Other | | 1.202 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84899 -212.39752 -212.39752 -0.48122236 1.1935702 -1.3955863 -1.241651 -212.39752 0 84900 -212.39752 -212.39752 0.400784 0.62248467 0.088729964 0.49113737 -212.39752 0 85000 -212.39752 -212.39752 -0.03997028 -0.073698046 -0.029181315 -0.017031478 -212.39752 0 85100 -212.39752 -212.39752 -0.038810686 -0.0041812031 -0.052506354 -0.059744501 -212.39752 0 85200 -212.39752 -212.39752 -0.0021654638 -0.0035804596 -0.0022504291 -0.00066550282 -212.39752 0 85300 -212.39752 -212.39752 -1.0568347e-05 -0.00079420253 0.001240608 -0.0004781105 -212.39752 0 85364 -212.39752 -212.39752 1.4249782e-05 0.00052551322 -0.00019673936 -0.00028602451 -212.39752 0 Loop time of 14.2231 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 = -212.397515926 -212.39751621 -212.39751621 Force two-norm initial, final = 0.00699362 2.72589e-06 Force max component initial, final = 0.00437093 1.64588e-06 Final line search alpha, max atom move = 1 1.64588e-06 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.46 | 13.46 | 13.46 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.80 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.01 Other | | 0.6479 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85364 -212.39788 -212.39788 -0.17825865 0.92425086 -0.62243424 -0.83659258 -212.39788 0 85400 -212.39788 -212.39788 -0.0025677067 0.039287433 -0.013744701 -0.033245852 -212.39788 0 85500 -212.39788 -212.39788 -0.0054404805 -0.0063180486 -0.0052591446 -0.0047442484 -212.39788 0 85600 -212.39788 -212.39788 -0.00011485394 -0.00013227781 -0.00016698335 -4.5300665e-05 -212.39788 0 85700 -212.39788 -212.39788 -1.3286683e-05 -2.0333486e-05 -1.228682e-05 -7.2397441e-06 -212.39788 0 85800 -212.39788 -212.39788 -2.9551451e-09 -3.7279411e-09 -3.809593e-09 -1.3279013e-09 -212.39788 0 85882 -212.39788 -212.39788 1.8898743e-09 1.567794e-08 -4.520083e-09 -5.4882344e-09 -212.39788 0 Loop time of 15.8533 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 = -212.397877877 -212.397877997 -212.397877997 Force two-norm initial, final = 0.00442847 6.29753e-11 Force max component initial, final = 0.00289471 4.91024e-11 Final line search alpha, max atom move = 1 4.91024e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.014 | 15.014 | 15.014 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.21 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.01 Other | | 0.6469 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 85882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85882 -212.39844 -212.39844 -0.26323681 1.5170445 -1.0071968 -1.2995582 -212.39844 0 85900 -212.39844 -212.39844 0.029962842 0.014936548 0.037455264 0.037496714 -212.39844 0 86000 -212.39844 -212.39844 0.00095186383 0.0017837531 0.00069124056 0.00038059783 -212.39844 0 86100 -212.39844 -212.39844 -2.592409e-05 -4.0387271e-05 -4.2019993e-05 4.6349944e-06 -212.39844 0 86200 -212.39844 -212.39844 8.3350286e-07 1.5769918e-06 9.5264225e-07 -2.9125507e-08 -212.39844 0 86206 -212.39844 -212.39844 8.9898878e-06 7.7795423e-06 1.0102777e-05 9.0873437e-06 -212.39844 0 Loop time of 9.92413 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 = -212.398441815 -212.398442029 -212.398442029 Force two-norm initial, final = 0.00707685 4.98249e-08 Force max component initial, final = 0.00475131 3.16415e-08 Final line search alpha, max atom move = 1 3.16415e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2123 | 9.2123 | 9.2123 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29068 | 0.29068 | 0.29068 | 0.0 | 2.93 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.01 Other | | 0.4202 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 86206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86206 -212.39921 -212.39921 -0.34757763 2.1084331 -1.3915499 -1.7596161 -212.39921 0 86300 -212.39921 -212.39921 0.0020763113 0.0010115592 0.0008348111 0.0043825635 -212.39921 0 86400 -212.39921 -212.39921 -0.0027763106 -0.0020107394 -0.0040642138 -0.0022539784 -212.39921 0 86439 -212.39921 -212.39921 0.0003010108 0.00025675259 0.00050790183 0.00013837797 -212.39921 0 Loop time of 7.11768 on 1 procs for 233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.399206635 -212.399206986 -212.399206986 Force two-norm initial, final = 0.00972529 1.90419e-06 Force max component initial, final = 0.0066035 1.59073e-06 Final line search alpha, max atom move = 1 1.59073e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5756 | 6.5756 | 6.5756 | 0.0 | 92.38 Neigh | 0.023287 | 0.023287 | 0.023287 | 0.0 | 0.33 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 1.63 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.29 Other | | 0.382 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 86439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86439 -212.40018 -212.40018 -1.2168402 0.51463992 -1.821483 -2.3436775 -212.40018 0 86500 -212.40018 -212.40018 -0.0016034492 0.0047449708 -0.0073598466 -0.0021954717 -212.40018 0 86600 -212.40018 -212.40018 -0.001987887 -0.0010227376 -0.003700824 -0.0012400993 -212.40018 0 86700 -212.40018 -212.40018 2.1054947e-06 -5.8060201e-08 4.3874846e-06 1.9870597e-06 -212.40018 0 86800 -212.40018 -212.40018 -4.246123e-08 -2.1950617e-07 2.6972885e-07 -1.7760636e-07 -212.40018 0 86900 -212.40018 -212.40018 -7.4329279e-09 -1.8702258e-08 -2.1369474e-08 1.7772948e-08 -212.40018 0 87000 -212.40018 -212.40018 -1.3414129e-09 -5.6812091e-10 -9.8175556e-10 -2.4743622e-09 -212.40018 0 87100 -212.40018 -212.40018 5.5439895e-10 1.2945066e-10 9.8537333e-10 5.4837286e-10 -212.40018 0 87157 -212.40018 -212.40018 1.2342531e-09 1.2258902e-09 8.394239e-10 1.6374452e-09 -212.40018 0 Loop time of 21.9224 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.400176759 -212.400177315 -212.400177315 Force two-norm initial, final = 0.00958135 6.9527e-12 Force max component initial, final = 0.00734026 5.12837e-12 Final line search alpha, max atom move = 1 5.12837e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.601 | 20.601 | 20.601 | 0.0 | 93.97 Neigh | 0.0029547 | 0.0029547 | 0.0029547 | 0.0 | 0.01 Comm | 0.34604 | 0.34604 | 0.34604 | 0.0 | 1.58 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.01 Other | | 0.9703 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 87157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87157 -212.40135 -212.40135 0.25064041 3.4106157 -1.9738499 -0.6848446 -212.40135 0 87200 -212.40135 -212.40135 0.016640554 0.09814979 -0.035279472 -0.012948656 -212.40135 0 87300 -212.40135 -212.40135 0.0039357202 -0.0044245709 0.0067726935 0.0094590379 -212.40135 0 87400 -212.40135 -212.40135 0.0031335302 0.001878165 0.0080822289 -0.00055980329 -212.40135 0 87500 -212.40135 -212.40135 -8.8558422e-06 -5.2814492e-05 -0.00023772399 0.00026397095 -212.40135 0 87600 -212.40135 -212.40135 -1.3785923e-08 -2.1719559e-08 -1.6675358e-08 -2.9628523e-09 -212.40135 0 87700 -212.40135 -212.40135 -2.7734924e-08 -2.6094619e-08 -5.3711815e-08 -3.3983394e-09 -212.40135 0 87800 -212.40135 -212.40135 -1.9698978e-10 -2.599894e-10 4.9696187e-10 -8.2794182e-10 -212.40135 0 87900 -212.40135 -212.40135 -5.0861165e-10 -2.1525108e-10 -1.8793068e-09 5.6872299e-10 -212.40135 0 87955 -212.40135 -212.40135 3.6553748e-10 -2.5345983e-10 1.3048649e-09 4.5207338e-11 -212.40135 0 Loop time of 24.4231 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 = -212.401351157 -212.401351782 -212.401351782 Force two-norm initial, final = 0.0126406 4.23727e-12 Force max component initial, final = 0.0106818 4.08677e-12 Final line search alpha, max atom move = 1 4.08677e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.109 | 23.109 | 23.109 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29095 | 0.29095 | 0.29095 | 0.0 | 1.19 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.09 Other | | 1.001 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87955 -212.40272 -212.40272 -1.0041444 2.9026186 -2.540318 -3.3747338 -212.40272 0 88000 -212.40272 -212.40272 0.023682262 -0.043401659 0.07849787 0.035950575 -212.40272 0 88100 -212.40272 -212.40272 0.0019049596 0.004640857 -0.00069839846 0.0017724201 -212.40272 0 88140 -212.40272 -212.40272 0.00016664858 0.0014778142 0.00028827398 -0.0012661424 -212.40272 0 Loop time of 5.69628 on 1 procs for 185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.402723435 -212.40272447 -212.40272447 Force two-norm initial, final = 0.0161983 8.86377e-06 Force max component initial, final = 0.0105694 4.62832e-06 Final line search alpha, max atom move = 1 4.62832e-06 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4245 | 5.4245 | 5.4245 | 0.0 | 95.23 Neigh | 0.039754 | 0.039754 | 0.039754 | 0.0 | 0.70 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 1.90 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.01 Other | | 0.1231 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 88140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88140 -212.40429 -212.40429 -1.4764864 2.2264544 -2.9664455 -3.6894681 -212.40429 0 88200 -212.40429 -212.40429 -0.020998973 -0.12510755 -0.21591919 0.27802982 -212.40429 0 88300 -212.40429 -212.40429 -0.024629077 -0.0225357 -0.04859251 -0.00275902 -212.40429 0 88400 -212.40429 -212.40429 8.1634406e-05 -7.6621731e-05 -0.00050930616 0.00083083111 -212.40429 0 88500 -212.40429 -212.40429 4.7606819e-08 -5.9734958e-07 6.7542797e-07 6.4742063e-08 -212.40429 0 88556 -212.40429 -212.40429 -3.9480456e-09 -8.7347486e-08 1.0054593e-07 -2.504258e-08 -212.40429 0 Loop time of 12.8038 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.404289376 -212.404290656 -212.404290656 Force two-norm initial, final = 0.0165741 5.44595e-09 Force max component initial, final = 0.0115551 1.10169e-09 Final line search alpha, max atom move = 0.5 5.50844e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.959 | 11.959 | 11.959 | 0.0 | 93.41 Neigh | 0.026401 | 0.026401 | 0.026401 | 0.0 | 0.21 Comm | 0.21255 | 0.21255 | 0.21255 | 0.0 | 1.66 Output | 0.016488 | 0.016488 | 0.016488 | 0.0 | 0.13 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.01 Other | | 0.588 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88556 -212.40605 -212.40605 -0.78710699 4.9275292 -3.2995187 -3.9893316 -212.40605 0 88600 -212.40605 -212.40605 0.33731133 0.24387085 0.61129152 0.15677162 -212.40605 0 88700 -212.40605 -212.40605 -0.015866654 -0.0036216928 -0.022649987 -0.021328282 -212.40605 0 88800 -212.40605 -212.40605 3.0956001e-05 -0.0022675641 0.00067106658 0.0016893656 -212.40605 0 88888 -212.40605 -212.40605 -0.00010937032 0.00070343458 -0.00069718548 -0.00033436007 -212.40605 0 Loop time of 10.2238 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.406052683 -212.406054311 -212.406054311 Force two-norm initial, final = 0.0225482 3.33807e-06 Force max component initial, final = 0.0154324 2.20302e-06 Final line search alpha, max atom move = 1 2.20302e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5847 | 9.5847 | 9.5847 | 0.0 | 93.75 Neigh | 0.083394 | 0.083394 | 0.083394 | 0.0 | 0.82 Comm | 0.22224 | 0.22224 | 0.22224 | 0.0 | 2.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.01 Other | | 0.3327 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 88888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88888 -212.408 -212.408 -1.2531016 4.883984 -3.6765709 -4.9667179 -212.408 0 88900 -212.408 -212.408 -0.92830907 -0.9098053 -2.4184544 0.5433325 -212.408 0 89000 -212.408 -212.408 -0.038710121 0.10229257 0.043799774 -0.26222271 -212.408 0 89100 -212.408 -212.408 -0.020896006 -0.030395587 -0.033846265 0.0015538333 -212.408 0 89200 -212.408 -212.408 -0.027877593 0.014010737 -0.034485671 -0.063157844 -212.408 0 89300 -212.408 -212.408 0.00077043889 -0.0010208786 0.0014418647 0.0018903306 -212.408 0 89400 -212.408 -212.408 -3.5053658e-06 0.00087377512 -0.00060915416 -0.00027513706 -212.408 0 89500 -212.408 -212.408 -3.9042624e-06 -1.4626838e-05 -3.2159021e-06 6.129953e-06 -212.408 0 89600 -212.408 -212.408 4.098809e-07 -6.2712045e-07 2.4429172e-06 -5.8615405e-07 -212.408 0 89692 -212.408 -212.408 3.8476547e-09 -2.1842389e-07 2.2745455e-07 2.5123014e-09 -212.408 0 Loop time of 24.7135 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 = -212.407998598 -212.408000988 -212.408000988 Force two-norm initial, final = 0.0248563 9.9114e-10 Force max component initial, final = 0.0155551 7.12359e-10 Final line search alpha, max atom move = 1 7.12359e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.194 | 23.194 | 23.194 | 0.0 | 93.85 Neigh | 0.068924 | 0.068924 | 0.068924 | 0.0 | 0.28 Comm | 0.41792 | 0.41792 | 0.41792 | 0.0 | 1.69 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.01 Other | | 1.031 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 89692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89692 -212.41013 -212.41013 -1.3379599 5.4310302 -4.0545259 -5.3903838 -212.41013 0 89700 -212.41013 -212.41013 -0.5347679 -1.0718952 -0.30861577 -0.22379273 -212.41013 0 89800 -212.41014 -212.41014 -0.10826369 -0.017364965 -0.23814263 -0.069283476 -212.41014 0 89900 -212.41014 -212.41014 0.003953522 0.012338528 -0.0035072463 0.0030292837 -212.41014 0 90000 -212.41014 -212.41014 -0.00053314579 0.0085198886 -0.0097655729 -0.0003537531 -212.41014 0 90100 -212.41014 -212.41014 -0.00010605766 -0.00018797012 -0.00018817706 5.7974198e-05 -212.41014 0 90194 -212.41014 -212.41014 1.2086479e-09 5.2866856e-09 7.2025086e-10 -2.3809928e-09 -212.41014 0 Loop time of 15.3304 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 = -212.410132863 -212.410135386 -212.410135386 Force two-norm initial, final = 0.027318 3.02392e-10 Force max component initial, final = 0.017009 8.26128e-11 Final line search alpha, max atom move = 1 8.26128e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 94.54 Neigh | 0.00597 | 0.00597 | 0.00597 | 0.0 | 0.04 Comm | 0.19851 | 0.19851 | 0.19851 | 0.0 | 1.29 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.14 Other | | 0.611 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 90194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90194 -212.41244 -212.41244 -1.0207196 6.5865267 -4.4268462 -5.2218393 -212.41244 0 90200 -212.41244 -212.41244 -0.11907127 0.10187438 -0.17047568 -0.28861252 -212.41244 0 90300 -212.41244 -212.41244 0.11364874 0.1232357 0.28490252 -0.067191987 -212.41244 0 90400 -212.41244 -212.41244 -0.00081732672 0.0079183567 0.00092275434 -0.011293091 -212.41244 0 90500 -212.41244 -212.41244 -0.0049379391 0.002691557 -0.0055890624 -0.011916312 -212.41244 0 90600 -212.41244 -212.41244 -3.2092998e-05 0.00064818569 -0.00074413742 -3.2726409e-07 -212.41244 0 90660 -212.41244 -212.41244 8.0211255e-06 -1.6416686e-06 2.2441348e-05 3.2636974e-06 -212.41244 0 Loop time of 14.2177 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.41243993 -212.412442713 -212.412442713 Force two-norm initial, final = 0.029961 1.37292e-07 Force max component initial, final = 0.0206277 7.02825e-08 Final line search alpha, max atom move = 1 7.02825e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.384 | 13.384 | 13.384 | 0.0 | 94.14 Neigh | 0.0058808 | 0.0058808 | 0.0058808 | 0.0 | 0.04 Comm | 0.15465 | 0.15465 | 0.15465 | 0.0 | 1.09 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.021373 | 0.021373 | 0.021373 | 0.0 | 0.15 Other | | 0.6514 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90660 -212.41491 -212.41491 -1.0896839 7.1266812 -4.7962322 -5.5995009 -212.41491 0 90700 -212.41492 -212.41492 -0.020333406 -0.16413916 -0.12412169 0.22726063 -212.41492 0 90800 -212.41492 -212.41492 -0.085910264 -0.0075379235 -0.06251946 -0.18767341 -212.41492 0 90900 -212.41492 -212.41492 0.069967523 0.090930398 0.11923353 -0.00026136097 -212.41492 0 91000 -212.41492 -212.41492 -0.037556528 -0.031975905 -0.054260444 -0.026433236 -212.41492 0 91100 -212.41492 -212.41492 1.5400597e-05 4.6282228e-06 1.387892e-05 2.7694649e-05 -212.41492 0 91200 -212.41492 -212.41492 2.9291119e-07 7.2506526e-07 5.3749508e-07 -3.8382677e-07 -212.41492 0 91300 -212.41492 -212.41492 1.561063e-06 9.3234341e-07 1.1447571e-06 2.6060885e-06 -212.41492 0 91400 -212.41492 -212.41492 -5.1947858e-06 -4.9615001e-06 -3.6206312e-06 -7.002226e-06 -212.41492 0 91500 -212.41492 -212.41492 -6.0904885e-08 1.4486399e-07 -7.9381502e-08 -2.4819714e-07 -212.41492 0 91600 -212.41492 -212.41492 -2.8263403e-09 -7.9585551e-11 -6.3805617e-09 -2.0188738e-09 -212.41492 0 91700 -212.41492 -212.41492 -7.757679e-10 -5.7385678e-10 6.2283185e-10 -2.3762788e-09 -212.41492 0 91800 -212.41492 -212.41492 -1.7646074e-10 -2.4265489e-10 1.3030686e-09 -1.5897959e-09 -212.41492 0 91863 -212.41492 -212.41492 7.6507379e-10 6.2092735e-10 2.8838552e-10 1.3859085e-09 -212.41492 0 Loop time of 36.6317 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.414913163 -212.414916374 -212.414916374 Force two-norm initial, final = 0.032337 6.77426e-12 Force max component initial, final = 0.0223192 4.34039e-12 Final line search alpha, max atom move = 1 4.34039e-12 Iterations, force evaluations = 1203 2405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.453 | 34.453 | 34.453 | 0.0 | 94.05 Neigh | 0.083299 | 0.083299 | 0.083299 | 0.0 | 0.23 Comm | 0.60283 | 0.60283 | 0.60283 | 0.0 | 1.65 Output | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.00 Modify | 0.00296 | 0.00296 | 0.00296 | 0.0 | 0.01 Other | | 1.489 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91863 -212.41755 -212.41755 -1.1557283 7.657566 -5.162818 -5.961933 -212.41755 0 91900 -212.41755 -212.41755 0.17491137 0.49166877 -0.028714871 0.061780209 -212.41755 0 92000 -212.41755 -212.41755 0.0039606194 0.039362222 -0.0058822114 -0.021598153 -212.41755 0 92100 -212.41755 -212.41755 -0.00097045591 0.0024805671 -0.0014231189 -0.003968816 -212.41755 0 92186 -212.41755 -212.41755 -8.2084719e-06 -1.1974306e-05 -4.3240118e-06 -8.3270977e-06 -212.41755 0 Loop time of 9.90641 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.417546168 -212.417549821 -212.417549821 Force two-norm initial, final = 0.0346625 4.96165e-08 Force max component initial, final = 0.0239816 3.74992e-08 Final line search alpha, max atom move = 1 3.74992e-08 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2551 | 9.2551 | 9.2551 | 0.0 | 93.43 Neigh | 0.029193 | 0.029193 | 0.029193 | 0.0 | 0.29 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 1.25 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.037394 | 0.037394 | 0.037394 | 0.0 | 0.38 Other | | 0.4604 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92186 -212.42033 -212.42033 -1.2186033 8.178398 -5.5262818 -6.3079262 -212.42033 0 92200 -212.42034 -212.42034 -0.25202551 -0.31609319 -0.19652232 -0.24346103 -212.42034 0 92300 -212.42034 -212.42034 -0.053992019 -0.001593618 0.051485752 -0.21186819 -212.42034 0 92400 -212.42034 -212.42034 0.033508517 0.034838714 0.048319678 0.017367159 -212.42034 0 92500 -212.42034 -212.42034 -0.0023630608 -0.0067825589 -0.00022092571 -8.5697834e-05 -212.42034 0 92600 -212.42034 -212.42034 -9.1871871e-05 -0.00059426404 -0.00033667073 0.00065531916 -212.42034 0 92627 -212.42034 -212.42034 -1.001867e-05 -1.561945e-05 -5.5431023e-06 -8.8934588e-06 -212.42034 0 Loop time of 13.5183 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.420331864 -212.420335972 -212.420335972 Force two-norm initial, final = 0.0369334 1.41882e-07 Force max component initial, final = 0.0256125 4.8914e-08 Final line search alpha, max atom move = 0.5 2.4457e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.802 | 12.802 | 12.802 | 0.0 | 94.70 Neigh | 0.04949 | 0.04949 | 0.04949 | 0.0 | 0.37 Comm | 0.16954 | 0.16954 | 0.16954 | 0.0 | 1.25 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.01 Other | | 0.4958 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92627 -212.42327 -212.42327 -2.0622227 7.2602679 -6.3068624 -7.1400738 -212.42327 0 92700 -212.42327 -212.42327 0.3766995 0.39943723 0.3807168 0.34994449 -212.42327 0 92800 -212.42327 -212.42327 0.0059591305 -0.004525133 -0.0018272211 0.024229746 -212.42327 0 92900 -212.42327 -212.42327 0.0048435878 -0.0091944607 0.024963401 -0.0012381767 -212.42327 0 93000 -212.42327 -212.42327 0.00082688229 0.00060418255 0.00080804508 0.0010684192 -212.42327 0 93100 -212.42327 -212.42327 1.6303098e-07 -6.6569401e-06 8.4644869e-06 -1.3184539e-06 -212.42327 0 93200 -212.42327 -212.42327 1.6174621e-08 4.953538e-08 3.5471125e-08 -3.6482644e-08 -212.42327 0 93300 -212.42327 -212.42327 1.4569019e-09 -6.6681484e-10 3.2325691e-09 1.8049513e-09 -212.42327 0 93328 -212.42327 -212.42327 -7.6873216e-10 -6.52464e-10 -7.9552049e-10 -8.5821198e-10 -212.42327 0 Loop time of 21.4342 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.423267101 -212.423271939 -212.423271939 Force two-norm initial, final = 0.0377922 5.30869e-12 Force max component initial, final = 0.022737 2.68769e-12 Final line search alpha, max atom move = 1 2.68769e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.95 | 19.95 | 19.95 | 0.0 | 93.08 Neigh | 0.065887 | 0.065887 | 0.065887 | 0.0 | 0.31 Comm | 0.44603 | 0.44603 | 0.44603 | 0.0 | 2.08 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.01 Other | | 0.9697 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93328 -212.42634 -212.42634 -1.3442284 9.1715721 -6.2501556 -6.9541017 -212.42634 0 93400 -212.42635 -212.42635 -0.022455055 -0.21891796 0.13923479 0.012318004 -212.42635 0 93500 -212.42635 -212.42635 -0.0012860475 -0.0088854635 -8.2864939e-05 0.0051101859 -212.42635 0 93535 -212.42635 -212.42635 0.001694792 -0.014030355 0.0037360204 0.015378711 -212.42635 0 Loop time of 6.35178 on 1 procs for 207 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.426344708 -212.426349742 -212.426349742 Force two-norm initial, final = 0.0412871 7.09499e-05 Force max component initial, final = 0.0287223 4.81616e-05 Final line search alpha, max atom move = 1 4.81616e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0061 | 6.0061 | 6.0061 | 0.0 | 94.56 Neigh | 0.045416 | 0.045416 | 0.045416 | 0.0 | 0.72 Comm | 0.053324 | 0.053324 | 0.053324 | 0.0 | 0.84 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.01 Other | | 0.2463 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93535 -212.42955 -212.42955 -1.3946045 9.643325 -6.5989585 -7.22818 -212.42955 0 93600 -212.42956 -212.42956 -0.019476875 0.02752773 0.072736197 -0.15869455 -212.42956 0 93700 -212.42956 -212.42956 0.0038712256 0.0046330004 2.9379133e-05 0.0069512972 -212.42956 0 93752 -212.42956 -212.42956 -0.00019171501 0.0019020537 0.0025857349 -0.0050629336 -212.42956 0 Loop time of 6.68368 on 1 procs for 217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.429550343 -212.4295559 -212.4295559 Force two-norm initial, final = 0.0433088 2.3615e-05 Force max component initial, final = 0.0301994 1.58555e-05 Final line search alpha, max atom move = 1 1.58555e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1797 | 6.1797 | 6.1797 | 0.0 | 92.46 Neigh | 0.10237 | 0.10237 | 0.10237 | 0.0 | 1.53 Comm | 0.050217 | 0.050217 | 0.050217 | 0.0 | 0.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.01 Other | | 0.3508 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93752 -212.43288 -212.43288 -1.4445069 10.132198 -6.9486724 -7.5170461 -212.43288 0 93800 -212.43288 -212.43288 -0.63213389 -0.8694334 -0.35759997 -0.6693683 -212.43288 0 93900 -212.43288 -212.43288 -0.0027815053 -0.0039495834 -0.0022479949 -0.0021469377 -212.43288 0 94000 -212.43288 -212.43288 -2.3758033e-06 -2.2773391e-06 -5.1394956e-06 2.8942489e-07 -212.43288 0 94100 -212.43288 -212.43288 -5.3888907e-10 4.3082337e-09 -1.0183886e-08 4.2589856e-09 -212.43288 0 94200 -212.43288 -212.43288 3.792725e-10 8.831279e-10 -3.7198127e-10 6.2667087e-10 -212.43288 0 94251 -212.43288 -212.43288 -1.4854455e-09 -9.7095202e-10 -2.5194907e-09 -9.6589374e-10 -212.43288 0 Loop time of 15.3022 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 = -212.432875209 -212.432881164 -212.432881164 Force two-norm initial, final = 0.0453925 9.07467e-12 Force max component initial, final = 0.0317301 7.89022e-12 Final line search alpha, max atom move = 1 7.89022e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 92.64 Neigh | 0.06878 | 0.06878 | 0.06878 | 0.0 | 0.45 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 2.15 Output | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.13 Modify | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.14 Other | | 0.6871 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94251 -212.43631 -212.43631 -1.4879896 10.589141 -7.2952127 -7.7578972 -212.43631 0 94300 -212.43632 -212.43632 -0.64748067 -0.91620659 -0.27334121 -0.75289421 -212.43632 0 94400 -212.43632 -212.43632 -0.0007346907 0.00079140043 -0.0030340303 3.8557741e-05 -212.43632 0 94500 -212.43632 -212.43632 0.00059534149 0.00048839636 0.00082736917 0.00047025895 -212.43632 0 94600 -212.43632 -212.43632 -6.4692342e-05 1.4220125e-05 -6.4025629e-05 -0.00014427152 -212.43632 0 94700 -212.43632 -212.43632 -1.0594508e-07 -2.9673943e-07 1.0501021e-07 -1.2610602e-07 -212.43632 0 94736 -212.43632 -212.43632 -3.4578244e-09 -2.1547504e-08 2.7813676e-08 -1.6639646e-08 -212.43632 0 Loop time of 14.9177 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 = -212.436309361 -212.436315744 -212.436315744 Force two-norm initial, final = 0.0473245 1.24525e-10 Force max component initial, final = 0.0331608 8.71027e-11 Final line search alpha, max atom move = 1 8.71027e-11 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.948 | 13.948 | 13.948 | 0.0 | 93.50 Neigh | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.73 Comm | 0.275 | 0.275 | 0.275 | 0.0 | 1.84 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.14 Other | | 0.563 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94736 -212.43984 -212.43984 -1.5271075 11.033178 -7.6343141 -7.9801864 -212.43984 0 94800 -212.43985 -212.43985 0.18486067 -0.036909641 0.089720905 0.50177073 -212.43985 0 94900 -212.43985 -212.43985 -0.0051321349 -0.013675879 -0.0012730203 -0.00044750547 -212.43985 0 94912 -212.43985 -212.43985 0.0024819253 -0.00094892296 0.0028112701 0.0055834287 -212.43985 0 Loop time of 5.47603 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.439842505 -212.439849308 -212.439849308 Force two-norm initial, final = 0.0491868 2.01671e-05 Force max component initial, final = 0.034551 1.74851e-05 Final line search alpha, max atom move = 1 1.74851e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1356 | 5.1356 | 5.1356 | 0.0 | 93.78 Neigh | 0.04837 | 0.04837 | 0.04837 | 0.0 | 0.88 Comm | 0.092062 | 0.092062 | 0.092062 | 0.0 | 1.68 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.01 Other | | 0.1995 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94912 -212.44347 -212.44347 -0.78219407 11.627962 -7.7807309 -6.1938131 -212.44347 0 95000 -212.44347 -212.44347 -0.51408811 -0.46340932 -0.61666537 -0.46218963 -212.44347 0 95100 -212.44347 -212.44347 -0.012201366 -0.016177294 -0.0063089997 -0.014117803 -212.44347 0 95200 -212.44347 -212.44347 -0.0016676767 0.0022544108 -0.0021347483 -0.0051226925 -212.44347 0 95300 -212.44347 -212.44347 -4.4122107e-06 4.192938e-05 -5.2801961e-05 -2.3640517e-06 -212.44347 0 95400 -212.44347 -212.44347 3.9995583e-06 6.9375204e-06 5.6158143e-06 -5.5465968e-07 -212.44347 0 95421 -212.44347 -212.44347 -9.8515131e-07 -2.0963134e-06 1.3254181e-08 -8.723947e-07 -212.44347 0 Loop time of 15.595 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.443466113 -212.443472726 -212.443472726 Force two-norm initial, final = 0.0482211 7.29374e-09 Force max component initial, final = 0.0364133 6.56433e-09 Final line search alpha, max atom move = 1 6.56433e-09 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.741 | 14.741 | 14.741 | 0.0 | 94.53 Neigh | 0.011749 | 0.011749 | 0.011749 | 0.0 | 0.08 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 1.02 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.14 Other | | 0.6613 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 95421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95421 -212.44717 -212.44717 -2.3796005 10.440859 -8.7172022 -8.8624581 -212.44717 0 95500 -212.44718 -212.44718 -0.22804758 -0.18876358 -0.1075852 -0.38779396 -212.44718 0 95600 -212.44718 -212.44718 -0.00013694785 0.00040371796 -0.0020438023 0.0012292408 -212.44718 0 95700 -212.44718 -212.44718 -0.00029812788 -5.7434152e-06 -0.00026620866 -0.00062243155 -212.44718 0 95776 -212.44718 -212.44718 5.5937156e-08 8.4355256e-08 1.7560159e-08 6.5896054e-08 -212.44718 0 Loop time of 10.9521 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.447171681 -212.447179521 -212.447179521 Force two-norm initial, final = 0.0511645 6.03823e-08 Force max component initial, final = 0.0326957 1.11399e-08 Final line search alpha, max atom move = 0.5 5.56993e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.306 | 10.306 | 10.306 | 0.0 | 94.10 Neigh | 0.049399 | 0.049399 | 0.049399 | 0.0 | 0.45 Comm | 0.18332 | 0.18332 | 0.18332 | 0.0 | 1.67 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.4118 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95776 -212.45095 -212.45095 -1.6284354 12.251887 -8.6259879 -8.5112051 -212.45095 0 95800 -212.45095 -212.45095 -1.3353199 -1.4911807 -1.0104003 -1.5043786 -212.45095 0 95900 -212.45095 -212.45095 0.018277308 0.075061664 -0.12637741 0.10614767 -212.45095 0 96000 -212.45095 -212.45095 0.073895584 0.14282996 0.055762348 0.023094443 -212.45095 0 96083 -212.45095 -212.45095 -0.0030468469 -0.002398282 -0.0030050223 -0.0037372364 -212.45095 0 Loop time of 9.53743 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.450946788 -212.450954697 -212.450954697 Force two-norm initial, final = 0.0542732 2.15408e-05 Force max component initial, final = 0.0383664 1.17032e-05 Final line search alpha, max atom move = 1 1.17032e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8922 | 8.8922 | 8.8922 | 0.0 | 93.23 Neigh | 0.00879 | 0.00879 | 0.00879 | 0.0 | 0.09 Comm | 0.22108 | 0.22108 | 0.22108 | 0.0 | 2.32 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.22 Other | | 0.3939 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96083 -212.45477 -212.45477 -1.6503062 12.626076 -8.9455582 -8.631436 -212.45477 0 96100 -212.45478 -212.45478 -0.33628744 -0.84618691 0.2115566 -0.37423202 -212.45478 0 96200 -212.45478 -212.45478 0.014199346 0.099451726 0.05624024 -0.11309393 -212.45478 0 96300 -212.45478 -212.45478 -0.0016078544 -0.0023470755 -0.0020596618 -0.00041682602 -212.45478 0 96400 -212.45478 -212.45478 3.2375833e-05 -5.9809509e-05 -9.7657474e-06 0.00016670276 -212.45478 0 96431 -212.45478 -212.45478 0.00076622488 0.00098253652 0.00084493606 0.00047120207 -212.45478 0 Loop time of 10.7117 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.454774114 -212.454782316 -212.454782316 Force two-norm initial, final = 0.055795 4.41634e-06 Force max component initial, final = 0.0395377 3.07656e-06 Final line search alpha, max atom move = 1 3.07656e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.113 | 10.113 | 10.113 | 0.0 | 94.41 Neigh | 0.00875 | 0.00875 | 0.00875 | 0.0 | 0.08 Comm | 0.17054 | 0.17054 | 0.17054 | 0.0 | 1.59 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.01 Other | | 0.418 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96431 -212.45864 -212.45864 -1.6596719 12.987142 -9.2517164 -8.7144415 -212.45864 0 96500 -212.45865 -212.45865 -0.087634568 -0.3107061 0.0086128111 0.039189587 -212.45865 0 96600 -212.45865 -212.45865 -0.13784505 -0.088359568 -0.22849999 -0.09667558 -212.45865 0 96700 -212.45865 -212.45865 -0.10919628 -0.053808422 -0.24954322 -0.024237198 -212.45865 0 96800 -212.45865 -212.45865 -0.018986105 -0.09454703 -0.080375777 0.11796449 -212.45865 0 96900 -212.45865 -212.45865 -9.8760397e-05 -0.00017936001 -0.00057263603 0.00045571485 -212.45865 0 97000 -212.45865 -212.45865 -1.5182567e-05 -4.1820254e-05 4.03137e-05 -4.4041148e-05 -212.45865 0 97007 -212.45865 -212.45865 3.9022101e-06 -1.525024e-05 2.2436532e-05 4.520338e-06 -212.45865 0 Loop time of 17.6425 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.45864094 -212.458649404 -212.458649404 Force two-norm initial, final = 0.0572119 8.88648e-08 Force max component initial, final = 0.040668 7.02598e-08 Final line search alpha, max atom move = 1 7.02598e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.65 | 16.65 | 16.65 | 0.0 | 94.38 Neigh | 0.0087905 | 0.0087905 | 0.0087905 | 0.0 | 0.05 Comm | 0.24072 | 0.24072 | 0.24072 | 0.0 | 1.36 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.01 Other | | 0.7412 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97007 -212.46253 -212.46253 -1.6677704 13.324161 -9.5556605 -8.7718113 -212.46253 0 97100 -212.46254 -212.46254 0.051705637 0.063477277 -0.025868552 0.11750818 -212.46254 0 97200 -212.46254 -212.46254 -0.022748525 0.034485191 -0.036732262 -0.065998504 -212.46254 0 97300 -212.46254 -212.46254 0.046497831 0.04172434 0.016795232 0.080973919 -212.46254 0 97400 -212.46254 -212.46254 -0.00092559519 0.00083885312 0.00022219508 -0.0038378338 -212.46254 0 97500 -212.46254 -212.46254 -0.00013694004 -7.6774577e-05 -0.00012696305 -0.00020708249 -212.46254 0 97600 -212.46254 -212.46254 -0.00022726493 7.7144939e-05 -0.00078414622 2.5206483e-05 -212.46254 0 97700 -212.46254 -212.46254 -9.3525185e-07 -2.322121e-06 -5.334619e-06 4.8509844e-06 -212.46254 0 97800 -212.46254 -212.46254 1.3811267e-08 9.2982668e-09 2.5522182e-08 6.6133525e-09 -212.46254 0 97830 -212.46254 -212.46254 1.4522633e-09 1.9150127e-09 1.5928927e-09 8.4888463e-10 -212.46254 0 Loop time of 25.2994 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.46253381 -212.462542485 -212.462542485 Force two-norm initial, final = 0.0585364 1.1797e-11 Force max component initial, final = 0.0417229 5.99622e-12 Final line search alpha, max atom move = 1 5.99622e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.594 | 23.594 | 23.594 | 0.0 | 93.26 Neigh | 0.089282 | 0.089282 | 0.089282 | 0.0 | 0.35 Comm | 0.41972 | 0.41972 | 0.41972 | 0.0 | 1.66 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.09 Other | | 1.174 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97830 -212.46645 -212.46645 -2.4557458 11.971536 -10.038986 -9.2997875 -212.46645 0 97900 -212.46645 -212.46645 -0.12600082 -0.20825793 -0.076766319 -0.092978202 -212.46645 0 98000 -212.46645 -212.46645 -0.0023201374 -0.0018228904 -0.011756399 0.0066188776 -212.46645 0 98100 -212.46645 -212.46645 0.0034374822 0.0023657483 0.0048663723 0.0030803259 -212.46645 0 98200 -212.46645 -212.46645 -0.00017507373 -0.00063369061 0.00050590736 -0.00039743795 -212.46645 0 98300 -212.46645 -212.46645 -6.3419383e-07 -8.6417858e-08 -2.0993829e-06 2.8321923e-07 -212.46645 0 98400 -212.46645 -212.46645 -7.0117831e-09 -1.0122755e-08 -6.2091934e-09 -4.703401e-09 -212.46645 0 98500 -212.46645 -212.46645 6.1576214e-09 1.8767442e-08 2.1942013e-09 -2.4887789e-09 -212.46645 0 98596 -212.46645 -212.46645 1.3628945e-10 1.6557139e-10 -8.1528797e-11 3.2482575e-10 -212.46645 0 Loop time of 23.4584 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.466445443 -212.466454497 -212.466454497 Force two-norm initial, final = 0.0572604 1.98291e-12 Force max component initial, final = 0.0374869 1.01715e-12 Final line search alpha, max atom move = 1 1.01715e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.006 | 22.006 | 22.006 | 0.0 | 93.81 Neigh | 0.092331 | 0.092331 | 0.092331 | 0.0 | 0.39 Comm | 0.3786 | 0.3786 | 0.3786 | 0.0 | 1.61 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 0.9796 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 98596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98596 -212.47036 -212.47036 -1.6752845 13.917608 -10.14406 -8.7994017 -212.47036 0 98600 -212.47036 -212.47036 4.7339696 -0.28212721 0.8862334 13.597802 -212.47036 0 98700 -212.47037 -212.47037 0.18966056 0.32005342 -0.21006045 0.4589887 -212.47037 0 98800 -212.47037 -212.47037 0.081058292 0.11696082 0.19760098 -0.071386921 -212.47037 0 98900 -212.47037 -212.47037 0.089456171 0.093285793 0.017622906 0.15745981 -212.47037 0 99000 -212.47037 -212.47037 0.0027492948 0.0015367413 0.0041010971 0.0026100462 -212.47037 0 99100 -212.47037 -212.47037 -8.9502826e-06 -9.5801339e-06 -1.0101818e-05 -7.1688956e-06 -212.47037 0 99200 -212.47037 -212.47037 -6.0611173e-09 -1.4686991e-08 -4.591171e-08 4.2415348e-08 -212.47037 0 99292 -212.47037 -212.47037 3.6916897e-10 -3.8246775e-08 5.9910069e-08 -2.0555787e-08 -212.47037 0 Loop time of 21.421 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 = -212.470358603 -212.470367555 -212.470367555 Force two-norm initial, final = 0.0608571 2.32017e-10 Force max component initial, final = 0.0435801 1.87602e-10 Final line search alpha, max atom move = 1 1.87602e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.135 | 20.135 | 20.135 | 0.0 | 94.00 Neigh | 0.09205 | 0.09205 | 0.09205 | 0.0 | 0.43 Comm | 0.32055 | 0.32055 | 0.32055 | 0.0 | 1.50 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.01 Other | | 0.8714 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99292 -212.47425 -212.47425 -1.6640819 14.191483 -10.4243 -8.7594292 -212.47425 0 99300 -212.47426 -212.47426 -0.23540408 -1.028923 0.29131635 0.031394406 -212.47426 0 99400 -212.47426 -212.47426 0.073419445 0.4210816 0.25751833 -0.45834159 -212.47426 0 99500 -212.47426 -212.47426 -0.0011792776 0.0051564431 -0.003128775 -0.0055655007 -212.47426 0 99600 -212.47426 -212.47426 -0.0004410681 -0.001436484 -0.0004768651 0.00059014477 -212.47426 0 99700 -212.47426 -212.47426 5.7148731e-05 -4.7125317e-05 0.00011417017 0.00010440134 -212.47426 0 99800 -212.47426 -212.47426 -1.6176018e-07 -2.531832e-07 -8.0520843e-08 -1.515765e-07 -212.47426 0 99808 -212.47426 -212.47426 1.0008066e-08 4.4338246e-08 -6.5953684e-09 -7.7186788e-09 -212.47426 0 Loop time of 15.8288 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.474254426 -212.474263434 -212.474263434 Force two-norm initial, final = 0.0618739 1.65048e-10 Force max component initial, final = 0.0444372 1.38825e-10 Final line search alpha, max atom move = 1 1.38825e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.773 | 14.773 | 14.773 | 0.0 | 93.33 Neigh | 0.05557 | 0.05557 | 0.05557 | 0.0 | 0.35 Comm | 0.28192 | 0.28192 | 0.28192 | 0.0 | 1.78 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.7166 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99808 -212.47812 -212.47812 -1.6462953 14.442456 -10.696095 -8.6852478 -212.47812 0 99900 -212.47813 -212.47813 -0.084962914 -0.16280077 0.068651182 -0.16073915 -212.47813 0 100000 -212.47813 -212.47813 -0.00012412546 -0.00028186489 -0.00068375983 0.00059324832 -212.47813 0 100100 -212.47813 -212.47813 -1.290405e-05 -1.7376336e-05 -1.0725861e-05 -1.0609954e-05 -212.47813 0 100200 -212.47813 -212.47813 3.5565848e-08 2.359935e-07 -1.3413231e-07 4.836355e-09 -212.47813 0 100300 -212.47813 -212.47813 2.46651e-08 3.2848768e-08 1.3552641e-08 2.759389e-08 -212.47813 0 100400 -212.47813 -212.47813 3.0279279e-10 1.2357899e-09 2.1676276e-09 -2.4950392e-09 -212.47813 0 100500 -212.47813 -212.47813 -7.1870479e-09 -1.8325768e-08 -8.7607427e-09 5.5253667e-09 -212.47813 0 100600 -212.47813 -212.47813 -1.0660815e-08 -7.7702246e-09 -6.2893948e-09 -1.7922827e-08 -212.47813 0 100607 -212.47813 -212.47813 1.2111425e-09 1.7661058e-09 9.2796196e-10 9.3935977e-10 -212.47813 0 Loop time of 24.4991 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 = -212.478117781 -212.47812679 -212.47812679 Force two-norm initial, final = 0.062784 9.03787e-12 Force max component initial, final = 0.0452226 5.52969e-12 Final line search alpha, max atom move = 1 5.52969e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.092 | 23.092 | 23.092 | 0.0 | 94.26 Neigh | 0.05235 | 0.05235 | 0.05235 | 0.0 | 0.21 Comm | 0.36871 | 0.36871 | 0.36871 | 0.0 | 1.50 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.01 Other | | 0.9841 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100607 -212.48193 -212.48193 -1.6217638 14.669753 -10.959042 -8.5760027 -212.48193 0 100700 -212.48194 -212.48194 -0.013800439 0.038761288 -0.015399947 -0.064762657 -212.48194 0 100800 -212.48194 -212.48194 -0.13626137 -0.14007724 -0.096939103 -0.17176775 -212.48194 0 100900 -212.48194 -212.48194 -0.00026317807 -0.0093276999 -0.0013199623 0.009858128 -212.48194 0 101000 -212.48194 -212.48194 -0.0035424084 -0.0023631498 -0.0052736384 -0.002990437 -212.48194 0 101100 -212.48194 -212.48194 7.4223772e-07 6.9617244e-07 6.9483729e-07 8.3570343e-07 -212.48194 0 101200 -212.48194 -212.48194 2.0537424e-09 -7.32194e-09 5.1961088e-09 8.2870585e-09 -212.48194 0 101300 -212.48194 -212.48194 4.3966988e-09 2.4687163e-09 7.9934106e-09 2.7279694e-09 -212.48194 0 101322 -212.48194 -212.48194 -3.4103024e-10 -2.2177351e-10 -4.8389394e-10 -3.1742328e-10 -212.48194 0 Loop time of 21.959 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 = -212.481932913 -212.481941865 -212.481941865 Force two-norm initial, final = 0.0635859 3.01273e-12 Force max component initial, final = 0.0459339 1.51522e-12 Final line search alpha, max atom move = 1 1.51522e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.593 | 20.593 | 20.593 | 0.0 | 93.78 Neigh | 0.052496 | 0.052496 | 0.052496 | 0.0 | 0.24 Comm | 0.27271 | 0.27271 | 0.27271 | 0.0 | 1.24 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.08 Other | | 1.023 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101322 -212.48569 -212.48569 -2.3752053 14.061174 -11.633165 -9.5536254 -212.48569 0 101400 -212.4857 -212.4857 -0.70804226 -0.61606193 -0.75542042 -0.75264442 -212.4857 0 101500 -212.4857 -212.4857 0.12599009 0.2063811 0.039082682 0.1325065 -212.4857 0 101600 -212.4857 -212.4857 -0.024440768 -0.008860403 -0.024673633 -0.039788269 -212.4857 0 101700 -212.4857 -212.4857 -0.0019102956 -0.0029846616 -0.00086714898 -0.0018790762 -212.4857 0 101800 -212.4857 -212.4857 0.00015381992 0.0001943232 0.00029714291 -3.0006346e-05 -212.4857 0 101900 -212.4857 -212.4857 -3.5250885e-05 -0.00011965453 1.1960202e-05 1.9416777e-06 -212.4857 0 102000 -212.4857 -212.4857 4.3826871e-06 1.8775839e-05 1.7370154e-05 -2.2997931e-05 -212.4857 0 102068 -212.4857 -212.4857 -1.7938333e-08 -8.0263145e-08 -6.5397776e-08 9.1845921e-08 -212.4857 0 Loop time of 22.9256 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.485688673 -212.485698148 -212.485698148 Force two-norm initial, final = 0.0647707 2.76855e-09 Force max component initial, final = 0.0440279 5.95639e-10 Final line search alpha, max atom move = 0.5 2.97819e-10 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.471 | 21.471 | 21.471 | 0.0 | 93.66 Neigh | 0.058268 | 0.058268 | 0.058268 | 0.0 | 0.25 Comm | 0.26724 | 0.26724 | 0.26724 | 0.0 | 1.17 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.01 Other | | 1.127 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102068 -212.48938 -212.48938 -3.1296626 12.956225 -11.837466 -10.507747 -212.48938 0 102100 -212.48939 -212.48939 -0.011609416 0.035673624 -0.13882351 0.068321635 -212.48939 0 102200 -212.48939 -212.48939 -0.032268689 0.090174414 0.0070331062 -0.19401359 -212.48939 0 102300 -212.48939 -212.48939 -0.010159756 -0.010980118 -0.023529895 0.0040307463 -212.48939 0 102400 -212.48939 -212.48939 -0.0007310004 -0.00048040306 -0.00055533271 -0.0011572654 -212.48939 0 102500 -212.48939 -212.48939 3.7022493e-05 8.7192497e-05 -9.8708014e-05 0.000122583 -212.48939 0 102600 -212.48939 -212.48939 -1.1074452e-05 1.1237483e-05 -3.9115306e-05 -5.3455331e-06 -212.48939 0 102623 -212.48939 -212.48939 2.9083427e-07 -6.3926966e-09 3.8604386e-07 4.9285166e-07 -212.48939 0 Loop time of 16.987 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.489376906 -212.489386852 -212.489386852 Force two-norm initial, final = 0.064311 3.13156e-09 Force max component initial, final = 0.0405675 1.5432e-09 Final line search alpha, max atom move = 1 1.5432e-09 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.055 | 16.055 | 16.055 | 0.0 | 94.51 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.69 Comm | 0.25603 | 0.25603 | 0.25603 | 0.0 | 1.51 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.01 Other | | 0.5577 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 102623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102623 -212.49298 -212.49298 -2.3196433 13.514061 -11.894706 -8.5782849 -212.49298 0 102700 -212.49299 -212.49299 -0.10829611 -0.038992212 0.013905105 -0.29980123 -212.49299 0 102800 -212.49299 -212.49299 -0.034004905 -0.026170336 0.019513069 -0.095357448 -212.49299 0 102900 -212.49299 -212.49299 -0.079413492 -0.021400933 -0.095520188 -0.12131935 -212.49299 0 103000 -212.49299 -212.49299 -0.0003703637 -0.0035888819 0.0011810102 0.0012967807 -212.49299 0 103100 -212.49299 -212.49299 -3.9810109e-05 -2.2182646e-05 -6.602868e-05 -3.1219002e-05 -212.49299 0 103200 -212.49299 -212.49299 -1.3026561e-06 -2.047345e-06 1.1901577e-07 -1.9796392e-06 -212.49299 0 103236 -212.49299 -212.49299 -2.6526117e-06 -1.5190564e-06 -3.9156612e-06 -2.5231175e-06 -212.49299 0 Loop time of 18.8826 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.492982456 -212.492991084 -212.492991084 Force two-norm initial, final = 0.0626948 1.53933e-08 Force max component initial, final = 0.0423134 1.22606e-08 Final line search alpha, max atom move = 1 1.22606e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.693 | 17.693 | 17.693 | 0.0 | 93.70 Neigh | 0.017441 | 0.017441 | 0.017441 | 0.0 | 0.09 Comm | 0.30163 | 0.30163 | 0.30163 | 0.0 | 1.60 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.01 Other | | 0.8692 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103236 -212.49648 -212.49648 -1.4906017 15.292121 -11.935376 -7.8285503 -212.49648 0 103300 -212.49648 -212.49648 0.026128729 0.12852258 -0.15449669 0.1043603 -212.49648 0 103400 -212.49648 -212.49648 0.011298317 0.013486207 0.012376323 0.0080324216 -212.49648 0 103500 -212.49648 -212.49648 0.0067040363 0.0091226631 0.013543849 -0.0025544034 -212.49648 0 103600 -212.49648 -212.49648 1.0819166e-06 0.00013803327 -0.0001711851 3.6397576e-05 -212.49648 0 103700 -212.49648 -212.49648 1.0917997e-08 -2.5951695e-07 2.9515879e-07 -2.8878515e-09 -212.49648 0 103800 -212.49648 -212.49648 -6.2315425e-09 5.1615368e-10 -2.9869092e-08 1.0658311e-08 -212.49648 0 103900 -212.49648 -212.49648 -1.5369615e-09 -3.7620208e-09 -2.6681198e-09 1.8192559e-09 -212.49648 0 103936 -212.49648 -212.49648 -6.7480119e-10 -9.3381877e-10 6.2808207e-10 -1.7186669e-09 -212.49648 0 Loop time of 21.4685 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 = -212.496475203 -212.496483397 -212.496483397 Force two-norm initial, final = 0.0657168 1.09187e-11 Force max component initial, final = 0.04788 5.38126e-12 Final line search alpha, max atom move = 1 5.38126e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.185 | 20.185 | 20.185 | 0.0 | 94.02 Neigh | 0.086281 | 0.086281 | 0.086281 | 0.0 | 0.40 Comm | 0.33207 | 0.33207 | 0.33207 | 0.0 | 1.55 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.01 Other | | 0.8637 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 103936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103936 -212.49984 -212.49984 -0.65601385 17.177534 -12.102433 -7.0431435 -212.49984 0 104000 -212.49985 -212.49985 0.014545597 0.15965184 -0.33429716 0.21828212 -212.49985 0 104100 -212.49985 -212.49985 0.0062574295 0.017984005 -0.024115184 0.024903468 -212.49985 0 104200 -212.49985 -212.49985 0.0089227601 0.044433427 -0.031564397 0.01389925 -212.49985 0 104300 -212.49985 -212.49985 -5.2241736e-05 0.00016675477 -0.00016648658 -0.00015699339 -212.49985 0 104327 -212.49985 -212.49985 2.1723441e-06 3.9404439e-05 0.00017611364 -0.00020900105 -212.49985 0 Loop time of 12.0537 on 1 procs for 391 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.499840259 -212.49984818 -212.49984818 Force two-norm initial, final = 0.069576 1.00208e-06 Force max component initial, final = 0.0537827 6.54393e-07 Final line search alpha, max atom move = 1 6.54393e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.205 | 11.205 | 11.205 | 0.0 | 92.96 Neigh | 0.047 | 0.047 | 0.047 | 0.0 | 0.39 Comm | 0.28783 | 0.28783 | 0.28783 | 0.0 | 2.39 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.01 Other | | 0.5127 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 104327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104327 -212.50307 -212.50307 -0.60236038 16.896225 -11.616493 -7.0868126 -212.50307 0 104400 -212.50308 -212.50308 0.025985033 0.091480911 0.15051805 -0.16404386 -212.50308 0 104500 -212.50308 -212.50308 -0.012924362 -0.014320915 -0.0013232746 -0.023128896 -212.50308 0 104600 -212.50308 -212.50308 -0.0096403441 0.013222378 -0.004295002 -0.037848408 -212.50308 0 104700 -212.50308 -212.50308 -0.0015792638 0.00073092659 -0.0038766695 -0.0015920484 -212.50308 0 104800 -212.50308 -212.50308 -1.5410816e-06 -3.0260912e-06 -1.8556389e-07 -1.4115897e-06 -212.50308 0 104900 -212.50308 -212.50308 -9.3523959e-10 -3.2149414e-09 6.1903217e-09 -5.7810991e-09 -212.50308 0 104984 -212.50308 -212.50308 9.8305539e-10 3.937231e-10 1.3691394e-09 1.1863037e-09 -212.50308 0 Loop time of 20.14 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.503068363 -212.503075911 -212.503075911 Force two-norm initial, final = 0.0681004 8.2789e-12 Force max component initial, final = 0.0529018 4.28696e-12 Final line search alpha, max atom move = 1 4.28696e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.782 | 18.782 | 18.782 | 0.0 | 93.26 Neigh | 0.0058827 | 0.0058827 | 0.0058827 | 0.0 | 0.03 Comm | 0.34935 | 0.34935 | 0.34935 | 0.0 | 1.73 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 1.001 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 104984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104984 -212.50613 -212.50613 -1.3101557 15.458654 -12.550664 -6.8384574 -212.50613 0 105000 -212.50614 -212.50614 0.055685393 0.057052489 -0.38101999 0.49102368 -212.50614 0 105100 -212.50614 -212.50614 0.0013925868 0.014204545 0.026720965 -0.03674775 -212.50614 0 105200 -212.50614 -212.50614 -6.4287428e-05 0.0016055208 -0.0013400137 -0.00045836942 -212.50614 0 105266 -212.50614 -212.50614 -4.6175374e-05 0.00012854043 -0.00029601898 2.8952429e-05 -212.50614 0 Loop time of 8.63677 on 1 procs for 282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.506132148 -212.506139239 -212.506139239 Force two-norm initial, final = 0.0660868 1.45141e-06 Force max component initial, final = 0.0484006 9.26871e-07 Final line search alpha, max atom move = 1 9.26871e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9872 | 7.9872 | 7.9872 | 0.0 | 92.48 Neigh | 0.069786 | 0.069786 | 0.069786 | 0.0 | 0.81 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 1.30 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.01 Other | | 0.4669 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105266 -212.50901 -212.50901 -1.2277211 15.472236 -12.728853 -6.4265456 -212.50901 0 105300 -212.50902 -212.50902 0.18061013 0.1896089 -0.16472119 0.51694268 -212.50902 0 105400 -212.50902 -212.50902 0.027230145 -0.013835032 0.056377377 0.039148092 -212.50902 0 105500 -212.50902 -212.50902 0.037041964 0.073577633 -0.020304758 0.057853018 -212.50902 0 105581 -212.50902 -212.50902 -0.0085927355 -0.00081259233 -0.024070299 -0.00089531484 -212.50902 0 Loop time of 9.71986 on 1 procs for 315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.50901072 -212.509017371 -212.509017371 Force two-norm initial, final = 0.0660274 8.00903e-05 Force max component initial, final = 0.0484427 7.53665e-05 Final line search alpha, max atom move = 1 7.53665e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1612 | 9.1612 | 9.1612 | 0.0 | 94.25 Neigh | 0.008805 | 0.008805 | 0.008805 | 0.0 | 0.09 Comm | 0.1718 | 0.1718 | 0.1718 | 0.0 | 1.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.01 Other | | 0.3771 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105581 -212.51169 -212.51169 -0.36998765 16.924014 -12.181056 -5.852921 -212.51169 0 105600 -212.5117 -212.5117 -1.4290975 -1.4918318 -1.2268482 -1.5686125 -212.5117 0 105700 -212.5117 -212.5117 0.021969597 0.029199813 0.045576461 -0.0088674842 -212.5117 0 105800 -212.5117 -212.5117 0.038495085 0.16897009 -0.05332335 -0.00016148683 -212.5117 0 105900 -212.5117 -212.5117 0.032010477 0.010939802 0.052477995 0.032613634 -212.5117 0 106000 -212.5117 -212.5117 -0.00059269426 0.0027109967 0.0015784696 -0.0060675491 -212.5117 0 106100 -212.5117 -212.5117 -5.4245089e-07 -7.5521905e-07 -5.649421e-07 -3.0719153e-07 -212.5117 0 106200 -212.5117 -212.5117 1.240279e-08 7.9041089e-09 2.952494e-08 -2.2067817e-10 -212.5117 0 106285 -212.5117 -212.5117 -2.3277071e-11 9.8712785e-12 2.5871943e-10 -3.3842192e-10 -212.5117 0 Loop time of 21.6291 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 = -212.511689171 -212.511695411 -212.511695411 Force two-norm initial, final = 0.0679299 1.63953e-12 Force max component initial, final = 0.0529878 1.05959e-12 Final line search alpha, max atom move = 1 1.05959e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.269 | 20.269 | 20.269 | 0.0 | 93.71 Neigh | 0.005904 | 0.005904 | 0.005904 | 0.0 | 0.03 Comm | 0.27147 | 0.27147 | 0.27147 | 0.0 | 1.26 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.01 Other | | 1.081 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106285 -212.51415 -212.51415 -1.0505007 15.393002 -13.057816 -5.4866886 -212.51415 0 106300 -212.51416 -212.51416 0.049096655 0.00044745501 0.17138704 -0.024544533 -212.51416 0 106400 -212.51416 -212.51416 0.0024737142 -0.017711971 0.0021096362 0.023023477 -212.51416 0 106500 -212.51416 -212.51416 -0.029725355 0.0024862784 -0.034406871 -0.057255471 -212.51416 0 106600 -212.51416 -212.51416 0.017719484 0.015038624 0.033318544 0.004801284 -212.51416 0 106700 -212.51416 -212.51416 -1.8709521e-05 0.00056001097 0.00061082242 -0.001226962 -212.51416 0 106717 -212.51416 -212.51416 -2.2245655e-05 -9.4487297e-06 -7.3237362e-06 -4.99645e-05 -212.51416 0 Loop time of 13.2661 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.514153322 -212.514159038 -212.514159038 Force two-norm initial, final = 0.0656037 5.03829e-07 Force max component initial, final = 0.0481942 1.56436e-07 Final line search alpha, max atom move = 0.5 7.82181e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.409 | 12.409 | 12.409 | 0.0 | 93.54 Neigh | 0.02327 | 0.02327 | 0.02327 | 0.0 | 0.18 Comm | 0.2336 | 0.2336 | 0.2336 | 0.0 | 1.76 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.01 Other | | 0.599 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 106717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106717 -212.51638 -212.51638 -1.730802 14.503101 -13.61756 -6.0779463 -212.51638 0 106800 -212.51639 -212.51639 0.0073856871 -0.0070148958 0.030632878 -0.0014609211 -212.51639 0 106900 -212.51639 -212.51639 -0.047985795 -0.0050935377 -0.10812815 -0.030735693 -212.51639 0 107000 -212.51639 -212.51639 0.019102035 0.010249423 0.034119681 0.012937001 -212.51639 0 107100 -212.51639 -212.51639 -6.5556049e-05 -7.2743817e-05 -0.00027322687 0.00014930254 -212.51639 0 107200 -212.51639 -212.51639 3.6085601e-06 9.6903177e-06 -4.265164e-06 5.4005266e-06 -212.51639 0 107300 -212.51639 -212.51639 -7.361732e-09 -2.1093458e-08 8.3438533e-09 -9.3355914e-09 -212.51639 0 107400 -212.51639 -212.51639 -7.2796986e-10 8.5064653e-09 2.2052989e-09 -1.2895674e-08 -212.51639 0 107460 -212.51639 -212.51639 -1.3663743e-09 2.5996929e-10 -1.7046812e-09 -2.654411e-09 -212.51639 0 Loop time of 22.8126 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 = -212.516384062 -212.516389772 -212.516389772 Force two-norm initial, final = 0.0652307 1.20047e-11 Force max component initial, final = 0.0454077 8.31074e-12 Final line search alpha, max atom move = 1 8.31074e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.499 | 21.499 | 21.499 | 0.0 | 94.24 Neigh | 0.086432 | 0.086432 | 0.086432 | 0.0 | 0.38 Comm | 0.19705 | 0.19705 | 0.19705 | 0.0 | 0.86 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.01 Other | | 1.028 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107460 -212.51838 -212.51838 -1.6373819 14.89622 -13.657703 -6.1506633 -212.51838 0 107500 -212.51838 -212.51838 0.092504747 0.06440846 0.29991868 -0.086812903 -212.51838 0 107600 -212.51838 -212.51838 -0.003151299 -0.016873117 0.014351962 -0.0069327422 -212.51838 0 107700 -212.51838 -212.51838 -0.00091342898 0.00051155503 9.4277209e-05 -0.0033461192 -212.51838 0 107800 -212.51838 -212.51838 -1.7398429e-06 6.1748594e-07 -3.0059916e-07 -5.5364154e-06 -212.51838 0 107900 -212.51838 -212.51838 1.3322234e-08 2.2785916e-08 6.257536e-09 1.0923251e-08 -212.51838 0 107946 -212.51838 -212.51838 7.1237817e-09 1.0482325e-08 3.4123613e-09 7.4766588e-09 -212.51838 0 Loop time of 14.9363 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.518376597 -212.518382169 -212.518382169 Force two-norm initial, final = 0.066216 5.28601e-11 Force max component initial, final = 0.046638 3.28162e-11 Final line search alpha, max atom move = 1 3.28162e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.983 | 13.983 | 13.983 | 0.0 | 93.62 Neigh | 0.008858 | 0.008858 | 0.008858 | 0.0 | 0.06 Comm | 0.21746 | 0.21746 | 0.21746 | 0.0 | 1.46 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.01 Other | | 0.7256 | | | 4.86 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: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107946 -212.52011 -212.52011 -0.75040395 15.035234 -13.452207 -3.8342395 -212.52011 0 108000 -212.52011 -212.52011 -0.011266431 -0.039200669 0.010613006 -0.0052116293 -212.52011 0 108100 -212.52011 -212.52011 -0.015319599 0.031290405 -0.026935903 -0.0503133 -212.52011 0 108200 -212.52011 -212.52011 -0.050079024 -0.021194585 -0.040026065 -0.089016423 -212.52011 0 108300 -212.52011 -212.52011 -2.1850868e-05 -0.00017552423 -0.00010763876 0.00021761038 -212.52011 0 108366 -212.52011 -212.52011 -0.00017645325 -0.00011578776 -0.00017248409 -0.00024108789 -212.52011 0 Loop time of 12.9494 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.520107304 -212.520111644 -212.520111644 Force two-norm initial, final = 0.0643523 1.53587e-06 Force max component initial, final = 0.0470728 7.54811e-07 Final line search alpha, max atom move = 1 7.54811e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 94.13 Neigh | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 0.02 Comm | 0.26931 | 0.26931 | 0.26931 | 0.0 | 2.08 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.01 Other | | 0.4863 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108366 -212.52155 -212.52155 -0.62387903 14.86903 -13.551175 -3.1894914 -212.52155 0 108400 -212.52155 -212.52155 -0.086229323 -0.014021533 -0.12525772 -0.11940871 -212.52155 0 108500 -212.52155 -212.52155 -0.0027390474 0.052616518 -0.021589799 -0.039243861 -212.52155 0 108600 -212.52155 -212.52155 -0.097921126 -0.089171943 -0.091604374 -0.11298706 -212.52155 0 108700 -212.52155 -212.52155 -1.660604e-05 -0.015362357 0.00053828213 0.014774256 -212.52155 0 108800 -212.52155 -212.52155 0.00017569929 0.0063824193 -0.0054823788 -0.00037294263 -212.52155 0 108900 -212.52155 -212.52155 2.579721e-07 8.1619442e-06 3.26614e-06 -1.0654168e-05 -212.52155 0 109000 -212.52155 -212.52155 -3.9887754e-08 1.5263574e-07 5.4332938e-07 -8.1562838e-07 -212.52155 0 109100 -212.52155 -212.52155 3.2257547e-09 -1.4376013e-08 3.5612666e-10 2.369715e-08 -212.52155 0 109200 -212.52155 -212.52155 2.6149775e-09 3.4829864e-09 2.1596977e-09 2.2022485e-09 -212.52155 0 109300 -212.52155 -212.52155 1.4029187e-09 -1.0523833e-09 3.5301592e-09 1.7309802e-09 -212.52155 0 109400 -212.52155 -212.52155 1.8879007e-09 1.8065547e-09 1.7635915e-09 2.0935559e-09 -212.52155 0 109451 -212.52155 -212.52155 -2.8439803e-10 -2.218476e-10 -4.1756118e-10 -2.1378532e-10 -212.52155 0 Loop time of 33.262 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 = -212.521546575 -212.521550502 -212.521550502 Force two-norm initial, final = 0.063814 1.84041e-12 Force max component initial, final = 0.0465522 1.30738e-12 Final line search alpha, max atom move = 1 1.30738e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.052 | 31.052 | 31.052 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52949 | 0.52949 | 0.52949 | 0.0 | 1.59 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.018914 | 0.018914 | 0.018914 | 0.0 | 0.06 Other | | 1.661 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109451 -212.52268 -212.52268 -0.49002879 14.672585 -13.635641 -2.5070306 -212.52268 0 109500 -212.52268 -212.52268 -0.07303844 -0.038561358 -0.021367392 -0.15918657 -212.52268 0 109600 -212.52268 -212.52268 -0.0023482802 0.0054817256 -0.013870448 0.0013438817 -212.52268 0 109700 -212.52268 -212.52268 3.3914989e-05 3.0271502e-05 3.8162395e-05 3.3311072e-05 -212.52268 0 109800 -212.52268 -212.52268 -6.8507768e-07 -6.1694554e-06 1.2219884e-05 -8.1056612e-06 -212.52268 0 109876 -212.52268 -212.52268 -1.5635385e-08 -3.9588812e-08 -8.0152201e-08 7.2834857e-08 -212.52268 0 Loop time of 13.0645 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.522678518 -212.522682081 -212.522682081 Force two-norm initial, final = 0.0632294 7.25849e-10 Force max component initial, final = 0.045937 2.50956e-10 Final line search alpha, max atom move = 1 2.50956e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.298 | 12.298 | 12.298 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2535 | 0.2535 | 0.2535 | 0.0 | 1.94 Output | 0.020556 | 0.020556 | 0.020556 | 0.0 | 0.16 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.4914 | | | 3.76 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: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109876 -212.52349 -212.52349 -0.34957143 14.445666 -13.705934 -1.7884458 -212.52349 0 109900 -212.52349 -212.52349 0.20210098 0.22363813 0.36339163 0.01927317 -212.52349 0 110000 -212.52349 -212.52349 0.0028721746 0.0090578941 0.01637385 -0.01681522 -212.52349 0 110049 -212.52349 -212.52349 -0.0001488778 0.00096035727 -0.0021560931 0.00074910244 -212.52349 0 Loop time of 5.29771 on 1 procs for 173 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.523486914 -212.523490176 -212.523490176 Force two-norm initial, final = 0.062613 8.36867e-06 Force max component initial, final = 0.0452265 6.7507e-06 Final line search alpha, max atom move = 1 6.7507e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0408 | 5.0408 | 5.0408 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074606 | 0.074606 | 0.074606 | 0.0 | 1.41 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Other | | 0.1819 | | | 3.43 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: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 110049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110049 -212.52396 -212.52396 -0.20269825 14.189547 -13.763877 -1.0337644 -212.52396 0 110100 -212.52396 -212.52396 0.10819004 0.20429164 0.092053091 0.028225399 -212.52396 0 110200 -212.52396 -212.52396 0.059345697 0.030295809 0.00042522492 0.14731606 -212.52396 0 110300 -212.52396 -212.52396 0.0027431371 0.00060634893 0.00057277984 0.0070502825 -212.52396 0 110400 -212.52396 -212.52396 0.00032159388 -0.00035822684 -0.00044734918 0.0017703577 -212.52396 0 110478 -212.52396 -212.52396 -2.8269913e-08 1.2588296e-06 -6.6701781e-07 -6.7662157e-07 -212.52396 0 Loop time of 13.1162 on 1 procs for 429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.523956079 -212.52395912 -212.52395912 Force two-norm initial, final = 0.0619861 3.74166e-08 Force max component initial, final = 0.0444245 6.77925e-09 Final line search alpha, max atom move = 0.5 3.38963e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.381 | 12.381 | 12.381 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25708 | 0.25708 | 0.25708 | 0.0 | 1.96 Output | 0.016468 | 0.016468 | 0.016468 | 0.0 | 0.13 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.01 Other | | 0.4603 | | | 3.51 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: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 110478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110478 -212.52407 -212.52407 -0.049216089 13.901667 -13.802892 -0.24642373 -212.52407 0 110500 -212.52407 -212.52407 0.0056644992 -0.054335891 0.041813662 0.029515727 -212.52407 0 110600 -212.52407 -212.52407 -0.016598943 -0.01001921 -0.0071792323 -0.032598387 -212.52407 0 110700 -212.52407 -212.52407 -0.00036481549 -0.00099784559 -0.00087630086 0.00077969997 -212.52407 0 110800 -212.52407 -212.52407 -3.0064604e-06 2.844925e-05 6.1140859e-06 -4.3582718e-05 -212.52407 0 110873 -212.52407 -212.52407 8.037362e-07 7.2798189e-06 -5.9661658e-06 1.0975555e-06 -212.52407 0 Loop time of 12.0309 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.524070952 -212.524073863 -212.524073863 Force two-norm initial, final = 0.0613455 2.97557e-08 Force max component initial, final = 0.0435232 2.27901e-08 Final line search alpha, max atom move = 1 2.27901e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.434 | 11.434 | 11.434 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18125 | 0.18125 | 0.18125 | 0.0 | 1.51 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.01 Other | | 0.4145 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:56:59 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 Created orthogonal box = (0 0 0) to (6.82446 3.94011 186.591) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.09929 7.88021 9.65125 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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -211.86018 -211.86018 268.49195 -370.40438 -370.40438 1546.2846 -211.86018 0 100 -212.09873 -212.09873 -11.265716 -16.933764 7.4293491 -24.292734 -212.09873 0 200 -212.10082 -212.10082 10.791514 -21.779912 19.568385 34.586071 -212.10082 0 300 -212.10229 -212.10229 2.5348917 0.31778251 12.400569 -5.113676 -212.10229 0 400 -212.39419 -212.39419 -42.261573 163.2461 -90.67594 -199.35488 -212.39419 0 500 -212.42337 -212.42337 92.626887 30.502774 50.697653 196.68023 -212.42337 0 600 -212.46458 -212.46458 14.470862 74.744577 22.297611 -53.629602 -212.46458 0 700 -212.49178 -212.49178 -98.15519 -86.645974 -84.676065 -123.14353 -212.49178 0 800 -212.5042 -212.5042 -8.4064436 -13.633173 10.432528 -22.018687 -212.5042 0 900 -212.51135 -212.51135 -2.805548 -1.9204483 0.65432882 -7.1505247 -212.51135 0 1000 -212.51512 -212.51512 -13.682953 26.939362 -24.726838 -43.261382 -212.51512 0 1100 -212.52136 -212.52136 -0.72982563 1.4021407 -1.2729039 -2.3187137 -212.52136 0 1200 -212.52322 -212.52322 -10.107098 -14.5961 -8.0309819 -7.6942118 -212.52322 0 1300 -212.52396 -212.52396 -0.81296479 11.839138 7.0785459 -21.356579 -212.52396 0 1400 -212.52514 -212.52514 -13.664597 -8.7262768 -9.8218702 -22.445645 -212.52514 0 1500 -212.52673 -212.52673 3.0391329 2.4629428 6.1856589 0.4687969 -212.52673 0 1600 -212.52691 -212.52691 -0.96644135 -7.8483992 4.921271 0.027804086 -212.52691 0 1700 -212.52701 -212.52701 0.75649613 5.8171832 2.3849786 -5.9326734 -212.52701 0 1800 -212.52715 -212.52715 -1.6650347 -0.86457861 -2.8100135 -1.3205119 -212.52715 0 1900 -212.52717 -212.52717 -0.9072767 -3.7719339 -2.2230211 3.2731249 -212.52717 0 2000 -212.52719 -212.52719 -3.2445172 -2.3021621 -4.5872116 -2.844178 -212.52719 0 2100 -212.5272 -212.5272 0.4194844 0.13093685 0.35677704 0.77073931 -212.5272 0 2200 -212.52721 -212.52721 -0.21401097 -0.072568773 -0.24633456 -0.32312958 -212.52721 0 2300 -212.52721 -212.52721 0.020528227 -0.16905294 -0.042123309 0.27276094 -212.52721 0 2400 -212.52721 -212.52721 0.28247887 0.59942062 0.33938832 -0.091372329 -212.52721 0 2500 -212.52721 -212.52721 0.091409178 0.59460253 -0.15672762 -0.16364737 -212.52721 0 2600 -212.52721 -212.52721 -0.015555679 -0.045238668 -0.014054656 0.012626286 -212.52721 0 2700 -212.52721 -212.52721 0.018970997 0.015201893 0.079160114 -0.037449017 -212.52721 0 2800 -212.52721 -212.52721 0.012363289 0.037812719 -0.045085204 0.044362353 -212.52721 0 2900 -212.52721 -212.52721 -0.0048032432 -0.0055084811 -0.0054481317 -0.0034531168 -212.52721 0 3000 -212.52721 -212.52721 -0.00039872843 0.00083128332 0.0010402724 -0.003067741 -212.52721 0 3100 -212.52721 -212.52721 -0.00039261344 -0.0049311321 0.00076270117 0.0029905906 -212.52721 0 3196 -212.52721 -212.52721 -1.2013354e-05 0.000211054 -0.00026844899 2.1354929e-05 -212.52721 0 Loop time of 113.392 on 1 procs for 3196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.860178847 -212.52720925 -212.52720925 Force two-norm initial, final = 5.33447 1.12304e-06 Force max component initial, final = 4.84223 8.38002e-07 Final line search alpha, max atom move = 1 8.38002e-07 Iterations, force evaluations = 3196 6387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.809 | 90.809 | 90.809 | 0.0 | 80.08 Neigh | 15.651 | 15.651 | 15.651 | 0.0 | 13.80 Comm | 2.7161 | 2.7161 | 2.7161 | 0.0 | 2.40 Output | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.194 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 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 = 1818 Dangerous builds = 1220 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3196 -211.84605 -211.84605 278.45609 395.27039 -1122.106 1562.2039 -211.84605 0 3200 -212.01405 -212.01405 303.60668 -421.0832 320.9077 1010.9955 -212.01405 0 3300 -212.29498 -212.29498 30.262409 138.30639 -39.819223 -7.6999407 -212.29498 0 3400 -212.40094 -212.40094 125.41224 97.926018 52.110088 226.20062 -212.40094 0 3500 -212.47277 -212.47277 -51.673135 -10.171435 -87.302379 -57.54559 -212.47277 0 3600 -212.51184 -212.51184 2.1387992 -9.2280704 -36.539282 52.18375 -212.51184 0 3700 -212.5172 -212.5172 0.58602021 16.859169 -13.723553 -1.3775562 -212.5172 0 3800 -212.51908 -212.51908 -2.2994223 -3.345783 -5.0766142 1.5241302 -212.51908 0 3900 -212.51979 -212.51979 0.94805085 -17.732929 20.358959 0.21812304 -212.51979 0 4000 -212.52022 -212.52022 0.66768425 8.0341983 -6.4524867 0.42134117 -212.52022 0 4100 -212.52044 -212.52044 0.042413003 3.0498821 -2.9487575 0.026114437 -212.52044 0 4200 -212.52053 -212.52053 0.11970446 0.54478928 -4.2567808 4.0711049 -212.52053 0 4300 -212.52059 -212.52059 -0.54850738 -1.0607697 -0.91354063 0.32878814 -212.52059 0 4400 -212.52064 -212.52064 -0.85044784 -4.5058067 1.4675012 0.48696193 -212.52064 0 4500 -212.52067 -212.52067 -1.2502008 -1.611105 -1.0601797 -1.0793175 -212.52067 0 4600 -212.52071 -212.52071 1.0705013 1.2363501 1.4865917 0.48856205 -212.52071 0 4700 -212.52072 -212.52072 0.66738183 1.4842996 5.060576 -4.5427302 -212.52072 0 4800 -212.52074 -212.52074 -0.93451516 -1.2974598 -1.8401991 0.33411343 -212.52074 0 4900 -212.52074 -212.52074 -0.005643703 1.3649218 -0.16674704 -1.2151059 -212.52074 0 5000 -212.52076 -212.52076 1.1980697 3.4641396 -1.6378913 1.7679609 -212.52076 0 5100 -212.52076 -212.52076 0.35277171 0.13058849 0.27157933 0.65614731 -212.52076 0 5200 -212.52076 -212.52076 0.062839898 -0.028464172 0.19343495 0.023548915 -212.52076 0 5300 -212.52076 -212.52076 -0.015088072 0.058429726 -0.0097237801 -0.093970163 -212.52076 0 5400 -212.52076 -212.52076 -0.0058541451 0.01342369 0.0094977371 -0.040483862 -212.52076 0 5500 -212.52076 -212.52076 -0.00046538464 0.0014016807 0.0027958061 -0.0055936407 -212.52076 0 5503 -212.52076 -212.52076 0.0004385511 -0.0012833497 0.0017787534 0.00082024963 -212.52076 0 Loop time of 78.3177 on 1 procs for 2307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.846048032 -212.520764062 -212.520764062 Force two-norm initial, final = 6.3288 1.71915e-05 Force max component initial, final = 4.89187 5.58846e-06 Final line search alpha, max atom move = 1 5.58846e-06 Iterations, force evaluations = 2307 4613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.318 | 66.318 | 66.318 | 0.0 | 84.68 Neigh | 7.6884 | 7.6884 | 7.6884 | 0.0 | 9.82 Comm | 1.3445 | 1.3445 | 1.3445 | 0.0 | 1.72 Output | 0.021469 | 0.021469 | 0.021469 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.945 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 960 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5503 -212.38563 -212.38563 37.774129 -572.34996 416.92102 268.75133 -212.38563 0 5600 -212.3959 -212.3959 -0.75789062 -3.0587805 4.4246487 -3.6395401 -212.3959 0 5700 -212.396 -212.396 -1.4654917 -0.71478367 -1.6241656 -2.0575259 -212.396 0 5800 -212.396 -212.396 0.14374561 -0.2526062 0.037553033 0.64629001 -212.396 0 5900 -212.396 -212.396 0.19112226 0.26850505 0.18882341 0.11603832 -212.396 0 6000 -212.396 -212.396 0.00054782499 0.0027399264 -0.00020331558 -0.00089313582 -212.396 0 6100 -212.396 -212.396 -0.0001483231 0.0010460014 -0.00055090348 -0.00094006717 -212.396 0 6200 -212.396 -212.396 -2.8428619e-05 -7.4822048e-07 1.8941999e-05 -0.00010347963 -212.396 0 6300 -212.396 -212.396 -2.2834678e-09 -2.2441777e-09 -1.1719389e-09 -3.4342867e-09 -212.396 0 6343 -212.396 -212.396 -2.0941932e-09 7.8536022e-09 -1.0834532e-08 -3.3016502e-09 -212.396 0 Loop time of 26.632 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 = -212.385633469 -212.396001655 -212.396001655 Force two-norm initial, final = 2.3807 4.73032e-11 Force max component initial, final = 1.79224 3.38748e-11 Final line search alpha, max atom move = 1 3.38748e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.301 | 24.301 | 24.301 | 0.0 | 91.25 Neigh | 0.77686 | 0.77686 | 0.77686 | 0.0 | 2.92 Comm | 0.51669 | 0.51669 | 0.51669 | 0.0 | 1.94 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.08 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 1.015 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 110 Dangerous builds = 65 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6343 -212.39594 -212.39594 0.024586224 -0.23975256 0.12182169 0.19168955 -212.39594 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: 7167 ave 7167 max 7167 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 = 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 : 6343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6343 -212.39594 -212.39594 0.024586224 -0.23975256 0.12182169 0.19168955 -212.39594 0 6400 -212.39594 -212.39594 -0.01207671 -0.0049185141 -0.019529545 -0.011782072 -212.39594 0 6500 -212.39594 -212.39594 -0.001173071 -0.0013810982 -0.0014687107 -0.00066940414 -212.39594 0 6600 -212.39594 -212.39594 -4.2319198e-05 -3.2817501e-05 -6.0605401e-05 -3.353469e-05 -212.39594 0 6700 -212.39594 -212.39594 -3.2135886e-06 -1.8019831e-06 1.1825389e-05 -1.9664172e-05 -212.39594 0 6767 -212.39594 -212.39594 -1.1998554e-08 -1.6923774e-08 -1.2986111e-08 -6.0857782e-09 -212.39594 0 Loop time of 12.9481 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395936152 -212.39593617 -212.39593617 Force two-norm initial, final = 0.00107723 1.51632e-10 Force max component initial, final = 0.000750934 5.30074e-11 Final line search alpha, max atom move = 1 5.30074e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17161 | 0.17161 | 0.17161 | 0.0 | 1.33 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.01 Other | | 0.5656 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6767 -212.39592 -212.39592 0.0031207806 -0.091116421 0.025424801 0.075053962 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 6767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6767 -212.39592 -212.39592 0.0031207806 -0.091116421 0.025424801 0.075053962 -212.39592 0 6800 -212.39592 -212.39592 -0.016957552 0.026739826 -0.034945251 -0.04266723 -212.39592 0 6900 -212.39592 -212.39592 0.018322787 0.018690875 0.01956985 0.016707635 -212.39592 0 7000 -212.39592 -212.39592 -0.0011334325 -0.0032602234 -0.00044682885 0.00030675478 -212.39592 0 7100 -212.39592 -212.39592 0.0001028494 0.00027098614 0.00091154658 -0.0008739845 -212.39592 0 7200 -212.39592 -212.39592 8.6380206e-05 7.0834545e-05 0.00015265777 3.56483e-05 -212.39592 0 7300 -212.39592 -212.39592 -6.1383992e-07 -6.722074e-07 -8.4891295e-07 -3.203994e-07 -212.39592 0 7400 -212.39592 -212.39592 4.7747449e-07 1.1553924e-07 7.2431799e-07 5.9256622e-07 -212.39592 0 7500 -212.39592 -212.39592 -2.1634705e-09 1.2369002e-08 -2.7640487e-08 8.7810736e-09 -212.39592 0 7584 -212.39592 -212.39592 -5.6714434e-10 3.9121785e-11 -1.5393162e-09 -2.0123861e-10 -212.39592 0 Loop time of 24.8851 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 = -212.39592158 -212.395921595 -212.395921595 Force two-norm initial, final = 0.000469788 6.30287e-12 Force max component initial, final = 0.000285388 4.82133e-12 Final line search alpha, max atom move = 1 4.82133e-12 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.52 | 23.52 | 23.52 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35338 | 0.35338 | 0.35338 | 0.0 | 1.42 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.018144 | 0.018144 | 0.018144 | 0.0 | 0.07 Other | | 0.9929 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7584 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7584 -212.39596 -212.39596 -0.80100673 1.7769251 -2.390994 -1.7889514 -212.39596 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: 7167 ave 7167 max 7167 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 = 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 : 7584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7584 -212.39596 -212.39596 -0.80100673 1.7769251 -2.390994 -1.7889514 -212.39596 0 7600 -212.39596 -212.39596 -0.0086722785 -0.013170258 5.7130737e-05 -0.012903708 -212.39596 0 7700 -212.39596 -212.39596 0.10809234 0.18514419 0.10031477 0.038818059 -212.39596 0 7800 -212.39596 -212.39596 -0.0072690574 -0.026778857 -0.02198427 0.026955955 -212.39596 0 7900 -212.39596 -212.39596 0.0014747178 -0.00015679584 -0.0015217698 0.006102719 -212.39596 0 8000 -212.39596 -212.39596 -0.0001856176 -0.0043075515 -0.0021824617 0.0059331604 -212.39596 0 8100 -212.39596 -212.39596 -4.975611e-06 -5.5348317e-06 -4.8464653e-06 -4.545536e-06 -212.39596 0 8139 -212.39596 -212.39596 -6.1156784e-09 -4.3409412e-08 6.7837537e-08 -4.2775161e-08 -212.39596 0 Loop time of 16.9615 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.395961119 -212.395961544 -212.395961544 Force two-norm initial, final = 0.0109099 1.74745e-09 Force max component initial, final = 0.00748888 3.49033e-10 Final line search alpha, max atom move = 0.5 1.74516e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.021 | 16.021 | 16.021 | 0.0 | 94.46 Neigh | 0.01941 | 0.01941 | 0.01941 | 0.0 | 0.11 Comm | 0.18217 | 0.18217 | 0.18217 | 0.0 | 1.07 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.01 Other | | 0.7373 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8139 -212.39593 -212.39593 0.015749277 -0.041578995 0.049409403 0.039417423 -212.39593 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: 7167 ave 7167 max 7167 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 = 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 : 8139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8139 -212.39593 -212.39593 0.015749277 -0.041578995 0.049409403 0.039417423 -212.39593 0 8200 -212.39593 -212.39593 0.00045377364 0.0011267351 0.0016528782 -0.0014182924 -212.39593 0 8300 -212.39593 -212.39593 0.086836108 0.12507051 -0.14917109 0.2846089 -212.39593 0 8400 -212.39593 -212.39593 -0.0033072636 0.015688193 -0.060079434 0.03446945 -212.39593 0 8500 -212.39593 -212.39593 -0.0023005321 0.0042279632 0.0033726172 -0.014502177 -212.39593 0 8600 -212.39593 -212.39593 0.0073924234 0.0092944268 0.0093745854 0.0035082581 -212.39593 0 8700 -212.39593 -212.39593 -0.0022974225 0.0023890711 0.0013056998 -0.010587038 -212.39593 0 8800 -212.39593 -212.39593 -0.00062207487 -0.00086052694 -0.00086959973 -0.00013609794 -212.39593 0 8900 -212.39593 -212.39593 -6.9454784e-06 2.0247692e-05 -6.7110477e-05 2.602635e-05 -212.39593 0 9000 -212.39593 -212.39593 -8.6758127e-09 -1.8647426e-08 -1.5652145e-08 8.2721328e-09 -212.39593 0 9100 -212.39593 -212.39593 -1.1137309e-09 -1.11805e-09 -1.2210126e-09 -1.0021302e-09 -212.39593 0 9146 -212.39593 -212.39593 4.4238176e-10 3.6955478e-10 6.6247204e-11 8.913433e-10 -212.39593 0 Loop time of 30.6043 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 = -212.395933416 -212.395933697 -212.395933697 Force two-norm initial, final = 0.000275717 3.50267e-12 Force max component initial, final = 0.000154756 2.79179e-12 Final line search alpha, max atom move = 1 2.79179e-12 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.811 | 28.811 | 28.811 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36781 | 0.36781 | 0.36781 | 0.0 | 1.20 Output | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.07 Modify | 0.063421 | 0.063421 | 0.063421 | 0.0 | 0.21 Other | | 1.342 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9146 -212.39592 -212.39592 -0.77230305 -1.8448836 0.023472984 -0.4954985 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 9146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9146 -212.39592 -212.39592 -0.77230305 -1.8448836 0.023472984 -0.4954985 -212.39592 0 9200 -212.39592 -212.39592 -0.001354125 0.0055071141 0.0087339889 -0.018303478 -212.39592 0 9300 -212.39592 -212.39592 -0.0080012804 0.00085488939 -0.011634595 -0.013224136 -212.39592 0 9400 -212.39592 -212.39592 -0.0001169827 -0.00027347284 -0.00058435711 0.00050688185 -212.39592 0 9500 -212.39592 -212.39592 2.0025927e-09 -5.0518339e-08 -5.5142678e-09 6.2040385e-08 -212.39592 0 9600 -212.39592 -212.39592 1.9683338e-08 1.7089039e-07 -2.9998651e-07 1.8814613e-07 -212.39592 0 9700 -212.39592 -212.39592 -1.4451862e-09 -2.6638397e-08 2.6894243e-08 -4.591404e-09 -212.39592 0 9706 -212.39592 -212.39592 -3.2014907e-09 -2.2463188e-09 -9.2982987e-09 1.9401455e-09 -212.39592 0 Loop time of 16.9927 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395921544 -212.395921595 -212.395921595 Force two-norm initial, final = 0.00598957 3.23028e-11 Force max component initial, final = 0.00577843 2.91233e-11 Final line search alpha, max atom move = 1 2.91233e-11 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.992 | 15.992 | 15.992 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23909 | 0.23909 | 0.23909 | 0.0 | 1.41 Output | 0.02074 | 0.02074 | 0.02074 | 0.0 | 0.12 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.01 Other | | 0.7392 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -212.39592 -212.39592 0.0011277482 0.02694826 -0.00064249843 -0.022922517 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 9706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -212.39592 -212.39592 0.0011277482 0.02694826 -0.00064249843 -0.022922517 -212.39592 0 9797 -212.39592 -212.39592 -2.3811504e-05 0.00016921003 -0.00037318916 0.00013254462 -212.39592 0 Loop time of 2.82135 on 1 procs for 91 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395922514 -212.395922517 -212.395922517 Force two-norm initial, final = 0.000177171 1.76352e-06 Force max component initial, final = 8.44052e-05 1.16887e-06 Final line search alpha, max atom move = 1 1.16887e-06 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6827 | 2.6827 | 2.6827 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080684 | 0.080684 | 0.080684 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Other | | 0.05772 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9797 -212.39592 -212.39592 8.437395e-05 -0.017957314 0.0029654381 0.015244998 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 9797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9797 -212.39592 -212.39592 8.437395e-05 -0.017957314 0.0029654381 0.015244998 -212.39592 0 9800 -212.39592 -212.39592 -0.025593052 -0.024664653 -0.028120651 -0.023993852 -212.39592 0 9879 -212.39592 -212.39592 4.1043936e-07 4.0796911e-05 -4.7427425e-05 7.8618322e-06 -212.39592 0 Loop time of 2.4964 on 1 procs for 82 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.395920464 -212.395920465 -212.395920465 Force two-norm initial, final = 0.000101977 8.84935e-07 Force max component initial, final = 5.62445e-05 2.79851e-07 Final line search alpha, max atom move = 0.5 1.39925e-07 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3365 | 2.3365 | 2.3365 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 1.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.83 Other | | 0.09606 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9879 -212.39592 -212.39592 -0.0012334978 -0.0087950184 -0.0027336938 0.0078282188 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 9879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9879 -212.39592 -212.39592 -0.0012334978 -0.0087950184 -0.0027336938 0.0078282188 -212.39592 0 9900 -212.39592 -212.39592 -0.00048145206 0.0031143881 -0.0021546899 -0.0024040544 -212.39592 0 10000 -212.39592 -212.39592 -6.1519613e-05 -2.7472525e-05 6.1438318e-05 -0.00021852463 -212.39592 0 10100 -212.39592 -212.39592 -4.1310965e-06 4.1149692e-05 1.6804722e-05 -7.0347703e-05 -212.39592 0 10200 -212.39592 -212.39592 6.4766998e-06 5.2695559e-05 7.4375634e-06 -4.0703023e-05 -212.39592 0 10300 -212.39592 -212.39592 -1.5830077e-10 -5.2933369e-08 5.5912962e-08 -3.454496e-09 -212.39592 0 10400 -212.39592 -212.39592 1.4663318e-08 -1.9261708e-10 1.7106212e-09 4.2471949e-08 -212.39592 0 10457 -212.39592 -212.39592 1.8434573e-08 4.3805788e-08 4.0488648e-08 -2.8990717e-08 -212.39592 0 Loop time of 17.5452 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395921595 -212.395921595 -212.395921595 Force two-norm initial, final = 7.85618e-05 2.1026e-10 Force max component initial, final = 2.75471e-05 1.37205e-10 Final line search alpha, max atom move = 1 1.37205e-10 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.429 | 16.429 | 16.429 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2082 | 0.2082 | 0.2082 | 0.0 | 1.19 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.10 Other | | 0.8904 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457 -212.39592 -212.39592 0.00078499211 0.0032548376 0.0020975319 -0.0029973931 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 10457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457 -212.39592 -212.39592 0.00078499211 0.0032548376 0.0020975319 -0.0029973931 -212.39592 0 10500 -212.39592 -212.39592 -6.4120608e-06 -0.00010812227 2.4596826e-06 8.642641e-05 -212.39592 0 10561 -212.39592 -212.39592 1.0295245e-06 3.4975448e-06 -6.0669069e-06 5.6579354e-06 -212.39592 0 Loop time of 3.1671 on 1 procs for 104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920632 -212.395920632 -212.395920632 Force two-norm initial, final = 3.77258e-05 4.25303e-08 Force max component initial, final = 1.24378e-05 1.90023e-08 Final line search alpha, max atom move = 1 1.90023e-08 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9765 | 2.9765 | 2.9765 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04878 | 0.04878 | 0.04878 | 0.0 | 1.54 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Other | | 0.1415 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10561 -212.39592 -212.39592 0.00045047103 0.0055809859 0.00058519114 -0.004814764 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 10561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10561 -212.39592 -212.39592 0.00045047103 0.0055809859 0.00058519114 -0.004814764 -212.39592 0 10600 -212.39592 -212.39592 -0.0025132309 -0.0025869394 -0.0024759426 -0.0024768106 -212.39592 0 10700 -212.39592 -212.39592 3.6918393e-06 -3.3166886e-06 -1.7586768e-06 1.6150883e-05 -212.39592 0 10800 -212.39592 -212.39592 -2.6204405e-09 1.906247e-06 -1.8308211e-06 -8.3287244e-08 -212.39592 0 10900 -212.39592 -212.39592 -1.5076304e-08 -1.225101e-07 3.3988743e-08 4.3292447e-08 -212.39592 0 11000 -212.39592 -212.39592 -3.7278367e-09 -1.5130042e-09 -2.2245189e-09 -7.445987e-09 -212.39592 0 11100 -212.39592 -212.39592 6.2560061e-09 -8.6297965e-09 1.1806749e-08 1.5591066e-08 -212.39592 0 11143 -212.39592 -212.39592 -5.8792685e-10 -2.0606694e-09 2.7525895e-09 -2.4557007e-09 -212.39592 0 Loop time of 17.664 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920465 -212.395920465 -212.395920465 Force two-norm initial, final = 4.15596e-05 1.43706e-11 Force max component initial, final = 1.74803e-05 8.62145e-12 Final line search alpha, max atom move = 1 8.62145e-12 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24931 | 0.24931 | 0.24931 | 0.0 | 1.41 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.042165 | 0.042165 | 0.042165 | 0.0 | 0.24 Other | | 0.756 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11143 -212.39592 -212.39592 0.00011391784 0.007900169 -0.00091496943 -0.0066434461 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 11143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11143 -212.39592 -212.39592 0.00011391784 0.007900169 -0.00091496943 -0.0066434461 -212.39592 0 11200 -212.39592 -212.39592 1.8672506e-05 -4.98209e-05 7.3154616e-05 3.2683802e-05 -212.39592 0 11300 -212.39592 -212.39592 2.2807134e-08 -6.6200783e-08 1.8043074e-07 -4.5808556e-08 -212.39592 0 11400 -212.39592 -212.39592 -4.5696144e-09 -3.4374658e-08 1.3825678e-08 6.8401378e-09 -212.39592 0 11500 -212.39592 -212.39592 -7.1380119e-09 -4.7948028e-09 -8.1073529e-09 -8.5118802e-09 -212.39592 0 11600 -212.39592 -212.39592 3.9972596e-09 7.2070677e-10 8.0406887e-09 3.2303834e-09 -212.39592 0 11609 -212.39592 -212.39592 -1.1657634e-10 -4.8482695e-10 -2.6073598e-10 3.9583389e-10 -212.39592 0 Loop time of 14.2108 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395921093 -212.395921093 -212.395921093 Force two-norm initial, final = 4.74475e-05 3.53094e-12 Force max component initial, final = 2.47443e-05 1.51854e-12 Final line search alpha, max atom move = 1 1.51854e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.469 | 13.469 | 13.469 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16274 | 0.16274 | 0.16274 | 0.0 | 1.15 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.578 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11609 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11609 -212.39592 -212.39592 -1.4955749e-05 -0.0042408615 0.00064607323 0.003549921 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 11609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11609 -212.39592 -212.39592 -1.4955749e-05 -0.0042408615 0.00064607323 0.003549921 -212.39592 0 11700 -212.39592 -212.39592 5.0502976e-07 6.2369688e-07 9.8143431e-07 -9.0041923e-08 -212.39592 0 11800 -212.39592 -212.39592 -1.0212776e-08 -9.2000763e-09 -1.2800656e-08 -8.6375948e-09 -212.39592 0 11900 -212.39592 -212.39592 -9.4501647e-10 -2.0855979e-09 1.1294351e-09 -1.8788867e-09 -212.39592 0 11986 -212.39592 -212.39592 -1.4581634e-09 -4.8597923e-09 3.4685054e-10 1.3845163e-10 -212.39592 0 Loop time of 11.4947 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39592068 -212.39592068 -212.39592068 Force two-norm initial, final = 2.45791e-05 1.54614e-11 Force max component initial, final = 1.32829e-05 1.52215e-11 Final line search alpha, max atom move = 1 1.52215e-11 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17607 | 0.17607 | 0.17607 | 0.0 | 1.53 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.01 Other | | 0.4563 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11986 -212.39592 -212.39592 -9.8836861e-05 -0.003660196 0.00026951611 0.0030941693 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 11986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11986 -212.39592 -212.39592 -9.8836861e-05 -0.003660196 0.00026951611 0.0030941693 -212.39592 0 12000 -212.39592 -212.39592 -0.0018104117 -0.0038050322 -0.0037577526 0.0021315498 -212.39592 0 12100 -212.39592 -212.39592 -4.4139002e-07 -1.0246735e-07 -1.920579e-07 -1.0296448e-06 -212.39592 0 12124 -212.39592 -212.39592 -3.5567303e-08 -5.5169499e-07 4.8954618e-07 -4.4553095e-08 -212.39592 0 Loop time of 4.1682 on 1 procs for 138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920465 -212.395920465 -212.395920465 Force two-norm initial, final = 2.29137e-05 3.20177e-09 Force max component initial, final = 1.14642e-05 1.72798e-09 Final line search alpha, max atom move = 1 1.72798e-09 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9262 | 3.9262 | 3.9262 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067709 | 0.067709 | 0.067709 | 0.0 | 1.62 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Other | | 0.1738 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12124 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12124 -212.39592 -212.39592 -0.00018275214 -0.0030800706 -0.00010655306 0.0026383672 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 12124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12124 -212.39592 -212.39592 -0.00018275214 -0.0030800706 -0.00010655306 0.0026383672 -212.39592 0 12200 -212.39592 -212.39592 -2.3121007e-05 -3.9574158e-06 -3.7998939e-05 -2.7406666e-05 -212.39592 0 12210 -212.39592 -212.39592 6.6038506e-06 6.0951098e-06 6.3865548e-06 7.3298871e-06 -212.39592 0 Loop time of 2.63589 on 1 procs for 86 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.395920449 -212.395920449 -212.395920449 Force two-norm initial, final = 2.14389e-05 1.33565e-07 Force max component initial, final = 9.64716e-06 3.54153e-08 Final line search alpha, max atom move = 0.5 1.77077e-08 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5276 | 2.5276 | 2.5276 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027283 | 0.027283 | 0.027283 | 0.0 | 1.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Other | | 0.0808 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12210 -212.39592 -212.39592 -0.00025999505 -0.0024927502 -0.00047721425 0.0021899793 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 12210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12210 -212.39592 -212.39592 -0.00025999505 -0.0024927502 -0.00047721425 0.0021899793 -212.39592 0 12300 -212.39592 -212.39592 3.5904305e-07 -1.6226262e-06 3.8979084e-07 2.3099645e-06 -212.39592 0 12400 -212.39592 -212.39592 -4.5644447e-09 -5.6061802e-09 -3.9083567e-09 -4.178797e-09 -212.39592 0 12470 -212.39592 -212.39592 -8.4889065e-10 -1.2214796e-09 -6.1226627e-10 -7.1292611e-10 -212.39592 0 Loop time of 7.8941 on 1 procs for 260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920632 -212.395920632 -212.395920632 Force two-norm initial, final = 2.01899e-05 7.6315e-12 Force max component initial, final = 7.8076e-06 3.82582e-12 Final line search alpha, max atom move = 1 3.82582e-12 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2593 | 7.2593 | 7.2593 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097791 | 0.097791 | 0.097791 | 0.0 | 1.24 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.27 Other | | 0.516 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12470 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12470 -212.39592 -212.39592 0.00014379967 0.0011767278 0.00028894643 -0.0010342752 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 12470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12470 -212.39592 -212.39592 0.00014379967 0.0011767278 0.00028894643 -0.0010342752 -212.39592 0 12500 -212.39592 -212.39592 -0.00061264001 -0.0012380747 0.00042414333 -0.0010239886 -212.39592 0 12507 -212.39592 -212.39592 -2.9024348e-07 -8.6393461e-06 3.4461538e-06 4.3224618e-06 -212.39592 0 Loop time of 1.12874 on 1 procs for 37 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 = -212.395920516 -212.395920516 -212.395920516 Force two-norm initial, final = 9.96273e-06 3.4128e-07 Force max component initial, final = 3.68565e-06 1.45468e-07 Final line search alpha, max atom move = 0.5 7.27338e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 2.07 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Other | | 0.04919 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12507 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12507 -212.39592 -212.39592 0.00012254012 0.0013132544 0.00019825625 -0.0011438903 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 12507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12507 -212.39592 -212.39592 0.00012254012 0.0013132544 0.00019825625 -0.0011438903 -212.39592 0 12600 -212.39592 -212.39592 6.948992e-08 -1.9922762e-07 -2.8229262e-07 6.8999001e-07 -212.39592 0 12700 -212.39592 -212.39592 4.8631204e-09 1.0177845e-08 1.7955879e-09 2.6159288e-09 -212.39592 0 12800 -212.39592 -212.39592 7.8189758e-10 -3.0612787e-10 3.9350402e-09 -1.2832196e-09 -212.39592 0 12807 -212.39592 -212.39592 8.6687243e-10 9.2578605e-10 9.1278593e-10 7.6204531e-10 -212.39592 0 Loop time of 9.14206 on 1 procs for 300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920449 -212.395920449 -212.395920449 Force two-norm initial, final = 1.02257e-05 6.1148e-12 Force max component initial, final = 4.11327e-06 2.89967e-12 Final line search alpha, max atom move = 1 2.89967e-12 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5201 | 8.5201 | 8.5201 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 1.37 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.4957 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12807 -212.39592 -212.39592 0.00010186011 0.0014670668 0.00010066873 -0.0012621551 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 12807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12807 -212.39592 -212.39592 0.00010186011 0.0014670668 0.00010066873 -0.0012621551 -212.39592 0 12900 -212.39592 -212.39592 -1.9664752e-08 2.5166419e-08 1.4868066e-09 -8.5647483e-08 -212.39592 0 13000 -212.39592 -212.39592 -8.4243678e-10 1.6701349e-10 -2.4802493e-10 -2.4462989e-09 -212.39592 0 13100 -212.39592 -212.39592 -3.5239979e-09 -7.9259208e-09 -6.1841919e-10 -2.0276536e-09 -212.39592 0 13112 -212.39592 -212.39592 -3.1812953e-11 -3.7095932e-10 3.5036229e-10 -7.4841828e-11 -212.39592 0 Loop time of 9.30511 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920432 -212.395920432 -212.395920432 Force two-norm initial, final = 1.05518e-05 2.7369e-12 Force max component initial, final = 4.59503e-06 1.16189e-12 Final line search alpha, max atom move = 1 1.16189e-12 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7417 | 8.7417 | 8.7417 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16274 | 0.16274 | 0.16274 | 0.0 | 1.75 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Other | | 0.3999 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13112 -212.39592 -212.39592 8.0888861e-05 0.0016122336 6.5287221e-06 -0.0013760958 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 13112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13112 -212.39592 -212.39592 8.0888861e-05 0.0016122336 6.5287221e-06 -0.0013760958 -212.39592 0 13200 -212.39592 -212.39592 -4.1677416e-06 -6.4274771e-06 -1.445577e-06 -4.6301708e-06 -212.39592 0 13244 -212.39592 -212.39592 1.0324678e-08 2.449609e-08 1.8089775e-08 -1.1611831e-08 -212.39592 0 Loop time of 4.02911 on 1 procs for 132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920465 -212.395920465 -212.395920465 Force two-norm initial, final = 1.08934e-05 1.84889e-10 Force max component initial, final = 5.04971e-06 7.67247e-11 Final line search alpha, max atom move = 1 7.67247e-11 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7845 | 3.7845 | 3.7845 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051027 | 0.051027 | 0.051027 | 0.0 | 1.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Other | | 0.1932 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13244 -212.39592 -212.39592 -3.780884e-05 -0.0008242659 8.5406289e-06 0.00070229875 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 13244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13244 -212.39592 -212.39592 -3.780884e-05 -0.0008242659 8.5406289e-06 0.00070229875 -212.39592 0 13300 -212.39592 -212.39592 -2.2389222e-06 0.00012579058 0.00012144301 -0.00025395035 -212.39592 0 13320 -212.39592 -212.39592 2.460636e-06 2.0910101e-06 2.7275997e-06 2.5632983e-06 -212.39592 0 Loop time of 2.35122 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.395920442 -212.395920442 -212.395920442 Force two-norm initial, final = 5.49161e-06 3.34374e-08 Force max component initial, final = 2.5817e-06 8.69476e-09 Final line search alpha, max atom move = 0.5 4.34738e-09 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1891 | 2.1891 | 2.1891 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 1.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Other | | 0.1355 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13320 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13320 -212.39592 -212.39592 -4.0601149e-05 -0.00078590739 -1.2284791e-05 0.00067638874 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 13320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13320 -212.39592 -212.39592 -4.0601149e-05 -0.00078590739 -1.2284791e-05 0.00067638874 -212.39592 0 13400 -212.39592 -212.39592 -1.0546256e-07 -6.7261178e-07 3.0596758e-06 -2.7034517e-06 -212.39592 0 13466 -212.39592 -212.39592 5.6113384e-10 -7.8807264e-10 -9.9485137e-10 3.4663255e-09 -212.39592 0 Loop time of 4.44207 on 1 procs for 146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920432 -212.395920432 -212.395920432 Force two-norm initial, final = 5.4065e-06 1.71632e-11 Force max component initial, final = 2.46156e-06 1.0857e-11 Final line search alpha, max atom move = 1 1.0857e-11 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2459 | 4.2459 | 4.2459 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08489 | 0.08489 | 0.08489 | 0.0 | 1.91 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Other | | 0.1109 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13466 -212.39592 -212.39592 -4.8303808e-05 -0.00075170715 -3.8548251e-05 0.00064534397 -212.39592 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: 7167 ave 7167 max 7167 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 = 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 : 13466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13466 -212.39592 -212.39592 -4.8303808e-05 -0.00075170715 -3.8548251e-05 0.00064534397 -212.39592 0 13500 -212.39592 -212.39592 -4.0208915e-06 -0.00017386285 -0.00016267437 0.00032447455 -212.39592 0 13600 -212.39592 -212.39592 2.6230237e-06 3.4205878e-06 3.9563573e-06 4.9212597e-07 -212.39592 0 13688 -212.39592 -212.39592 -3.1277005e-07 -3.8802547e-08 -4.579103e-07 -4.4159731e-07 -212.39592 0 Loop time of 6.70292 on 1 procs for 222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.395920434 -212.395920434 -212.395920434 Force two-norm initial, final = 5.31731e-06 2.0717e-09 Force max component initial, final = 2.35444e-06 1.43423e-09 Final line search alpha, max atom move = 1 1.43423e-09 Iterations, force evaluations = 222 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3048 | 6.3048 | 6.3048 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11497 | 0.11497 | 0.11497 | 0.0 | 1.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.01 Other | | 0.2826 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 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 = 0 Dangerous builds = 0 Total wall time: 0:07:23 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 Created orthogonal box = (0 0 0) to (6.82446 3.94011 186.591) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.09929 7.88021 9.65125 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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -211.86018 -211.86018 268.49195 -370.40438 -370.40438 1546.2846 -211.86018 0 100 -212.09873 -212.09873 -11.265716 -16.933764 7.4293491 -24.292734 -212.09873 0 200 -212.10082 -212.10082 10.791514 -21.779912 19.568385 34.586071 -212.10082 0 300 -212.10229 -212.10229 2.5348917 0.31778251 12.400569 -5.113676 -212.10229 0 400 -212.39419 -212.39419 -42.261573 163.2461 -90.67594 -199.35488 -212.39419 0 500 -212.42337 -212.42337 92.626887 30.502774 50.697653 196.68023 -212.42337 0 600 -212.46458 -212.46458 14.470862 74.744577 22.297611 -53.629602 -212.46458 0 700 -212.49178 -212.49178 -98.15519 -86.645974 -84.676065 -123.14353 -212.49178 0 800 -212.5042 -212.5042 -8.4064436 -13.633173 10.432528 -22.018687 -212.5042 0 900 -212.51135 -212.51135 -2.805548 -1.9204483 0.65432882 -7.1505247 -212.51135 0 1000 -212.51512 -212.51512 -13.682953 26.939362 -24.726838 -43.261382 -212.51512 0 1100 -212.52136 -212.52136 -0.72982563 1.4021407 -1.2729039 -2.3187137 -212.52136 0 1200 -212.52322 -212.52322 -10.107098 -14.5961 -8.0309819 -7.6942118 -212.52322 0 1300 -212.52396 -212.52396 -0.81296479 11.839138 7.0785459 -21.356579 -212.52396 0 1400 -212.52514 -212.52514 -13.664597 -8.7262768 -9.8218702 -22.445645 -212.52514 0 1500 -212.52673 -212.52673 3.0391329 2.4629428 6.1856589 0.4687969 -212.52673 0 1600 -212.52691 -212.52691 -0.96644135 -7.8483992 4.921271 0.027804086 -212.52691 0 1700 -212.52701 -212.52701 0.75649613 5.8171832 2.3849786 -5.9326734 -212.52701 0 1800 -212.52715 -212.52715 -1.6650347 -0.86457861 -2.8100135 -1.3205119 -212.52715 0 1900 -212.52717 -212.52717 -0.9072767 -3.7719339 -2.2230211 3.2731249 -212.52717 0 2000 -212.52719 -212.52719 -3.2445172 -2.3021621 -4.5872116 -2.844178 -212.52719 0 2100 -212.5272 -212.5272 0.4194844 0.13093685 0.35677704 0.77073931 -212.5272 0 2200 -212.52721 -212.52721 -0.21401097 -0.072568773 -0.24633456 -0.32312958 -212.52721 0 2300 -212.52721 -212.52721 0.020528227 -0.16905294 -0.042123309 0.27276094 -212.52721 0 2400 -212.52721 -212.52721 0.28247887 0.59942062 0.33938832 -0.091372329 -212.52721 0 2500 -212.52721 -212.52721 0.091409178 0.59460253 -0.15672762 -0.16364737 -212.52721 0 2600 -212.52721 -212.52721 -0.015555679 -0.045238668 -0.014054656 0.012626286 -212.52721 0 2700 -212.52721 -212.52721 0.018970997 0.015201893 0.079160114 -0.037449017 -212.52721 0 2800 -212.52721 -212.52721 0.012363289 0.037812719 -0.045085204 0.044362353 -212.52721 0 2900 -212.52721 -212.52721 -0.0048032432 -0.0055084811 -0.0054481317 -0.0034531168 -212.52721 0 3000 -212.52721 -212.52721 -0.00039872843 0.00083128332 0.0010402724 -0.003067741 -212.52721 0 3100 -212.52721 -212.52721 -0.00039261344 -0.0049311321 0.00076270117 0.0029905906 -212.52721 0 3196 -212.52721 -212.52721 -1.2013354e-05 0.000211054 -0.00026844899 2.1354929e-05 -212.52721 0 Loop time of 113.731 on 1 procs for 3196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.860178847 -212.52720925 -212.52720925 Force two-norm initial, final = 5.33447 1.12304e-06 Force max component initial, final = 4.84223 8.38002e-07 Final line search alpha, max atom move = 1 8.38002e-07 Iterations, force evaluations = 3196 6387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.942 | 90.942 | 90.942 | 0.0 | 79.96 Neigh | 16.067 | 16.067 | 16.067 | 0.0 | 14.13 Comm | 2.6292 | 2.6292 | 2.6292 | 0.0 | 2.31 Output | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.091 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 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 = 1818 Dangerous builds = 1220 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3196 -211.84605 -211.84605 278.45609 395.27039 -1122.106 1562.2039 -211.84605 0 3200 -212.01405 -212.01405 303.60668 -421.0832 320.9077 1010.9955 -212.01405 0 3300 -212.29498 -212.29498 30.262409 138.30639 -39.819223 -7.6999407 -212.29498 0 3400 -212.40094 -212.40094 125.41224 97.926018 52.110088 226.20062 -212.40094 0 3500 -212.47277 -212.47277 -51.673135 -10.171435 -87.302379 -57.54559 -212.47277 0 3600 -212.51184 -212.51184 2.1387992 -9.2280704 -36.539282 52.18375 -212.51184 0 3700 -212.5172 -212.5172 0.58602021 16.859169 -13.723553 -1.3775562 -212.5172 0 3800 -212.51908 -212.51908 -2.2994223 -3.345783 -5.0766142 1.5241302 -212.51908 0 3900 -212.51979 -212.51979 0.94805085 -17.732929 20.358959 0.21812304 -212.51979 0 4000 -212.52022 -212.52022 0.66768425 8.0341983 -6.4524867 0.42134117 -212.52022 0 4100 -212.52044 -212.52044 0.042413003 3.0498821 -2.9487575 0.026114437 -212.52044 0 4200 -212.52053 -212.52053 0.11970446 0.54478928 -4.2567808 4.0711049 -212.52053 0 4300 -212.52059 -212.52059 -0.54850738 -1.0607697 -0.91354063 0.32878814 -212.52059 0 4400 -212.52064 -212.52064 -0.85044784 -4.5058067 1.4675012 0.48696193 -212.52064 0 4500 -212.52067 -212.52067 -1.2502008 -1.611105 -1.0601797 -1.0793175 -212.52067 0 4600 -212.52071 -212.52071 1.0705013 1.2363501 1.4865917 0.48856205 -212.52071 0 4700 -212.52072 -212.52072 0.66738183 1.4842996 5.060576 -4.5427302 -212.52072 0 4800 -212.52074 -212.52074 -0.93451516 -1.2974598 -1.8401991 0.33411343 -212.52074 0 4900 -212.52074 -212.52074 -0.005643703 1.3649218 -0.16674704 -1.2151059 -212.52074 0 5000 -212.52076 -212.52076 1.1980697 3.4641396 -1.6378913 1.7679609 -212.52076 0 5100 -212.52076 -212.52076 0.35277171 0.13058849 0.27157933 0.65614731 -212.52076 0 5200 -212.52076 -212.52076 0.062839898 -0.028464172 0.19343495 0.023548915 -212.52076 0 5300 -212.52076 -212.52076 -0.015088072 0.058429726 -0.0097237801 -0.093970163 -212.52076 0 5400 -212.52076 -212.52076 -0.0058541451 0.01342369 0.0094977371 -0.040483862 -212.52076 0 5500 -212.52076 -212.52076 -0.00046538464 0.0014016807 0.0027958061 -0.0055936407 -212.52076 0 5503 -212.52076 -212.52076 0.0004385511 -0.0012833497 0.0017787534 0.00082024963 -212.52076 0 Loop time of 78.7925 on 1 procs for 2307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.846048032 -212.520764062 -212.520764062 Force two-norm initial, final = 6.3288 1.71915e-05 Force max component initial, final = 4.89187 5.58846e-06 Final line search alpha, max atom move = 1 5.58846e-06 Iterations, force evaluations = 2307 4613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.58 | 66.58 | 66.58 | 0.0 | 84.50 Neigh | 7.9487 | 7.9487 | 7.9487 | 0.0 | 10.09 Comm | 1.4076 | 1.4076 | 1.4076 | 0.0 | 1.79 Output | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.834 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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 = 960 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5503 -212.52289 -212.52289 -22.255334 -20.09011 -21.194395 -25.481496 -212.52289 0 5600 -212.52291 -212.52291 -0.07953416 -1.0586629 0.26572445 0.55433601 -212.52291 0 5700 -212.52291 -212.52291 3.9113511e-05 -0.002770306 0.031955238 -0.029067591 -212.52291 0 5800 -212.52291 -212.52291 0.0071449351 -0.04374143 0.024079002 0.041097234 -212.52291 0 5900 -212.52291 -212.52291 0.0012711795 0.0015937922 0.00086168978 0.0013580564 -212.52291 0 6000 -212.52291 -212.52291 1.3872999e-05 1.9792639e-05 4.3074303e-06 1.7518926e-05 -212.52291 0 6100 -212.52291 -212.52291 2.2529383e-06 2.2789389e-06 2.9356033e-06 1.5442728e-06 -212.52291 0 6200 -212.52291 -212.52291 -1.7372491e-10 -2.0653877e-08 1.5568065e-08 4.5646368e-09 -212.52291 0 6300 -212.52291 -212.52291 3.2290487e-09 -7.0026209e-09 2.1235128e-08 -4.5453608e-09 -212.52291 0 6376 -212.52291 -212.52291 2.4699749e-09 1.5984299e-10 4.9352598e-09 2.314822e-09 -212.52291 0 Loop time of 26.8412 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.522891739 -212.52291063 -212.52291063 Force two-norm initial, final = 0.121406 1.71521e-11 Force max component initial, final = 0.0797922 1.54528e-11 Final line search alpha, max atom move = 1 1.54528e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.327 | 25.327 | 25.327 | 0.0 | 94.36 Neigh | 0.086903 | 0.086903 | 0.086903 | 0.0 | 0.32 Comm | 0.36775 | 0.36775 | 0.36775 | 0.0 | 1.37 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.01 Other | | 1.057 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6376 -212.38677 -212.38677 53.256968 -558.2697 429.48905 288.55156 -212.38677 0 6400 -212.3968 -212.3968 -18.063488 -10.692254 -11.553981 -31.944228 -212.3968 0 6500 -212.39745 -212.39745 2.1015167 -0.31219745 -0.59711825 7.2138657 -212.39745 0 6600 -212.39746 -212.39746 -0.23947084 0.26612339 -0.18795373 -0.79658219 -212.39746 0 6700 -212.39746 -212.39746 -0.48787028 -0.78018215 -0.30819147 -0.3752372 -212.39746 0 6800 -212.39747 -212.39747 -0.016866462 -0.0071894074 -0.031182932 -0.012227048 -212.39747 0 6900 -212.39747 -212.39747 0.010750527 0.00049280709 -0.015962323 0.047721096 -212.39747 0 6955 -212.39747 -212.39747 -0.0053461077 0.0013862342 -0.0063951349 -0.011029422 -212.39747 0 Loop time of 18.6246 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.386765267 -212.397468117 -212.397468117 Force two-norm initial, final = 2.39234 4.03555e-05 Force max component initial, final = 1.74793 3.45163e-05 Final line search alpha, max atom move = 1 3.45163e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.626 | 16.626 | 16.626 | 0.0 | 89.27 Neigh | 0.8734 | 0.8734 | 0.8734 | 0.0 | 4.69 Comm | 0.40956 | 0.40956 | 0.40956 | 0.0 | 2.20 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.01 Other | | 0.7143 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6955 -212.3974 -212.3974 0.020514576 -0.20216506 0.13106722 0.13264157 -212.3974 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6955 -212.3974 -212.3974 0.020514576 -0.20216506 0.13106722 0.13264157 -212.3974 0 7000 -212.3974 -212.3974 0.025572647 0.056793474 0.008643081 0.011281387 -212.3974 0 7100 -212.3974 -212.3974 0.0054447888 0.0013188831 0.018421101 -0.0034056172 -212.3974 0 7171 -212.3974 -212.3974 0.00072053579 0.00043378447 0.00024145167 0.0014863712 -212.3974 0 Loop time of 6.63366 on 1 procs for 216 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397398783 -212.3973988 -212.3973988 Force two-norm initial, final = 0.000911861 5.60362e-06 Force max component initial, final = 0.000633176 4.65527e-06 Final line search alpha, max atom move = 1 4.65527e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2085 | 6.2085 | 6.2085 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070029 | 0.070029 | 0.070029 | 0.0 | 1.06 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Other | | 0.3546 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7171 -212.39738 -212.39738 0.0016429403 -0.37163651 0.041326119 0.33523922 -212.39738 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: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7171 -212.39738 -212.39738 0.0016429403 -0.37163651 0.041326119 0.33523922 -212.39738 0 7200 -212.39738 -212.39738 -0.0016239415 -0.073040764 0.074526211 -0.0063572711 -212.39738 0 7300 -212.39738 -212.39738 -0.0027480883 -0.0013995887 -0.0060908083 -0.00075386773 -212.39738 0 7372 -212.39738 -212.39738 -0.00040192369 -0.0026276242 0.00082479281 0.00059706036 -212.39738 0 Loop time of 6.19204 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39738355 -212.39738375 -212.39738375 Force two-norm initial, final = 0.00166649 9.38485e-06 Force max component initial, final = 0.00116396 8.22966e-06 Final line search alpha, max atom move = 1 8.22966e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8567 | 5.8567 | 5.8567 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056785 | 0.056785 | 0.056785 | 0.0 | 0.92 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.01 Other | | 0.278 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7372 -212.39743 -212.39743 -0.81006615 0.32668283 -1.2148134 -1.5420678 -212.39743 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: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7372 -212.39743 -212.39743 -0.81006615 0.32668283 -1.2148134 -1.5420678 -212.39743 0 7400 -212.39743 -212.39743 -0.087465454 -0.10553924 -0.093590711 -0.063266412 -212.39743 0 7500 -212.39743 -212.39743 -0.031095568 -0.066545836 0.090326856 -0.11706773 -212.39743 0 7600 -212.39743 -212.39743 0.010653066 0.025064631 0.004603165 0.0022914025 -212.39743 0 7700 -212.39743 -212.39743 0.01977473 0.010774817 0.014419255 0.034130118 -212.39743 0 7751 -212.39743 -212.39743 -3.8260654e-06 -0.001369476 -0.00050895852 0.0018669563 -212.39743 0 Loop time of 11.6085 on 1 procs for 379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397428524 -212.397428794 -212.397428794 Force two-norm initial, final = 0.0062617 7.4901e-06 Force max component initial, final = 0.00482972 5.84725e-06 Final line search alpha, max atom move = 1 5.84725e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070655 | 0.070655 | 0.070655 | 0.0 | 0.61 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.01 Other | | 0.5625 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7751 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7751 -212.3974 -212.3974 0.01920673 -0.054942333 0.040201235 0.072361288 -212.3974 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: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7751 -212.3974 -212.3974 0.01920673 -0.054942333 0.040201235 0.072361288 -212.3974 0 7800 -212.3974 -212.3974 0.0029080663 0.0052411004 0.00049194743 0.0029911511 -212.3974 0 7900 -212.3974 -212.3974 3.1571043e-05 -2.8817759e-05 9.1619414e-05 3.1911474e-05 -212.3974 0 7946 -212.3974 -212.3974 -3.4050167e-07 4.5444662e-06 -2.6821616e-06 -2.8838096e-06 -212.3974 0 Loop time of 5.98327 on 1 procs for 195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397398826 -212.39739883 -212.39739883 Force two-norm initial, final = 0.000341867 8.27461e-08 Force max component initial, final = 0.000226633 1.57241e-08 Final line search alpha, max atom move = 1 1.57241e-08 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6254 | 5.6254 | 5.6254 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031833 | 0.031833 | 0.031833 | 0.0 | 0.53 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.01 Other | | 0.3254 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7946 -212.39738 -212.39738 0.79094038 -0.27562283 1.1756091 1.4728349 -212.39738 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: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7946 -212.39738 -212.39738 0.79094038 -0.27562283 1.1756091 1.4728349 -212.39738 0 8000 -212.39738 -212.39738 -7.1299621e-05 -0.011516105 0.0045475596 0.0067546463 -212.39738 0 8100 -212.39738 -212.39738 -0.079718683 -0.087655815 -0.054804256 -0.09669598 -212.39738 0 8200 -212.39738 -212.39738 -0.0017065481 -0.00092764975 0.003256717 -0.0074487114 -212.39738 0 8300 -212.39738 -212.39738 -4.2266228e-05 -5.7360567e-05 -5.2984084e-05 -1.6454034e-05 -212.39738 0 8344 -212.39738 -212.39738 2.0639566e-05 7.3378202e-06 2.5496942e-05 2.9083936e-05 -212.39738 0 Loop time of 12.0922 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -212.397383524 -212.39738375 -212.39738375 Force two-norm initial, final = 0.00598564 4.93447e-07 Force max component initial, final = 0.00461286 1.033e-07 Final line search alpha, max atom move = 0.5 5.16502e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26744 | 0.26744 | 0.26744 | 0.0 | 2.21 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.01 Other | | 0.6109 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8344 -212.39738 -212.39738 0.0037754657 0.014385059 -0.0083976361 0.0053389739 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8344 -212.39738 -212.39738 0.0037754657 0.014385059 -0.0083976361 0.0053389739 -212.39738 0 8400 -212.39738 -212.39738 0.005570092 0.021542503 -0.0039352935 -0.0008969331 -212.39738 0 8500 -212.39738 -212.39738 -0.0017067324 -0.0043266941 -0.0016479195 0.00085441639 -212.39738 0 8600 -212.39738 -212.39738 4.2751833e-05 0.00075846542 -4.6403894e-05 -0.00058380602 -212.39738 0 8700 -212.39738 -212.39738 1.9747383e-07 5.1405638e-07 8.2983849e-07 -7.5147338e-07 -212.39738 0 8800 -212.39738 -212.39738 4.4697609e-09 9.3858413e-09 9.0185469e-12 4.014423e-09 -212.39738 0 Loop time of 13.7898 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397383582 -212.397383647 -212.397383647 Force two-norm initial, final = 0.000350868 3.40347e-11 Force max component initial, final = 0.000141136 2.93962e-11 Final line search alpha, max atom move = 1 2.93962e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17842 | 0.17842 | 0.17842 | 0.0 | 1.29 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.01 Other | | 0.66 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8800 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8800 -212.3974 -212.3974 -0.0043833575 0.35805027 -0.03254462 -0.33865572 -212.3974 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8800 -212.3974 -212.3974 -0.0043833575 0.35805027 -0.03254462 -0.33865572 -212.3974 0 8900 -212.3974 -212.3974 -0.011927736 -0.013989136 -0.010266371 -0.011527702 -212.3974 0 9000 -212.3974 -212.3974 -0.0044581108 -0.00034425104 -0.012132732 -0.00089734899 -212.3974 0 9095 -212.3974 -212.3974 0.00055319189 0.000942511 0.00015417185 0.00056289283 -212.3974 0 Loop time of 9.03548 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397398752 -212.3973988 -212.3973988 Force two-norm initial, final = 0.00157161 3.89829e-06 Force max component initial, final = 0.0011214 2.95192e-06 Final line search alpha, max atom move = 1 2.95192e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5083 | 8.5083 | 8.5083 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 1.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.01 Other | | 0.4254 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9095 -212.39739 -212.39739 0.0036787418 -0.026698802 0.019456043 0.018278984 -212.39739 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9095 -212.39739 -212.39739 0.0036787418 -0.026698802 0.019456043 0.018278984 -212.39739 0 9100 -212.39739 -212.39739 -0.038763573 -0.0098428605 -0.023673479 -0.082774379 -212.39739 0 9200 -212.39739 -212.39739 -0.00025460496 -0.00013623402 -0.00010894291 -0.00051863796 -212.39739 0 9216 -212.39739 -212.39739 0.0007249373 0.00042018168 0.001521513 0.00023311717 -212.39739 0 Loop time of 3.72388 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397389409 -212.39738941 -212.39738941 Force two-norm initial, final = 0.000137978 5.03301e-06 Force max component initial, final = 8.36199e-05 4.76534e-06 Final line search alpha, max atom move = 1 4.76534e-06 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5193 | 3.5193 | 3.5193 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066555 | 0.066555 | 0.066555 | 0.0 | 1.79 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Other | | 0.1376 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9216 -212.39738 -212.39738 0.0020625586 -0.32988563 0.014799698 0.32127361 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9216 -212.39738 -212.39738 0.0020625586 -0.32988563 0.014799698 0.32127361 -212.39738 0 9300 -212.39738 -212.39738 -0.0067924538 -0.0038215327 -0.0039220288 -0.0126338 -212.39738 0 9400 -212.39738 -212.39738 0.0091668834 0.020183894 0.016168364 -0.0088516076 -212.39738 0 9500 -212.39738 -212.39738 0.0011761844 0.0011290362 -0.0042822658 0.0066817827 -212.39738 0 9585 -212.39738 -212.39738 -0.003639996 -0.0033109803 -0.0034730892 -0.0041359185 -212.39738 0 Loop time of 11.2401 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397383609 -212.397383647 -212.397383647 Force two-norm initial, final = 0.00146277 1.99346e-05 Force max component initial, final = 0.00103319 1.29536e-05 Final line search alpha, max atom move = 1 1.29536e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20832 | 0.20832 | 0.20832 | 0.0 | 1.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.01 Other | | 0.3683 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9585 -212.39738 -212.39738 -0.0044951945 -0.014696402 0.0037689422 -0.002558124 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 9585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9585 -212.39738 -212.39738 -0.0044951945 -0.014696402 0.0037689422 -0.002558124 -212.39738 0 9600 -212.39738 -212.39738 0.00271167 0.0021336965 0.0034945059 0.0025068075 -212.39738 0 9696 -212.39738 -212.39738 -0.0042675926 -0.003276911 -0.0059975959 -0.003528271 -212.39738 0 Loop time of 3.41733 on 1 procs for 111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381811 -212.397381812 -212.397381812 Force two-norm initial, final = 8.43255e-05 2.426e-05 Force max component initial, final = 4.60287e-05 1.87843e-05 Final line search alpha, max atom move = 1 1.87843e-05 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2241 | 3.2241 | 3.2241 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049566 | 0.049566 | 0.049566 | 0.0 | 1.45 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Other | | 0.1433 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9696 -212.39738 -212.39738 -0.0070512513 -0.0061206923 -0.0047788703 -0.010254191 -212.39738 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: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 9696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9696 -212.39738 -212.39738 -0.0070512513 -0.0061206923 -0.0047788703 -0.010254191 -212.39738 0 9700 -212.39738 -212.39738 -0.0034943962 -0.095617485 0.072187945 0.012946351 -212.39738 0 9800 -212.39738 -212.39738 0.046914709 0.00083903516 0.062898712 0.07700638 -212.39738 0 9834 -212.39738 -212.39738 -0.0016761805 0.010478624 0.011215948 -0.026723114 -212.39738 0 Loop time of 4.27717 on 1 procs for 138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397383696 -212.39738375 -212.39738375 Force two-norm initial, final = 0.000299896 0.000100879 Force max component initial, final = 0.000115137 8.36961e-05 Final line search alpha, max atom move = 1 8.36961e-05 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9821 | 3.9821 | 3.9821 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027239 | 0.027239 | 0.027239 | 0.0 | 0.64 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.2674 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9834 -212.39738 -212.39738 0.38974939 0.61838529 0.011367426 0.53949545 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 9834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9834 -212.39738 -212.39738 0.38974939 0.61838529 0.011367426 0.53949545 -212.39738 0 9900 -212.39738 -212.39738 0.0022341234 -0.0095980382 0.00029287716 0.016007531 -212.39738 0 10000 -212.39738 -212.39738 0.0040304797 0.00034917234 0.0036181531 0.0081241136 -212.39738 0 10068 -212.39738 -212.39738 0.0033594456 0.012557298 0.0036328723 -0.0061118334 -212.39738 0 Loop time of 7.19974 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397382166 -212.397382191 -212.397382191 Force two-norm initial, final = 0.00257776 5.3213e-05 Force max component initial, final = 0.00193677 3.93291e-05 Final line search alpha, max atom move = 1 3.93291e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7448 | 6.7448 | 6.7448 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1163 | 0.1163 | 0.1163 | 0.0 | 1.62 Output | 0.020458 | 0.020458 | 0.020458 | 0.0 | 0.28 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.01 Other | | 0.3176 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10068 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10068 -212.39738 -212.39738 -0.38516761 -0.59231735 0.0022756945 -0.56546118 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 10068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10068 -212.39738 -212.39738 -0.38516761 -0.59231735 0.0022756945 -0.56546118 -212.39738 0 10100 -212.39738 -212.39738 0.022889211 0.056756527 -0.010248482 0.022159587 -212.39738 0 10200 -212.39738 -212.39738 0.018914863 0.049498662 -0.00086558986 0.0081115157 -212.39738 0 10300 -212.39738 -212.39738 0.0020219123 0.0024431738 0.0047929876 -0.0011704247 -212.39738 0 10400 -212.39738 -212.39738 5.9639092e-05 0.00016585471 1.1640541e-06 1.1898509e-05 -212.39738 0 10500 -212.39738 -212.39738 -1.3129736e-09 -1.674693e-09 -1.4122924e-09 -8.5193535e-10 -212.39738 0 10560 -212.39738 -212.39738 -3.2294478e-09 1.147296e-08 -1.7411844e-08 -3.7494589e-09 -212.39738 0 Loop time of 15.0752 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381782 -212.397381812 -212.397381812 Force two-norm initial, final = 0.00257259 6.83393e-11 Force max component initial, final = 0.00185513 5.45334e-11 Final line search alpha, max atom move = 1 5.45334e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.26 | 14.26 | 14.26 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16078 | 0.16078 | 0.16078 | 0.0 | 1.07 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Other | | 0.6535 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10560 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10560 -212.39738 -212.39738 0.00059488529 0.0045292136 -0.0028669421 0.00012238447 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 10560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10560 -212.39738 -212.39738 0.00059488529 0.0045292136 -0.0028669421 0.00012238447 -212.39738 0 10600 -212.39738 -212.39738 8.3615213e-06 5.5243824e-05 -3.237321e-05 2.2139503e-06 -212.39738 0 10687 -212.39738 -212.39738 -1.9565406e-08 4.3222442e-08 -9.2808643e-09 -9.2637795e-08 -212.39738 0 Loop time of 3.83972 on 1 procs for 127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397382332 -212.397382332 -212.397382332 Force two-norm initial, final = 3.84743e-05 1.72502e-09 Force max component initial, final = 1.41854e-05 4.06615e-10 Final line search alpha, max atom move = 1 4.06615e-10 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6055 | 3.6055 | 3.6055 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030163 | 0.030163 | 0.030163 | 0.0 | 0.79 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Other | | 0.2038 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10687 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10687 -212.39738 -212.39738 -0.00025563677 -0.0025554665 0.0016219974 0.00016655881 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 10687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10687 -212.39738 -212.39738 -0.00025563677 -0.0025554665 0.0016219974 0.00016655881 -212.39738 0 10700 -212.39738 -212.39738 6.6102979e-05 0.0014660883 -0.0036638129 0.0023960335 -212.39738 0 10800 -212.39738 -212.39738 4.2914612e-09 -1.5883417e-07 -1.535886e-07 3.2529715e-07 -212.39738 0 10900 -212.39738 -212.39738 5.4547329e-09 -2.4411776e-08 1.7473694e-09 3.9028606e-08 -212.39738 0 11000 -212.39738 -212.39738 3.5863638e-10 -1.7191571e-09 3.0089585e-09 -2.1389228e-10 -212.39738 0 11004 -212.39738 -212.39738 -2.3623546e-10 -1.0906646e-09 2.9660469e-10 8.5353529e-11 -212.39738 0 Loop time of 9.61661 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381973 -212.397381973 -212.397381973 Force two-norm initial, final = 1.9752e-05 4.58547e-12 Force max component initial, final = 8.00365e-06 3.41593e-12 Final line search alpha, max atom move = 1 3.41593e-12 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1492 | 9.1492 | 9.1492 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 1.28 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.01 Other | | 0.3439 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11004 -212.39738 -212.39738 -0.00033914584 -0.0019745678 0.001245535 -0.00028840472 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 11004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11004 -212.39738 -212.39738 -0.00033914584 -0.0019745678 0.001245535 -0.00028840472 -212.39738 0 11010 -212.39738 -212.39738 0.00034471882 1.3912246e-05 0.00064891396 0.00037133026 -212.39738 0 Loop time of 0.193045 on 1 procs for 6 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381812 -212.397381812 -212.397381812 Force two-norm initial, final = 1.8801e-05 4.68624e-06 Force max component initial, final = 6.60126e-06 2.03238e-06 Final line search alpha, max atom move = 1 2.03238e-06 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17075 | 0.17075 | 0.17075 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Other | | 0.02178 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11010 -212.39738 -212.39738 -7.7945133e-05 -0.0013797878 0.0015180314 -0.00037207899 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 11010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11010 -212.39738 -212.39738 -7.7945133e-05 -0.0013797878 0.0015180314 -0.00037207899 -212.39738 0 11100 -212.39738 -212.39738 0.00079164333 -0.00086237028 0.003517548 -0.00028024775 -212.39738 0 11154 -212.39738 -212.39738 -1.8742346e-05 -0.00045413296 -0.00081170287 0.0012096088 -212.39738 0 Loop time of 4.40988 on 1 procs for 144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.39738185 -212.39738185 -212.39738185 Force two-norm initial, final = 1.89531e-05 5.82247e-06 Force max component initial, final = 6.50956e-06 3.78846e-06 Final line search alpha, max atom move = 1 3.78846e-06 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1946 | 4.1946 | 4.1946 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031664 | 0.031664 | 0.031664 | 0.0 | 0.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Other | | 0.1833 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11154 -212.39738 -212.39738 0.00020305069 0.0001699598 -0.0011991046 0.0016382968 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 11154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11154 -212.39738 -212.39738 0.00020305069 0.0001699598 -0.0011991046 0.0016382968 -212.39738 0 11197 -212.39738 -212.39738 -9.0518401e-05 0.00070044013 0.00088764363 -0.001859639 -212.39738 0 Loop time of 1.32336 on 1 procs for 43 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381806 -212.397381806 -212.397381806 Force two-norm initial, final = 1.12921e-05 6.91076e-06 Force max component initial, final = 5.1311e-06 5.82434e-06 Final line search alpha, max atom move = 1 5.82434e-06 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Other | | 0.06678 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11197 -212.39738 -212.39738 0.00011039334 0.0014697613 0.00040612956 -0.0015447108 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 11197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11197 -212.39738 -212.39738 0.00011039334 0.0014697613 0.00040612956 -0.0015447108 -212.39738 0 11200 -212.39738 -212.39738 -0.003750445 -0.0098526962 0.0057297022 -0.007128341 -212.39738 0 11300 -212.39738 -212.39738 2.0593714e-05 -3.0813069e-06 5.5685984e-05 9.1764641e-06 -212.39738 0 11355 -212.39738 -212.39738 -1.419371e-05 -3.5442686e-05 8.0401732e-06 -1.5178618e-05 -212.39738 0 Loop time of 4.76365 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381812 -212.397381812 -212.397381812 Force two-norm initial, final = 1.10309e-05 1.24604e-07 Force max component initial, final = 4.83799e-06 1.11006e-07 Final line search alpha, max atom move = 1 1.11006e-07 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4593 | 4.4593 | 4.4593 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09354 | 0.09354 | 0.09354 | 0.0 | 1.96 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Other | | 0.2104 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11355 -212.39738 -212.39738 -0.00011203546 -0.0004382844 0.00026058077 -0.00015840276 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 11355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11355 -212.39738 -212.39738 -0.00011203546 -0.0004382844 0.00026058077 -0.00015840276 -212.39738 0 11368 -212.39738 -212.39738 -1.6713454e-06 0.00024398981 0.00012405861 -0.00037306247 -212.39738 0 Loop time of 0.403861 on 1 procs for 13 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381803 -212.397381803 -212.397381803 Force two-norm initial, final = 4.6351e-06 1.52804e-06 Force max component initial, final = 1.6354e-06 1.16842e-06 Final line search alpha, max atom move = 1 1.16842e-06 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39988 | 0.39988 | 0.39988 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.01 Other | | 0.002916 | | | 0.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11368 -212.39738 -212.39738 -0.00010473335 -0.00012254512 0.00035307133 -0.00054472627 -212.39738 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 11368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11368 -212.39738 -212.39738 -0.00010473335 -0.00012254512 0.00035307133 -0.00054472627 -212.39738 0 11400 -212.39738 -212.39738 0.00014637422 0.00014607435 0.00014797788 0.00014507042 -212.39738 0 11457 -212.39738 -212.39738 1.7510697e-06 1.6495263e-06 1.7578859e-06 1.8457967e-06 -212.39738 0 Loop time of 2.70854 on 1 procs for 89 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212.397381806 -212.397381806 -212.397381806 Force two-norm initial, final = 4.80945e-06 9.52158e-09 Force max component initial, final = 1.70607e-06 5.78099e-09 Final line search alpha, max atom move = 1 5.78099e-09 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5876 | 2.5876 | 2.5876 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027304 | 0.027304 | 0.027304 | 0.0 | 1.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Other | | 0.09345 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:16 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************